Home
 Publications
 Projects
 Training
 Products
 About
 Team
 Contacts

/ Publications

19 September 2025 
The stability and conductive properties of the MNb2O6 phases (M = Ba, Sr): full theoretical and experimental study.

Morkhova Y.A., Egorova A.V., Koroleva M.S., Merzlyakova E.D., Legonkova V.S., Kabanov A.A. The stability and conductive properties of the MNb2O6 phases (M = Ba, Sr): full theoretical and experimental study. Journal of Applied Electrochemistry, 2025. doi: 10.1007/s10800-025-02353-7 IF 3.0

Tags: , , ,

 
PUB20250814 14 August 2025 
Concept of the Supporting Substructure in Intermetallics: V, Nb, and Ta Binary Compounds and Alloys.

Blatova O.A., Slavnov T.D., Dvoryanova E.M., Afanaseva A.D., Grebennikov A.M., Blatov V.A. Concept of the Supporting Substructure in Intermetallics: V, Nb, and Ta Binary Compounds and Alloys. Crystal Growth & Design, 2025, 25 (17), 7328–7335. doi: 10.1021/acs.cgd.5c01027 IF 3.4

Tags: , , , , ,

 
20250905-01 6 August 2025 
AI-guided ab initio molecular dynamics study of proton migration in a hydrated MOF for PEMFC applications.

Eman F. Shams, Hammed H.A.M. Hassan, Alexander P. Shevchenko, Yelizaveta A. Morkhova, Morsy Abu-Youssef AI-guided ab initio molecular dynamics study of proton migration in a hydrated MOF for PEMFC applications. International Journal of Hydrogen Energy, 2025, 162, 150736. doi: 10.1016/j.ijhydene.2025.150736 IF 8.3

Tags: , , ,

 
PUB20250708 8 July 2025 
Structures of phospho­nitrides in light of the extended Zintl–Klemm concept.

Vegas A., Osman H. H., Muñoz A., Blatov V. A., Manjón F. J. Structures of phospho­nitrides in light of the extended Zintl–Klemm concept. Acta Crystallographica Section B, 2025, 81 (4), 378-394. doi: 10.1107/S2052520625004263 IF 1.3

Tags: , ,

 
PUB20250704 4 July 2025 
The concept of ‘color’ topological type: classification and modeling of intermetallic compounds.

Polina D. Martynova, Olga A. Blatova and Vladislav A. Blatov The concept of ‘color’ topological type: classification and modeling of intermetallic compounds. CrystEngComm, 2025, 27 (31), 5304–5311. doi: 10.1039/D5CE00590F IF 2.6

Tags: , , , ,

 
PUB20250702 2 July 2025 
Pivotal Role of A-Site Elements in the Stability and Mechanical Properties of h-MAB Phases.

Duo Feng, Zhiqi Wang, Nanxi Miao, Vladislav A. Blatov, Junjie Wang Pivotal Role of A-Site Elements in the Stability and Mechanical Properties of h-MAB Phases. Chemistry of Materials, 2025, 37 (14), 5183–5194. doi: 10.1021/acs.chemmater.5c00874 IF 7.0

Tags: , , ,

 
PUB20250701 1 July 2025 
Retrieving Data from Crystal Structures of Homoleptic Complexes: Secondary Building Units.

A. P. Shevchenko, A. A. Pershin & E. A. Morkhova Retrieving Data from Crystal Structures of Homoleptic Complexes: Secondary Building Units. Journal of Structural Chemistry, 2025, 66 (6), 1122–1146. doi: 10.1134/S0022476625060022 IF 1.4

Tags: , , , ,

 
PUB20250627 27 June 2025 
A Mild Recyclable MOF-based Brominating Agent Br2@CAU-10-PDC with HBr Trapping Function.

Evgeniy A. Kvetkin, Yelizaveta A. Morkhova, Andrey V. Sokolov A Mild Recyclable MOF-based Brominating Agent Br2@CAU-10-PDC with HBr Trapping Function. ChemPlusChem, 2025, 90 (9), e202500287. doi: 10.1002/cplu.202500287 IF 2.8

Tags: , , ,

 
17 June 2025 
Comparative analysis of mechanical properties of porous structures obtained on the basis of triply periodic P-surfaces.

M. A. Frolov, M. I. Smolkov, A. F. Krutov, A. V. Burchakov & V. A. Blatov Comparative analysis of mechanical properties of porous structures obtained on the basis of triply periodic P-surfaces. Mechanics of Advanced Materials and Structures, 2025. doi: 10.1080/15376494.2025.2518468 IF 3.6

Tags: , , , , , ,

 
PUB20250617 17 June 2025 
The study of the structure and conductive properties of an iron gallate MOF: [FeIII(C7H4O5)]n·2nH2O.

Andrey V. Sokolov, Yelizaveta A. Morkhova, Maxim N. Kachalkin and Alexander A. Shindro The study of the structure and conductive properties of an iron gallate MOF: [FeIII(C7H4O5)]n·2nH2O. New Journal of Chemistry, 2025, 49 (28), 12174-12181. doi: 10.1039/D5NJ01241D IF 2.5

Tags: , , ,

 
PUB20250527 27 May 2025 
Pathways for Li+ migration in Li1+xV3O8: Geometrical-topological analysis.

E.A. Sherstobitova, Ye.A. Morkhova, N.V. Proskurnina, M.S. Shchelkanova, G.Sh. Shekhtman, M.A. Semkin, P.E. Romashko, A.N. Pirogov, V.I. Voronin, N.A. Kabanova, A.F. Gubkin Pathways for Li+ migration in Li1+xV3O8: Geometrical-topological analysis. Solid State Ionics, 2025, 427, 116904. doi: 10.1016/j.ssi.2025.116904 IF 3.0

Tags: , , ,

 
PUB20250527 27 May 2025 
Ionic transport and luminescence properties in sodium- and fluorine-co-doped rare-earth molybdates NaLn4Mo3O15F (Ln = Sm–Tb).

Ekaterina Orlova, Yelizaveta A. Morkhova, Timofei A. Sorokin, Elena Yu. Zakharova, Elena Kharitonova, Nikolay Viktorovich Lyskov, Roman Shendrik, Artem A. Kabanov, V. O. Yapaskurt and Olga Alekseeva Ionic transport and luminescence properties in sodium- and fluorine-co-doped rare-earth molybdates NaLn4Mo3O15F (Ln = Sm–Tb). Dalton Transactions, 2025, 54 (24), 9689–9700. doi: 10.1039/D5DT00809C IF 3.5

Tags: , , , ,

 
PUB20250417 17 April 2025 
A Complete Study of MAX Phases Ti3Si1–xCuxC2 (0 ≤ x ≤ 1) Formation: Ab Initio Calculations and Sustainable Synthesis.

Yelizaveta A. Morkhova, Emil R. Umerov, Vladislav T. Osipov, Andrey V. Sokolov, Artem A. Kabanov A Complete Study of MAX Phases Ti3Si1–xCuxC2 (0 ≤ x ≤ 1) Formation: Ab Initio Calculations and Sustainable Synthesis. The Journal of Physical Chemistry C, 2025, 129 (17), 8319–8325. doi: 10.1021/acs.jpcc.5c00122 IF 3.3

Tags: , , , , , ,

 
PUB20250310 10 March 2025 
How metal ions link in metal–organic frameworks: dots, rods, sheets, and 3D secondary building units exemplified by a Y(iii) 4,4′-oxydibenzoate.

Cyrielle L. F. Dazem, Niklas Ruser, Erik Svensson Grape, A. Ken Inge, Davide M. Proserpio, Norbert Stock and Lars Öhrström How metal ions link in metal–organic frameworks: dots, rods, sheets, and 3D secondary building units exemplified by a Y(iii) 4,4′-oxydibenzoate. Dalton Transactions, 2025. doi: 10.1039/D5DT00271K IF 3.5

Tags: ,

 
4a53092a-c4b0-4ab6-8704-9a9185d9d3b0 20 February 2025 
Bismuth-induced oxygen vacancies on CuO/Cu2O nanospheres for selective and active electrchemical CO2 reduction to C2H4.

Hao Lan, Binhao Shen, Shuying Gao,Tianbo Jia,Han Wang, Li Song, Khegay Lyubov Nikolaevna, Yelizaveta A. Morkhova, Rashidov Amir Ismailovich, Diwei Shi, Hengcong Tao Bismuth-induced oxygen vacancies on CuO/Cu2O nanospheres for selective and active electrchemical CO2 reduction to C2H4. Surfaces and Interfaces, 2025, 60, 106074. doi: 10.1016/j.surfin.2025.106074 IF 5.7

Tags: , ,

 
PUB20250207 7 February 2025 
High-throughput screening of phosphide compounds for potassium-ion conductive cathode application.

Yawen Li, Natalia A. Kabanova, Vladislav A. Blatov, Junjie Wang High-throughput screening of phosphide compounds for potassium-ion conductive cathode application. Journal of Materials Informatics, 2025, 5, 21. doi: 10.20517/jmi.2024.87 IF 5.6

Tags: , , , ,

 
PUB20250129 29 January 2025 
Hierarchical screening of ICSD to search for new high-conductive solid-state materials among mixed polyanionic oxohalides for sodium-ion batteries.

Yelizaveta A. Morkhova, Vladislav T. Osipov, Alexander V. Antonyuk & Irina A. Naugolnova Hierarchical screening of ICSD to search for new high-conductive solid-state materials among mixed polyanionic oxohalides for sodium-ion batteries. Journal of Solid State Electrochemistry, 2025, 29 (7), 3043–3050. doi: 10.1007/s10008-025-06205-4 IF 2.6

Tags: , , , ,

 
20250208-01 24 January 2025 
Experimental and numerical study of thermal and mechanical properties of porous materials based on triply periodic surfaces.

Anton V. Eremin, Mikhail A. Frolov, Alexander F. Krutov, Mikhail I. Smolkov, Dmitry M. Bragin, Andrey I. Popov Experimental and numerical study of thermal and mechanical properties of porous materials based on triply periodic surfaces. Materials and Solidification, 2025, 1, 9580001. doi: 10.26599/MAS.2025.9580001

Tags: , , ,

 
PUB20250114 14 January 2025 
Crystalline porous frameworks based on double extension of metal–organic and covalent organic linkages.

Kenichi Endo, Stefano Canossa, Fabian Heck, Davide M. Proserpio, M. Satukbugra Istek, Friedrich Stemmler, Joris van Slageren, Sean Hartmann, Achim Hartschuh & Bettina V. Lotsch Crystalline porous frameworks based on double extension of metal–organic and covalent organic linkages. Nature Synthesis, 2025, 4 (5), 603–613. doi: 10.1038/s44160-024-00719-x IF 8.18

Tags: ,

 
PUB20241223 23 December 2024 
Merging and Clipping Nets for the Synthesis of Three- and Two-Merged Net Metal-Organic Frameworks.

Yunhui Yang, Pilar Fernández-Seriñán, Borja Ortín-Rubio, Partha Samanta, Felipe Gándara, Davide M. Proserpio, Dongsik Nam, Judith Juanhuix, Inhar Imaz, Daniel Maspoch Merging and Clipping Nets for the Synthesis of Three- and Two-Merged Net Metal-Organic Frameworks. Journal of the American Chemical Society, 2025, 147 (1), 1344–1355. doi: 10.1021/jacs.4c15936 IF 14.5

Tags: ,

 
PUB20241114 14 November 2024 
A low copper content alloy Al(1-x)Cux, x≤0.1: a joint computational and experimental study.

M.A. Frolov, E.M. Dvoryanova, A.F. Krutov, V.E. Pavlova, A.V. Burchakov, V.A. Novikov, O.A. Blatova, A.V. Sokolov, A.P. Zentsov, V.Yu. Sorokin, A.N. Gataullin, S.S. Petrov, M.O. Kudryashova, A.A. Kabanov, V.A. Blatov A low copper content alloy Al(1-x)Cux, x≤0.1: a joint computational and experimental study. Physica B: Condensed Matter, 2025, 697, 416741. doi: 10.1016/j.physb.2024.416741 IF 2.8

Tags: , , , , , , , , ,

 
PUB20241104 4 November 2024 
Three in one: engineering MOF channels via coordinated water arrays for regulated separation of alkanes and alkenes.

Lu-Lu Ma, Pavel N. Zolotarev, Kang Zhou, Xin Zhou, Jiaqi Liu, Jiafeng Miao, Shenfang Li, Guo-Ping Yang, Yao-Yu Wang, Davide M. Proserpio, Jing Li and Hao Wang Three in one: engineering MOF channels via coordinated water arrays for regulated separation of alkanes and alkenes. Chemical Science, 2024, 15 (46), 19556–19563. doi: 10.1039/D4SC05286B IF 7.6

Tags: ,

 
PUB20241031 31 October 2024 
The extended investigation of the conductive characteristics of monoclinic tungstates with the Bi3.24Ln2W0.76O10.14 (Ln = La, Pr or Nd) composition.

Ekaterina Orlova, Yelizaveta A. Morkhova, Nikolay Viktorovich Lyskov, Anastasia Egorova, Egor Baldin, Artem A Kabanov, Elena Kharitonova and V. I. Voronkova The extended investigation of the conductive characteristics of monoclinic tungstates with the Bi3.24Ln2W0.76O10.14 (Ln = La, Pr or Nd) composition. Dalton Transactions, 2024, 53 (48), 19403–19411. doi: 10.1039/D4DT02462A IF 3.5

Tags: , , , ,

 
PUB20241028 28 October 2024 
When topology meets geometry: topological motifs and uniformity of atomic sublattices in inorganic crystals.

Inna V. Medrish and Vladislav A. Blatov When topology meets geometry: topological motifs and uniformity of atomic sublattices in inorganic crystals. CrystEngComm, 2024, 26 (45), 6410–6419. doi: 10.1039/D4CE01009D IF 2.6

Tags: , , ,

 
PUB20241023 23 October 2024 
The “reaction zone” concept in modeling solid-state transformations and predicting crystal structures.

Ekaterina O. Bukhteeva & Vladislav A. Blatov The “reaction zone” concept in modeling solid-state transformations and predicting crystal structures. Structural Chemistry, 2025, 36 (1), 77–87. doi: 10.1007/s11224-024-02402-5 IF 2.1

Tags: , , ,

 
PUB20241014 14 October 2024 
Stability of inorganic ionic structures: the uniformity approach.

A. P. Shevchenko and V. A. Blatov Stability of inorganic ionic structures: the uniformity approach. Acta Crystallographica Section A, 2024, А80 (6), 446-456. doi: 10.1107/S2053273324009008 IF 2.1

Tags: , , , ,

 
PUB20240909 9 September 2024 
Topology of Intermetallic Crystals: Classification, Uniformity, and Transitions.

Olga A. Blatova, Tikhon D. Slavnov, Anastasiya D. Afanasieva, Alexei M. Grebennikov, Vladislav A. Blatov Topology of Intermetallic Crystals: Classification, Uniformity, and Transitions. Inorganic Chemistry, 2024, 63 (38), 17881–17890. doi: 10.1021/acs.inorgchem.4c03033 IF 4.3

Tags: , , , , ,

 
PUB20240909 9 September 2024 
Topological relations between crystal structures: a route to predicting inorganic materials.

Natalia A. Kabanova, Ekaterina A. Grishina, Vladislav T. Osipov, Valeria E. Pavlova, Maria A. Solodovnikova, Artem A. Kabanov & Vladislav A. Blatov Topological relations between crystal structures: a route to predicting inorganic materials. Structural Chemistry, 2024, 35 (6), 1793–1803. doi: 10.1007/s11224-024-02379-1 IF 2.1

Tags: , , , , , , , ,

 
PUB20240828 28 August 2024 
Extended Modeling and Experimental Study of the Li+-Ionic Conductivity in Li1.5+xAl0.5Ge1.5SixP3–xO12, x = 0; 0.1.

Svetlana V. Pershina, Yelizaveta A. Morkhova, Artem A. Kabanov, Kirill S. Okhotnikov, Eugene A. Filippov, Vladimir A. Elterman, Tamara A. Kuznetsova, Vladimir I. Voronin, George N. Starostin Extended Modeling and Experimental Study of the Li+-Ionic Conductivity in Li1.5+xAl0.5Ge1.5SixP3–xO12, x = 0; 0.1. The Journal of Physical Chemistry C, 2024, 128 (36), 14871–14879. doi: 10.1021/acs.jpcc.4c02613 IF 3.3

Tags: , , , ,

 
PUB20240718 18 July 2024 
Migration paths of the Na+-ion diffusion for minerals of the lovozerite group: crystallochemical and DFT modeling.

Natalia A. Kabanova Migration paths of the Na+-ion diffusion for minerals of the lovozerite group: crystallochemical and DFT modeling. CrystEngComm, 2024, 26 (31), 4156–4166. doi: 10.1039/D4CE00545G IF 2.6

Tags: , ,

 
PUB20240717 17 July 2024 
A Sodium Germanosilicide with Unusual Network Topology.

Julia-Maria Hübner, Thomas B. Shiell, Piotr A. Guńka, Shuo Tao, Li Zhu, Mads Fonager Hansen, Emma S. Bullock, Stella Chariton, Vitali B. Prakapenka, Yingwei Fei, Vladislav A. Blatov, Davide M. Proserpio, and Timothy A. Strobel A Sodium Germanosilicide with Unusual Network Topology. Journal of the American Chemical Society, 2024, 146 (30), 20544–20549. doi: 10.1021/jacs.4c03960 IF 16.383

Tags: , , ,

 
PUB20240615 15 June 2024 
High-throughput search for new solid-state sodium-conducting materials among polyanionic oxides.

Yelizaveta A. Morkhova, Alexander V. Antonyuk & Irina A. Naugolnova High-throughput search for new solid-state sodium-conducting materials among polyanionic oxides. Journal of Solid State Electrochemistry, 2024, 28 (10), 3665–3671. doi: 10.1007/s10008-024-05965-9 IF 2.5

Tags: , , ,

 
PUB20240604 4 June 2024 
A set of new promising solid chalcogenides for Na-ion batteries: yield from the crystal chemical, Monte-Carlo and quantum-chemical calculations.

Yelizaveta A. Morkhova, Alexander V. Antonyuk, Artem A. Kabanov, Vladislav A. Blatov A set of new promising solid chalcogenides for Na-ion batteries: yield from the crystal chemical, Monte-Carlo and quantum-chemical calculations. ChemPhysChem, 2024, 25 (18), e202400067. doi: 10.1002/cphc.202400067 IF 3.181

Tags: , , , , , ,

 
PUB20240416 25 April 2024 
Exhaustive Study of Electrical Conductivity in the MNb2-xTixO6-0.5x (M = Mg, Ca, Zn; x = 0, 0.1, 0.2) Columbite.

Yelizaveta Morkhova, Mariia Koroleva, Anastasia Egorova, Aleksei Krasnov, Inna Starostina and Artem Kabanov Exhaustive Study of Electrical Conductivity in the MNb2-xTixO6-0.5x (M = Mg, Ca, Zn; x = 0, 0.1, 0.2) Columbites. ECS Advances, 2024, 3 (2), 024504. doi: 10.1149/2754-2734/ad3f31

Tags: , ,

 
PUB20240324-2 25 March 2024 
Machine Learning As a Tool to Accelerate the Search for New Materials for Metal-Ion Batteries.

V. T. Osipov, M. I. Gongola, Ye. A. Morkhova, A. P. Nemudryi & A. A. Kabanov Machine Learning As a Tool to Accelerate the Search for New Materials for Metal-Ion Batteries. Doklady Mathematics, 2023, 108 (Suppl 2), S476–S483. doi: 10.1134/S1064562423701612 IF 0.6

Tags: , , , ,

 
PUB20240322 22 March 2024 
Comprehensive study of the synthetic tychite, Na6Mg2(CO3)4SO4: synthesis, structure and conductive properties.

Alexander A. Shindrov and Yelizaveta A. Morkhova Comprehensive study of the synthetic tychite, Na6Mg2(CO3)4SO4: synthesis, structure and conductive properties. Dalton Transactions, 2024, 53 (15), 6618–6624. doi: 10.1039/D4DT00396A IF 4.0

Tags: , ,

 
PUB20240224 24 February 2024 
Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data.

Ekaterina I. Orlova, Yelizaveta A. Morkhova, Anastasia V. Egorova, Artem A. Kabanov, Egor D. Baldin, Elena P. Kharitonova, Nikolay V. Lyskov, Vasiliy O. Yapaskurt,Olga A. Alekseeva, Valentina I. Voronkova and Daniil V. Korona Extensive research of conductivity in the fluorite-like KLn4Mo3O15F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data. Physical Chemistry Chemical Physics, 2024, 26 (9), 7772–7782. doi: 10.1039/D3CP06134E IF 3.3

Tags: , , , ,

 
PUB20240219 19 February 2024 
Theoretical study of the oxygen ion conductivity and modeling new hollandite-type structures LnM6O12 (Ln = Pr, Nd; M = Ti, Nb, Mo).

Natalia A. Kabanova Theoretical study of the oxygen ion conductivity and modeling new hollandite-type structures LnM6O12 (Ln = Pr, Nd; M = Ti, Nb, Mo). Computational and Theoretical Chemistry, 2024, 1234, 114516. doi: 10.1016/j.comptc.2024.114516 IF 2.8

Tags: , ,

 
PUB20240201 1 February 2024 
A redox active rod coordination polymer from tetrakis(4-carboxylic acid biphenyl)tetrathiafulvalene.

Nicolas Zigon, Federica Solano, Pascale Auban-Senzier, Stéphane Grolleau, Thomas Devic, Pavel N. Zolotarev, Davide M. Proserpio, Bolesław Barszcz, Iwona Olejniczak and Narcis Avarvari A redox active rod coordination polymer from tetrakis(4-carboxylic acid biphenyl)tetrathiafulvalene. Dalton Transactions, 2024, 53 (10), 4805–4813. doi: 10.1039/D3DT04280D IF 4.0

Tags: ,

 
PUB20240124 24 January 2024 
Mechanical properties of porous materials based on new triply periodic and minimal surfaces.

Anton V. Eremin, Michael A. Frolov, Alexander F. Krutov, Michael I. Smolkov, Alexander S. Shulga, Dmitry M. Bragin, Andrey I. Popov & Vladislav A. Blatov Mechanical properties of porous materials based on new triply periodic and minimal surfaces. Mechanics of Advanced Materials and Structures, 2024, 31(29), 11320–11336. doi: 10.1080/15376494.2024.2303724 IF 3.338

Tags: , , , , ,

 
PUB20240118 18 January 2024 
Topological Analysis and Structural Role of Silicon Motifs in Metal Silicides.

Inna V. Medrish, Maria A. Solodovnikova, Artem A. Kabanov, and Vladislav A. Blatov Topological Analysis and Structural Role of Silicon Motifs in Metal Silicides. Crystal Growth & Design, 2024, 24 (3), 1308–1318. doi: 10.1021/acs.cgd.3c01282 IF 3.8

Tags: , , , , ,

 
PUB20231229 29 December 2023 
An Octacarboxylate-Linked Sodium Metal–Organic Framework with High Porosity.

Jiafeng Miao, Wells Graham, Jiaqi Liu, Ena Clementine Hill, Lu-Lu Ma, Saif Ullah, Hai-Lun Xia, Fu-An Guo, Timo Thonhauser, Davide M. Proserpio, Jing Li, and Hao Wang An Octacarboxylate-Linked Sodium Metal–Organic Framework with High Porosity. Journal of the American Chemical Society, 2024, 146 (1), 84–88. doi: 10.1021/jacs.3c11260 IF 15.0

Tags: ,

 
20240111-01 25 December 2023 
The AM-4 Family of Layered Titanosilicates: Single-Crystal-to-Single-Crystal Transformation, Synthesis and Ionic Conductivity.

Galina O. Kalashnikova, Sergey V. Krivovichev, Victor N. Yakovenchuk, Ekaterina A. Selivanova, Margarita S. Avdontсeva, Gregory Yu. Ivanyuk, Yakov A. Pakhomovsky, Darya V. Gryaznova, Natalya A. Kabanova, Yelizaveta A. Morkhova, Olga Yu. Sinel’shchikova, Vladimir N. Bocharov, Anatoly I. Nikolaev, Olga F. Goychuk, Sergei N. Volkov and Taras L. Panikorovskii The AM-4 Family of Layered Titanosilicates: Single-Crystal-to-Single-Crystal Transformation, Synthesis and Ionic Conductivity. Materials, 2024, 17(1), 111. doi: 10.3390/ma17010111 IF 3.4

Tags: , , ,

 
20240204-01 23 December 2023 
High-throughput screening of oxygen ion conductors with BaaXbOc and SrdYeOf compositions: Crystallochemical and DFT-calculations.

Natalia A. Kabanova, Marya A. Galstyan, Eugeny I. Frolov High-throughput screening of oxygen ion conductors with BaaXbOc and SrdYeOf compositions: Crystallochemical and DFT-calculations. Solid State Ionics, 2024, 405, 116423. doi: 10.1016/j.ssi.2023.116423 IF 3.2

Tags: , , ,

 
PUB20231221 21 December 2023 
The effect of lithium sources and thermal treatment on the structure and electrochemistry of Li1.2Ti0.4Mn0.4O2 and Li1.3Nb0.3Mn0.4O2 cathodes.

Olga A. Podgornova, Kseniya V. Mishchenko, Maria A. Kirsanova, Daria O. Semykina, Yelizaveta A. Morkhova & Nina V. Kosova The effect of lithium sources and thermal treatment on the structure and electrochemistry of Li1.2Ti0.4Mn0.4O2 and Li1.3Nb0.3Mn0.4O2 cathodes. Journal of Solid State Electrochemistry, 2024, 28 (7), 2351–2362. doi: 10.1007/s10008-023-05781-7 IF 2.5

Tags: , ,

 
PUB20231215 15 December 2023 
A Novel Class of Multivalent Ionic Conductors of the La3CuSiS7 Structure Type: the Results of Stepwise ICSD Screening.

Artem A. Kabanov, Yelizaveta A. Morkhova, Vladislav Osipov, Manuel Rothenberger, Tilmann Leisegang and Vladislav A. Blatov A Novel Class of Multivalent Ionic Conductors of the La3CuSiS7 Structure Type: the Results of Stepwise ICSD Screening. Physical Chemistry Chemical Physics, 2024, 26 (3), 2622–2628. doi: 10.1039/D3CP04510B IF 3.3

Tags: , , , , , ,

 
PUB20231211 11 December 2023 
Rational Design and Reticulation of Infinite qbe Rod Secondary Building Units into Metal–Organic Frameworks through a Global Desymmetrization Approach for Inverse C3H8/C3H6 Separation.

Wei Gong, Yi Xie, Akihito Yamano, Sho Ito, Eric W. Reinheimer, Jinqiao Dong, Christos D. Malliakas, Davide M. Proserpio, Yong Cui, Omar K. Farha Rational Design and Reticulation of Infinite qbe Rod Secondary Building Units into Metal–Organic Frameworks through a Global Desymmetrization Approach for Inverse C3H8/C3H6 Separation. Angewandte Chemie, 2024, 63(5), e202318475. doi: 10.1002/anie.202318475 IF 16.823

Tags: ,

 
PUB20231123 22 November 2023 
Stability of intermetallic compounds: Geometrical and topological aspects.

Olga A. Blatova, Maria A. Solodovnikova, Ekaterina M. Egorova, Vladislav A. Blatov Stability of intermetallic compounds: Geometrical and topological aspects. Intermetallics, 2024, 164, 108124. doi: 10.1016/j.intermet.2023.108124 IF 4.4

Tags: , , , ,

 
PUB20231114 14 November 2023 
Hierarchical topological analysis of crystal structures: the skeletal net concept.

Blatova O. A. and Blatov V. A. Hierarchical topological analysis of crystal structures: the skeletal net concept. Acta Crystallographica Section A, 2024, 80 (1), 65–71. doi:10.1107/S2053273323008975 IF 2.290

Tags: , , ,

 
PUB20231027_2 27 October 2023 
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.

Borja Ortín-Rubio, Jaume Rostoll-Berenguer, Carlos Vila, Davide M. Proserpio, Vincent Guillerm, Judith Juanhuix, Inhar Imaz and Daniel Maspoch Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers. Chemical Science, 2023, 14, 12984–12994. doi: 10.1039/d3sc04406h IF 8.4

Tags: ,

 
PUB20231027 27 October 2023 
Theoretical and Experimental Study of the Structure and Electrochemical Properties of V-Doped TiNb2O7 Anode for Lithium-Ion Batteries.

Dmitry Z. Tsydypylov, Artem A. Kabanov, Yelizaveta A. Morkhova, Kirill S. Okhotnikov, and Nina V. Kosova Theoretical and Experimental Study of the Structure and Electrochemical Properties of V-Doped TiNb2O7 Anode for Lithium-Ion Batteries. The Journal of Physical Chemistry C, 2023, 127 (44), 21829–21840. doi:10.1021/acs.jpcc.3c05633 IF 3.7

Tags: , , ,

 
PUB20230819 19 August 2023 
First Finding of High-Pressure Modifications of Na2CO3 and K2CO3 with sp3-Hybridized Carbon Atoms.

Pavel N. Gavryushkin, Nursultan E. Sagatov, Dinara N. Sagatova, Altyna Bekhtenova, Maksim V. Banaev, Eugeny V. Alexandrov, and Konstantin D. Litasov First Finding of High-Pressure Modifications of Na2CO3 and K2CO3 with sp3-Hybridized Carbon Atoms. Crystal Growth & Design, 2023, 23 (9), 6589–6596. doi: 10.1021/acs.cgd.3c00507 IF 3.8

Tags: , ,

 
PUB20230819 19 August 2023 
Comprehensive study of conductivity in the series of monoclinic oxymolybdates: Ln2MoO6 (Ln = Sm, Gd, Dy).

Yelizaveta A. Morkhova, Ekaterina I. Orlova, Artem A. Kabanov, Timofei A. Sorokin, Anastasia V. Egorova, Artem R. Gilev, Elena P. Kharitonova , Nikolay V. Lyskov, Valentina I. Voronkova, Natalia A. Kabanova Comprehensive study of conductivity in the series of monoclinic oxymolybdates: Ln2MoO6 (Ln = Sm, Gd, Dy). Solid State Ionics, 2023, 400, 116337. doi: 10.1016/j.ssi.2023.116337 IF 3.2

Tags: , , , , ,

 
PUB20230723 26 July 2023 
Zinc(II) complexes of 3,5-bis(4-pyridyl)-1H-1,2,4-triazole: synthesis, the role of counter-anions in the formation of a type of crystal structure, and luminescence properties.

Alexey N. Gusev, Elena V. Braga, Ekaterina A. Zamnius, Igor A. Nauhatskiy, Maria A. Kryukova, Mikhail A. Kiskin, Eugeny V. Alexandrov, Andrey V. Sokolov, Wolfgang Linert Zinc(II) complexes of 3,5-bis(4-pyridyl)-1H-1,2,4-triazole: synthesis, the role of counter-anions in the formation of a type of crystal structure, and luminescence properties. Polyhedron, 2023, 243, 116573. doi: 10.1016/j.poly.2023.116573 IF 2.6

Tags: , , ,

 
PUB20230723-0706 6 July 2023 
Impacts of Alkali Metals on the Structures and Properties of Fe(III) Heterometallic Cyclobutane-1,1-dicarboxylate Complexes.

Daniil O. Blinou, Ekaterina N. Zorina-Tikhonova, Julia K. Voronina, Maxim A. Shmelev, Anna K. Matiukhina, Pavel N. Vasilyev, Nikolay N. Efimov, Eugeny V. Alexandrov, Mikhail A. Kiskin, and Igor L. Eremenko Impacts of Alkali Metals on the Structures and Properties of Fe(III) Heterometallic Cyclobutane-1,1-dicarboxylate Complexes. Crystal Growth & Design, 2023, 23 (8), 5571–5582. doi: 10.1021/acs.cgd.3c00201 IF 3.8

Tags: , , ,

 
PUB20230522 22 May 2023 
Novel Topological Motifs and Superconductivity in Li-Cs System.

Hong-Mei Huang, Qiang Zhu, Vladislav A. Blatov, Artem R. Oganov, Xiaoting Wei, Peng Jiang, and Yan-Ling Li Novel Topological Motifs and Superconductivity in Li-Cs System. Nano Letters, 2023, 23 (11), 5012–5018. doi: 10.1021/acs.nanolett.3c00875 IF 12.262

Tags: , ,

 
PUB20230519 19 May 2023 
Four metal-organic frameworks for the sensing of oxytetracycline/nitrofurazone and Fe3+ ions.

Xu-Peng Zhang, Lianshe Fu, Olga A. Blatova, Guang-Hua Cui Four metal-organic frameworks for the sensing of oxytetracycline/nitrofurazone and Fe3+ ions. Journal of Solid State Chemistry, 2023, 324, 124124. doi: 10.1016/j.jssc.2023.124124 IF 3.656

Tags: , ,

 
PUB20230508 8 May 2023 
Activation Energy of Ion Diffusion in an Electrode Material: Theoretical Calculation and Experimental Estimation with LiCoVO4 as an Example.

Kirill S. Rybakov, Arseni V. Ushakov, and Artem A. Kabanov Activation Energy of Ion Diffusion in an Electrode Material: Theoretical Calculation and Experimental Estimation with LiCoVO4 as an Example. Processes, 2023, 11 (5), 1427. doi: 10.3390/pr11051427 IF 3.352

Tags: , , ,

 
PUB20230426 26 April 2023 
Unlocking New Topologies in Zr-Based Metal–Organic Frameworks by Combining Linker Flexibility and Building Block Disorder.

Charlotte Koschnick, Maxwell W. Terban, Ruggero Frison, Martin Etter, Felix A. Böhm, Davide M. Proserpio, Simon Krause, Robert E. Dinnebier, Stefano Canossa, and Bettina V. Lotsch Unlocking New Topologies in Zr-Based Metal–Organic Frameworks by Combining Linker Flexibility and Building Block Disorder. Journal of the American Chemical Society, 2023, 145 (18), 10051–10060. doi: 10.1021/jacs.2c13731 IF 16.383

Tags: ,

 
PUB20230421 21 April 2023 
A topological approach to reconstructive solid-state transformations and its application for generation of new carbon allotropes.

A. A. Kabanov, E. O. Bukhteeva and V. A. Blatov A topological approach to reconstructive solid-state transformations and its application for generation of new carbon allotropes. Acta Crystallographica Section B, 2023, 79 (3), 198–206. doi: 10.1107/S205252062300255X IF 4.933

Tags: , , , ,

 
20230427-01 12 April 2023 
Local Atomic Configurations in Intermetallic Crystals: Beyond the First Coordination Shell.

Olga A. Blatova, Vladislav T. Osipov, Valeria E. Pavlova, Maria A. Solodovnikova, Ilya I. Trofimychev, Ekaterina M. Egorova, and Vladislav A. Blatov Local Atomic Configurations in Intermetallic Crystals: Beyond the First Coordination Shell. Inorganic Chemistry, 2023, 62 (16), 6214–6223. doi: 10.1021/acs.inorgchem.2c03607 IF 5.436

Tags: , , , , , , ,

 
cover_A79 1 March 2023 
Three-periodic nets, tilings and surfaces. A short review and new results.

Olaf Delgado-Friedrichs, Michael O’Keeffe, Davide M. Proserpio and Michael M. J. Treacy Three-periodic nets, tilings and surfaces. A short review and new results. Acta Crystallographica Section A, 2023, 79 (2), 192–202. doi: 10.1107/S2053273323000414 IF 2.290

Tags: ,

 
PUB20230224 24 February 2023 
Boron Substructures in Inorganic Borides: Network Topology and Free Space.

Inna V. Medrish and Vladislav A. Blatov Boron Substructures in Inorganic Borides: Network Topology and Free Space. Crystal Growth & Design, 2023, 23 (4), 2531–2539. doi: 10.1021/acs.cgd.2c01440 IF 4.010

Tags: , , ,

 
20230209-02 8 February 2023 
Pore topology analysis in porous molecular systems.

Verity Anipa, Andrew Tarzia, Kim E. Jelfs, Eugeny V. Alexandrov and Matthew A. Addicoat Pore topology analysis in porous molecular systems. Royal Society Open Science, 2023, 10 (2), 220813. doi: 10.1098/rsos.220813 IF 3.853

Tags: , , , ,

 
PUB20230117 17 January 2023 
Elucidation of molecular crystals with one-, two- or three-dimensional geometrical models.

Vladislav A. Blatov Elucidation of molecular crystals with one-, two- or three-dimensional geometrical models. Acta Crystallographica Section B, 2023, 79 (1), 1–2. doi: 10.1107/S2052520623000203 IF 4.933

Tags: , ,

 
PUB20230116 16 January 2023 
Catenated covalent organic frameworks constructed from polyhedra.

Tianqiong Ma, Yi Zhou, Christian S. Diercks, Junpyo Kwon, Felipe Gándara, Hao Lyu, Nikita Hanikel, Pilar Pena-Sánchez, Yuzhong Liu, Nicolas J. Diercks, Robert O. Ritchie, Davide M. Proserpio, Osamu Terasaki & Omar M. Yaghi Catenated covalent organic frameworks constructed from polyhedra. Nature Synthesis, 2023, 2 (3), 286–295. doi: 10.1038/s44160-022-00224-z

Tags:

 
PUB20230113 13 January 2023 
Prospective oxygen-ion conductors LnaXbOz: Geometry and energy calculations.

Natalya A. Kabanova, Yelizaveta A. Morkhova, Alexander V. Antonyuk, Eugeny I. Frolov Prospective oxygen-ion conductors LnaXbOz: Geometry and energy calculations. Solid State Ionics, 2023, 391, 116142. doi: 10.1016/j.ssi.2022.116142 IF 3.699

Tags: , , , , ,

 
152 page minimum spine. Editor: Matt Hotze, JEM: Esther RTP: Diane Murphy 28 December 2022 
Magnocolumbites Mg1–xMxNb2O6−δ (x = 0, 0.1, and 0.2; M = Li and Cu) as New Oxygen Ion Conductors: Theoretical Assessment and Experiment.

Yelizaveta A. Morkhova, Mariia S. Koroleva, Anastasia V. Egorova, Andrey A. Pimenov, Aleksei G. Krasnov, Boris A. Makeev, Vladislav A. Blatov, and Artem A. Kabanov Magnocolumbites Mg1–xMxNb2O6−δ (x = 0, 0.1, and 0.2; M = Li and Cu) as New Oxygen Ion Conductors: Theoretical Assessment and Experiment. The Journal of Physical Chemistry C, 2023, 127 (1), 52–58. doi: 10.1021/acs.jpcc.2c06631 IF 4.177

Tags: , , , ,

 
PUB20231209 9 December 2022 
Nishanbaevite, KAl2O(AsO4)(SO4), a new As/S-ordered arsenate-sulfate mineral of fumarolic origin.

I. V. Pekov, N. V. Zubkova, V. O. Yapaskurt, D. I. Belakovskiy, S. N. Britvin, A. A. Agakhanov, A. G. Turchkova, E. G. Sidorov, A. V. Kutyrev, V. A. Blatov & D. Y. Pushcharovsky Nishanbaevite, KAl2O(AsO4)(SO4), a new As/S-ordered arsenate-sulfate mineral of fumarolic origin. Mineralogy and Petrology, 2023, 117 (2), 247–257. doi: 10.1007/s00710-022-00803-0 IF 2.172

Tags: , ,

 
PUB20221104 4 November 2022 
Understanding Your Support System: The Design of a Stable Metal–Organic Framework/Polyazoamine Support for Biomass Conversion.

Vikram V. Karve, Nadezhda A. Nekrasova, Mehrdad Asgari, Olga Trukhina, Ilia V. Kochetygov, Hassan Abedini, Shuliang Yang, Eugeny V. Alexandrov, Jeremy S. Luterbacher, Wendy L. Queen Understanding Your Support System: The Design of a Stable Metal–Organic Framework/Polyazoamine Support for Biomass Conversion. Chemistry of Materials, 2022, 34 (22), 9854–9864. doi: 10.1021/acs.chemmater.2c01731 IF 10.508

Tags: , , ,

 
20221004-01 1 October 2022 
Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry.

P. Gavryushkin, N. Sagatov, E. Sukhanova, I. Medrish and Z. Popov Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry. Journal of Applied Crystallography, 2022, 55 (5), 1324–1335. doi: 10.1107/S1600576722008202 IF 4.475

Tags: , ,

 
PUB20220929 29 September 2022 
Three Zn(II) luminescent coordination polymers as sensors for the sensing of levofloxacin and benzaldehyde.

Xiang-Wen Wang, Yu-Qiao Su, Vladislav A. Blatov, Guang-Hua Cui Three Zn(II) luminescent coordination polymers as sensors for the sensing of levofloxacin and benzaldehyde. Journal of Molecular Structure, 2023, 1272, 134239. doi: 10.1016/j.molstruc.2022.134239 IF 3.841

Tags: , ,

 
PUB20220725 25 July 2022 
Adsorption Properties and Gas Chromatographic Application of a Composite Surface-layer Sorbent with Terephthalic Acid-Based Metal-Organic Framework.

Lyudmila A. Onuchak, Kirill A. Kopytin, Yuliya G. Kuraeva, Mikhail Yu. Pariichuk, Yuliya V. Martina, Nikolai A. Vinogradov, Eugeny V. Alexandrov Adsorption Properties and Gas Chromatographic Application of a Composite Surface-layer Sorbent with Terephthalic Acid-Based Metal-Organic Framework. Journal of Chromatography A, 2022, 1679, 463373. doi: 10.1016/j.chroma.2022.463373 IF 4.601

Tags: , , ,

 
PUB20220704 4 July 2022 
Design and synthesis of new luminescent coordination networks of sql topology showing the highest degrees of interpenetration.

Delia Blasi, Silvio Quici, Simonetta Orlandi, Pierluigi Mercandelli, Andrey V. Sokolov, Eugeny V. Alexandrov, Lucia Carlucci Design and synthesis of new luminescent coordination networks of sql topology showing the highest degrees of interpenetration. CrystEngComm, 2022, 24 (30), 5474–5486. doi: 10.1039/d2ce00884j IF 3.756

Tags: , , , ,

 
PUB20220623 24 June 2022 
Topological representations of crystal structures: generation, analysis and implementation in the TopCryst system.

Alexander P. Shevchenko, Aleksandr A. Shabalin, Igor Yu. Karpukhin & Vladislav A. Blatov Topological representations of crystal structures: generation, analysis and implementation in the TopCryst system. Science and Technology of Advanced Materials: Methods, 2022, 2(1), 250–265. doi: 10.1080/27660400.2022.2088041 IF 1.340

Tags: , , , , , ,

 
PUB20220623 23 June 2022 
Chiral Motifs in Highly Interpenetrated Metal-Organic Frameworks Formed from Achiral Tetrahedral Ligands.

Qiang Wen, Maria Chiara di Gregorio, Linda Shimon, Iddo Pinkas, Naveen Malik, Anna Kossoy, Eugeny Alexandrov, Davide M. Proserpio, Michal Lahav, Milko Erik van der Boom Chiral Motifs in Highly Interpenetrated Metal-Organic Frameworks Formed from Achiral Tetrahedral Ligands. Chemistry – A European Journal, 2022, 28 (54), e202201108. doi: 10.1002/chem.202201108 IF 5.020

Tags: , , ,

 
PUB20220616 16 June 2022 
Metal-organic frameworks in Russia: from the synthesis and structure to functional properties and materials.

M. A. Agafonov, E. V. Alexandrov, N. A. Artyukhova, G. E. Bekmukhamedov, V. A. Blatov, ... D. G. Yakhvarov Metal-organic frameworks in Russia: from the synthesis and structure to functional properties and materials. Journal of Structural Chemistry, 2022, 63 (5), 671–843. doi: 10.1134/S0022476622050018 IF 1.071

Tags: , , , ,

 
PUB20220610 10 June 2022 
Generating triply periodic surfaces from crystal structures: the tiling approach and its application to zeolites.

M. I. Smolkov, O. A. Blatova, A. F. Krutov and V. A. Blatov Generating triply periodic surfaces from crystal structures: the tiling approach and its application to zeolites. Acta Crystallographica Section A, 2022, 78 (4), 327–336. doi: 10.1107/S2053273322004545 IF 2.290

Tags: , , , , , , ,

 
PUB20220607 7 June 2022 
Hybrid DFT/Data-Driven Approach for Searching for New Quasicrystal Approximants in Sc-X (X = Rh, Pd, Ir, Pt) Systems.

Roman A. Eremin, Innokentiy S. Humonen, Pavel N. Zolotarev, Inna V. Medrish, Leonid E. Zhukov, and Semen A. Budennyy Hybrid DFT/Data-Driven Approach for Searching for New Quasicrystal Approximants in Sc-X (X = Rh, Pd, Ir, Pt) Systems. Crystal Growth & Design, 2022, 22 (7), 4570–4581. doi: 10.1021/acs.cgd.2c00463 IF 4.076

Tags: , , , ,

 
PUB20220602 2 June 2022 
Mechanism of Conductivity in the Rare Earth Layered Ln2MoO6 (Ln = La, Pr, and Nd) Oxymolybdates: Theoretical and Experimental Investigations.

Ekaterina I. Orlova, Yelizaveta A. Morkhova, Anastasia V. Egorova, Elena P. Kharitonova, Nikolay V. Lyskov, Valentina I. Voronkova, Artem A. Kabanov, Alexey A. Veligzhanin, and Natalia A. Kabanova Mechanism of Conductivity in the Rare Earth Layered Ln2MoO6 (Ln = La, Pr, and Nd) Oxymolybdates: Theoretical and Experimental Investigations. The Journal of Physical Chemistry C, 2022, 126 (23), 9623–9633. doi: 10.1021/acs.jpcc.2c01837 IF 4.126

Tags: , , , , , ,

 
PUB20220506 6 May 2022 
Mining Knowledge from Crystal Structures: Oxidation States of Oxygen-Coordinated Metal Atoms in Ionic and Coordination Compounds.

Alexander P. Shevchenko, Michail I. Smolkov, Junjie Wang, and Vladislav A. Blatov Mining Knowledge from Crystal Structures: Oxidation States of Oxygen-Coordinated Metal Atoms in Ionic and Coordination Compounds. Journal of Chemical Information and Modeling, 2022, 62 (10), 2332–2340. doi: 10.1021/acs.jcim.2c00080 IF 4.956

Tags: , , , , , ,

 
20220702-01 1 April 2022 
Metal-organic frameworks as the basis for new-generation functional materials.

Gorbunova Yu. G., Fedin V. P. and Blatov V. A. Metal-organic frameworks as the basis for new-generation functional materials. Russian Chemical Reviews, 2022, 91(4), 5050. doi: 10.1070/RCR5050 IF 6.926

Tags: , ,

 
20220511-02 1 April 2022 
Topological methods for analysis and design of coordination polymers.

Eugeny V. Alexandrov, Alexander P. Shevchenko, Nadezhda A. Nekrasova and Vladislav A. Blatov Topological methods for analysis and design of coordination polymers. Russian Chemical Reviews, 2022, 91(4), 5032. doi: 10.1070/RCR5032 IF 6.926

Tags: , , , , ,

 
PUB20220321 21 March 2022 
Topological transformations in metal–organic frameworks: a prospective design route?.

Eugeny V. Alexandrov, Yumin Yang, Lili Liang, Junjie Wang and Vladislav A. Blatov Topological transformations in metal–organic frameworks: a prospective design route? CrystEngComm, 2022, 24 (16), 2914–2924. doi: 10.1039/D2CE00264G IF 3.545

Tags: , , , , ,

 
PUB20220314 14 March 2022 
Structural Features and the Li-Ion Diffusion Mechanism in Tantalum-Doped Li7La3Zr2O12 Solid Electrolytes.

Evgeniya Ilina, Efim Lyalin, Maxim Vlasov, Artem Kabanov, Kirill Okhotnikov, Elena Sherstobitova, and Mirijam Zobel Structural Features and the Li-Ion Diffusion Mechanism in Tantalum-Doped Li7La3Zr2O12 Solid Electrolytes. ACS Applied Energy Materials, 2022, 5 (3), 2959–2967. https://doi.org/10.1021/acsaem.1c03632 IF 6.024

Tags: , , ,

 
PUB20220304 4 March 2022 
Design and Synthesis of Coordination Polymers with Cu(II) and Heterocyclic N-Oxides.

Andrey V. Sokolov, Anna V. V. Vologzhanina, Tatyana V. Sudakova, Yulia V. Popova and Eugeny V. Alexandrov Design and Synthesis of Coordination Polymers with Cu(II) and Heterocyclic N-Oxides. CrystEngComm, 2022, 24 (13), 2505–2515. doi: 10.1039/D2CE00139J IF 3.545

Tags: , , , , ,

 
PUB20220215 15 February 2022 
Effect of transition metal cations on the local structure and lithium transport in disordered rock-salt oxides.

D. Semykina, Y. A. Morkhova, A. A. Kabanov, K. Mishchenko, A. Slobodyuk, M. Kirsanova, O. A. Podgornova, A. Shindrov, K. Okhotnikov and N. V. Kosova Effect of transition metal cations on the local structure and lithium transport in disordered rock-salt oxides. Physical Chemistry Chemical Physics, 2022, 24 (10), 5823–5832. doi: 10.1039/D1CP04993C IF 3.676

Tags: , , , ,

 
X00222860 10 February 2022 
Analysis of the dependence of dimethylmalonate complexes structure on the nature of heterometals by the example of Co(II) и Cd(II) compounds with K and Ba atoms.

Natalia V. Gogoleva, Ekaterina N. Zorina-Tikhonova, Polina Y. Khapaeva, Maxim A. Shmelev, Mikhail A. Kiskin, Eugeny V. Alexandrov, Alexey A. Sidorov, Igor L. Eremenko Analysis of the dependence of dimethylmalonate complexes structure on the nature of heterometals by the example of Co(II) и Cd(II) compounds with K and Ba atoms. Journal of Molecular Structure, 2022, 1256. doi: 10.1016/j.molstruc.2022.132532 IF 3.196

Tags: , ,

 
PUB20220201 1 February 2022 
The role of local heteropolyhedral substitutions in the stoichiometry, topological characteristics and ion-migration paths in the eudialyte-related structures: a quantitative analysis.

S. M. Aksenov, N. A. Kabanova, N. V. Chukanov, T. L. Panikorovskii, V. A. Blatov and S. V. Krivovichev The role of local heteropolyhedral substitutions in the stoichiometry, topological characteristics and ion-migration paths in the eudialyte-related structures: a quantitative analysis. Acta Crystallographica Section B, 2022, 78 (1), 80–90. doi: 10.1107/S2052520621010015 IF 4.711

Tags: , , ,

 
PUB20220125_2 25 January 2022 
Computational design of materials for metal-ion batteries.

Artem A. Kabanov, Yelizaveta A. Morkhova, Iliya A. Bezuglov, Vladislav A. Blatov Computational design of materials for metal-ion batteries. In Comprehensive Inorganic Chemistry III. Elsevier, 2023, 404–429. doi: 10.1016/B978-0-12-823144-9.00062-5

Tags: , , , ,

 
PUB20220125 25 January 2022 
Morphotropism in fumarolic mineral-related anhydrous sulfates: novel representatives in A+2M2+(SO4)2 and A+2M2+2(SO4)3 series.

O. I. Siidra, D. Nekrasova, O. Blatova, M. Colmont, O. Mentré and D. Charkin Morphotropism in fumarolic mineral-related anhydrous sulfates: novel representatives in A+2M2+(SO4)2 and A+2M2+2(SO4)3 series. Acta Crystallographica Section B, 2022, 78 (2), 153–161. doi.: 10.1107/S2052520622000919 IF 4.711

Tags: , ,

 
PUB20220119 19 January 2022 
Discovery of Electrides in Electron-Rich Non-Electride Materials via Energy Modification of Interstitial Electrons.

Kun Li, Vladislav A. Blatov, Junjie Wang Discovery of Electrides in Electron-Rich Non-Electride Materials via Energy Modification of Interstitial Electrons. Advanced Functional Materials, 2022, 32 (17), 2112198. doi: 10.1002/adfm.202112198 IF 18.808

Tags: , , ,

 
PUB20211229 29 December 2021 
Polymorphism and topological features of compounds with the general formula A+1-xB2+x{M2+xM3+1-x [BP2O8(OH)]} (where x = 0, 1): Synthesis and structure refinement of Rb{V[BP2O8(OH)]}, analysis of the ion-migration paths, and comparative crystal chemistry of vanadium borophosphates.

Sergey M. Aksenov, Julia S. Mironova, Natalia A. Yamnova, Anatoly S. Volkov, Olga V. Dimitrova, Olga A. Gurbanova, Dina V. Deyneko, Vladislav A. Blatov, Sergey V. Krivovichev Polymorphism and topological features of compounds with the general formula A+1-xB2+x{M2+xM3+1-x [BP2O8(OH)]} (where x = 0, 1): Synthesis and structure refinement of Rb{V[BP2O8(OH)]}, analysis of the ion-migration paths, and comparative crystal chemistry of vanadium borophosphates. Journal of Solid State Chemistry, 2022, 122831. doi: 10.1016/j.jssc.2021.122831 IF 3.498

Tags: , ,

 
PUB20211207 7 December 2021 
Metallization-Prompted Robust Porphyrin-Based Hydrogen-Bonded Organic Frameworks for Photocatalytic CO2 Reduction.

Qi Yin,Eugeny V. Alexandrov, Duan-Hui Si, Qian-Qian Huang, Zhi-Bin Fang, Yuan Zhang, An-An Zhang, Wei-Kang Qin, Yu-Lin Li, Tian-Fu Liu, Davide M. Proserpio Metallization-Prompted Robust Porphyrin-Based Hydrogen-Bonded Organic Frameworks for Photocatalytic CO2 Reduction. Angewandte Chemie2022, 61 (6), e202115854. doi:10.1002/anie.202115854 IF 15.336

Tags: , , ,

 
PUB20211202 2 December 2021 
The nyerereite crystal structure: a possible messenger from the deep Earth.

Azzurra Zucchin, Pavel N. Gavryushkin, Alexander V. Golovin, Nadezhda B. Bolotina, Paola Stabile, Michael Robert Carroll, Paola Comodi, Francesco Frondini, Daniele Morgavi, Diego Perugini, Fabio Arzilli, Marco Cherin, Emmanuel Kazimoto, Konstantin Kokh, Artem Kuznetsov, and Inna V. Medrish The nyerereite crystal structure: a possible messenger from the deep Earth. American Mineralogist, 2021, 2022, 107 (11), 2054–2064. doi: 10.2138/am-2022-8106 IF 3.003

Tags: , ,

 
PUB20211117 17 November 2021 
Two robust Zn(II)-organic frameworks as dual-functional fluorescent probes for efficient sensing of enrofloxacin and MnO4− anions.

Yu-Qiao Su, Ruo-Tong Wang, Olga A. Blatova, Yong-Sheng Shi and Guang-Hua Cui Two robust Zn(II)-organic frameworks as dual-functional fluorescent probes for efficient sensing of enrofloxacin and MnO4− anions. CrystEngComm, 2022, 24 (1), 182–191. doi: 10.1039/D1CE01447A IF 3.545

Tags: , ,

 
PUB20211030 30 October 2021 
Oxygen ionic transport in LaInO3 and LaIn0.5Zn0.5O2.75 perovskites: Theory and experiment.

A. V. Egorova, Ye. A. Morkhova, A. A. Kabanov, K. G. Belova, I. E. Animitsa, V. A. Blatov, A. A. Pimenov, D. V. Korona Oxygen ionic transport in LaInO3 and LaIn0.5Zn0.5O2.75 perovskites: Theory and experiment. Solid State Ionics, 2021, 115790. doi: 10.1016/j.ssi.2021.115790 IF 3.785

Tags: , , , , , ,

 
20211110-01 27 October 2021 
Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks.

Thomas C. Nicholas, Eugeny V. Alexandrov, Vladislav A. Blatov, Alexander P. Shevchenko, Davide M. Proserpio, Andrew L. Goodwin, and Volker L. Deringer Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks. Chemistry of Materials, 2021, 33 (21), 8289–8300. doi: 10.1021/acs.chemmater.1c02439 IF 9.811

Tags: , , , , , , ,

 
PUB20211021 21 October 2021 
Design of MOFs with Absolute Structures: A Case Study.

Haoze Wang, Xiaokun Pei, Davide M. Proserpio, Omar M. Yaghi Design of MOFs with Absolute Structures: A Case Study. Israel Journal of Chemistry, 61 (11-12), 774–781. doi: 10.1002/ijch.202100102 IF 3.333

Tags: , ,

 
PUB20210902 2 September 2021 
An Amino-Decorated Self-Catenated Metal–Organic Framework for Efficient Capture and Conversion of CO2.

Ting Zhou, Shuang Liu, Eugeny V. Alexandrov, Huadong Guo, Pan Gao, Shengyong Mi, Qijin Su, Xianmin Guo, and Ting Hu An Amino-Decorated Self-Catenated Metal–Organic Framework for Efficient Capture and Conversion of CO2. Crystal Growth & Design, 2021, 21 (10), 5724–5730. doi: 10.1021/acs.cgd.1c00564 IF 4.076

Tags: , ,

 
PUB20210806 6 August 2021 
Computational Search for Novel Zn-Ion Conductors – A Crystallochemical, Bond Valence, and Density Functional Study.

Yelizaveta A. Morkhova, Manuel Rothenberger, Tilmann Leisegang, Stefan Adams, Vladislav A. Blatov, and Artem A. Kabanov Computational Search for Novel Zn-Ion Conductors – A Crystallochemical, Bond Valence, and Density Functional Study. The Journal of Physical Chemistry C, 2021, 125 (32), 17590–17599. doi: 10.1021/acs.jpcc.1c02984 IF 4.126

Tags: , , , , , ,

 
2021072601 20 July 2021 
2.21 – Topology: ToposPro.

Vladislav A. Blatov, Eugeny V. Alexandrov, Alexander P. Shevchenko, 2.21 - Topology: ToposPro. In Comprehensive Coordination Chemistry III (Third Edition). Elsevier, 2021, 389–412. doi: 10.1016/B978-0-12-409547-2.14576-7

Tags: , , , ,

 
PUB20210715 15 July 2021 
Designing All Graphdiyne Materials as Graphene Derivatives: Topologically Driven Modulation of Electronic Properties.

Patrick Serafini, Alberto Milani, Davide M. Proserpio, and Carlo S. Casari Designing All Graphdiyne Materials as Graphene Derivatives: Topologically Driven Modulation of Electronic Properties. The Journal of Physical Chemistry C, 2021, 125 (33), 18456–18466. doi: 10.1021/acs.jpcc.1c04238 IF 4.126

Tags: , ,

 
PUB20210712 12 July 2021 
Relationships between Changes in Guest Ion Properties and in the Host Framework Topology in Ionic Coordination Polymers.

Pavel N. Zolotarev Relationships between Changes in Guest Ion Properties and in the Host Framework Topology in Ionic Coordination Polymers. Crystal Growth & Design, 2021, 21 (9), 4959–4970. doi: 10.1021/acs.cgd.1c00405 IF 4.076

Tags: , ,

 
20210710-01 22 June 2021 
The Different Story of π Bonds.

Marco Cappelletti, Mirko Leccese, Matteo Cococcioni, Davide M. Proserpio and Rocco Martinazzo The Different Story of π Bonds. Molecules, 2021, 26 (13), 3805. doi: 10.3390/molecules26133805 IF 3.589

Tags: , ,

 
PUB20210517 17 May 2021 
B5N3 and B7N5 Monolayers with High Carrier Mobility and Excellent Optical Performance.

Jingcheng Qi, Shiyao Wang, Junjie Wang, Naoto Umezawa, Vladislav A. Blatov, and Hideo Hosono B5N3 and B7N5 Monolayers with High Carrier Mobility and Excellent Optical Performance. The Journal of Physical Chemistry Letters, 2021, 12 (20), 4823–4832. doi: 10.1021/acs.jpclett.1c00913 IF 6.71

Tags: , , ,

 
PUB20210419 19 April 2021 
Coordination Properties of Hydroxyisophthalic Acids: Topological Correlations, Synthesis, Structural Analysis, and Properties of New Complexes.

Andrey V. Sokolov, Anna V. Vologzhanina, Ekaterina D. Barabanova, Sergey Yu. Stefanovich, Pavel V. Dorovatovskii, Ilya V. Taydakov, Eugeny V. Alexandrov Coordination Properties of Hydroxyisophthalic Acids: Topological Correlations, Synthesis, Structural Analysis, and Properties of New Complexes. Chemistry - A European Journal, 2021, 27 (35), 9180. doi: 10.1002/chem.202100733 IF 4.857

Tags: , , , , ,

 
20210501-01 15 April 2021 
Crystal and electronic structure engineering of tin monoxide by external pressure.

Kun Li, Junjie Wang, Vladislav A. Blatov, Yutong Gong, Naoto Umezawa, Tomofumi Tada, Hideo Hosono & Artem R. Oganov Crystal and electronic structure engineering of tin monoxide by external pressure. Journal of Advanced Ceramics, 2021, 10 (3), 565–577. doi: 10.1007/s40145-021-0458-1 IF 2.889

Tags: , , , ,

 
20210507-01 20 March 2021 
Discovery of intrinsic two-dimensional antiferromagnets from transition-metal borides.

Shiyao Wang, Nanxi Miao, Kehe Su, Vladislav A. Blatov and Junjie Wang Discovery of intrinsic two-dimensional antiferromagnets from transition-metal borides. Nanoscale, 2021, 13 (17), 8254–8263. doi: 10.1039/D1NR01103K IF 6.895

Tags: , ,

 
PUB20210307 7 March 2021 
High-Throughput Electron Diffraction Reveals a Hidden Novel Metal–Organic Framework for Electrocatalysis.

Meng Ge, Yanzhi Wang, Francesco Carraro, Weibin Liang, Morteza Roostaeinia, Samira Siahrostami, Davide M. Proserpio, Christian Doonan, Paolo Falcaro, Haoquan Zheng, Xiaodong Zou, Zhehao Huang High-Throughput Electron Diffraction Reveals a Hidden Novel Metal–Organic Framework for Electrocatalysis. Angewandte Chemie International Edition, 60 (20), 11391–11397. doi: 10.1002/anie.202016882 IF 12.959

Tags: , ,

 
PUB20210226 26 February 2021 
Topological Features of the Alluaudite-Type Framework and Its Derivatives: Synthesis and Crystal Structure of NaMnNi2(H2/3PO4)3..

Sergey M. Aksenov, Natalia A. Yamnova, Natalia A. Kabanova, Anatoly S. Volkov, Olga A. Gurbanova, Dina V. Deyneko, Olga V. Dimitrova and Sergey V. Krivovichev Topological Features of the Alluaudite-Type Framework and Its Derivatives: Synthesis and Crystal Structure of NaMnNi2(H2/3PO4)3. Crystals, 2021, 11(3), 237. doi: 10.3390/cryst11030237 IF 2.404

Tags: , ,

 
20210202-03 27 January 2021 
High-throughput systematic topological generation of low-energy carbon allotropes.

Vladislav A. Blatov, Changhao Yang, Dingyi Tang, Qingfeng Zeng, Andrey A. Golov & Artem A. Kabanov High-throughput systematic topological generation of low-energy carbon allotropes. npj Computational Materials, 2021, 7, 15. doi:10.1038/s41524-021-00491-y IF 11.282

Tags: , , , , , , , , ,

 
PUB20210105 5 January 2021 
Simplify to understand: how to elucidate crystal structures?.

Alexander P. Shevchenko & Vladislav A. Blatov Simplify to understand: how to elucidate crystal structures? Structural Chemistry, 2021, 32 (2), 507–519. doi:10.1007/s11224-020-01724-4 IF 2.081

Tags: , , , , ,

 
20210423-01 21 December 2020 
Facile synthesis and structure elucidation of metal-organic frameworks with {ZnCa} and {Zn2Ca} metal cores.

Irina K.Rubtsova, Stanislav N.Melnikov, Maxim A.Shmelev, Stanislav A.Nikolaevskii, Ilya A.Yakushev, Julia K.Voronina, Ekaterina D.Barabanova, Mikhail A.Kiskin, Alexey A.Sidorov, Igor L.Eremenko Facile synthesis and structure elucidation of metal-organic frameworks with {ZnCa} and {Zn2Ca} metal cores. Mendeleev Communications, 2020, 30 (6), 722–724. doi: 10.1016/j.mencom.2020.11.011 IF 1.694

Tags: , ,

 
PUB20201210 10 December 2020 
Metastable structures of CaCO3 and their role in transformation of calcite to aragonite and postaragonite.

Pavel N. Gavryushkin, Anatoly B. Belonoshko, Nursultan Sagatov, Dinara Sagatova, Elena Zhitova, Maria G. Krzhizhanovskaya, Aleksander Rečnik, Eugeny V. Alexandrov, Inna V. Medrish, Zakhar I. Popov, and Konstantin D. Litasov Metastable structures of CaCO3 and their role in transformation of calcite to aragonite and postaragonite. Crystal Growth and Design, 2021, 21, 1, 65–74. doi: 10.1021/acs.cgd.0c00589 IF 4.089

Tags: , , , , ,

 
20210107-05 1 December 2020 
Phase Relations of Iron Carbides Fe2C, Fe3C, and Fe7C3 at the Earth’s Core Pressures and Temperatures.

N.E. Sagatov, P.N. Gavryushkin, I.V. Medrish, T.M. Inerbaev, K.D. Litasov Phase Relations of Iron Carbides Fe2C, Fe3C, and Fe7C3 at the Earth’s Core Pressures and Temperatures. Russian Geology and Geophysics, 2020, 61 (12), 1345–1353. doI: 10.15372/RGG2019146 IF 1.150

Tags: , , ,

 
PUB20201118 18 November 2020 
CrystalGrower: A Generic Computer Program for Monte Carlo Modelling of Crystal Growth.

Michael William Anderson, Adam R Hill, James T Gebbie, Pablo Cubillas, Mollie Trueman, Nathan de Bruyn, Zulaikha al Harthi, Rachel Pooley, Martin Attfield, Vladislav A. Blatov, Davide M Proserpio, Julian Gale, Duncan Akporiaye and Bjørnar Arstad CrystalGrower: A Generic Computer Program for Monte Carlo Modelling of Crystal Growth. Chemical Science, 2021, 12 (3), 1126–1146. doi: 10.1039/D0SC05017B IF 9.346

Tags: , , , , ,

 
PUB20201109 9 November 2020 
The Na2−nHn[Zr(Si2O7)]·mH2O Minerals and Related Compounds (n = 0–0.5; m = 0.1): Structure Refinement, Framework Topology, and Possible Na+-Ion Migration Paths.

Natalya A. Kabanova, Taras L. Panikorovskii, Natalya S. Vlasenko, Victor N. Yakovenchuk, Sergey M. Aksenov, Vladimir N. Bocharov and Sergey V. Krivovichev The Na2−nHn[Zr(Si2O7)]·mH2O Minerals and Related Compounds (n = 0–0.5; m = 0.1): Structure Refinement, Framework Topology, and Possible Na+-Ion Migration Paths. Crystals, 2020, 10 (11), 1016. doi:10.3390/cryst10111016 IF 2.404

Tags: , ,

 
PUB2020110201 2 November 2020 
Polynuclear architectures with cadmium and lithium ions based on the {Li2Cd2(O2CCMe3)6} fragment.

N.V.Gogoleva, G.N.Kuznetsova, M.A.Shmelev, K.A.Lyssenko, D.B.Kayumova, I.P.Malkerova, A.S.Alikhanyan, A.A.Starikova, E.D.Barabanova, M.A.Kiskin, A.A.Sidorov, I.L.Eremenko Polynuclear architectures with cadmium and lithium ions based on the {Li2Cd2(O2CCMe3)6} fragment. Journal of Solid State Chemistry, 2020, 294, 121842. doi: 10.1016/j.jssc.2020.121842 IF 2.726

Tags: , ,

 
20210107-01 29 October 2020 
Size-Selective Urea-Containing Metal–Organic Frameworks as Receptors for Anions.

Leili Esrafili, Ali Morsali, Mao-Lin Hu, Alireza Azhdari Tehrani, Lucia Carlucci, Pierluigi Mercandelli, and Davide M. Proserpio Size-Selective Urea-Containing Metal–Organic Frameworks as Receptors for Anions. Inorganic Chemistry, 2020, 59 (22), 16421–16429. doi: 10.1021/acs.inorgchem.0c02215 IF 4.825

Tags: , ,

 
PUB20201021 21 October 2020 
Sorption of multivalent cations on titanosilicate obtained from natural raw materials. The mechanism and thermodynamics of sorption.

Igor А. Perovskiy, Nataliya Y. Yanicheva, Valery V. Stalyugin, Taras L. Panikorovskii, Andrey A. Golov Sorption of multivalent cations on titanosilicate obtained from natural raw materials. The mechanism and thermodynamics of sorption. Microporous and Mesoporous Materials, 2021, 311, 110716. doi: 10.1016/j.micromeso.2020.110716 IF 4.551

Tags: , ,

 
PUB20200929 17 September 2020 
On the Influence of Solvent Properties on the Structural Characteristics of Molecular Crystal Polymorphs.

Pavel N. Zolotarev and Nadezhda A. Nekrasova On the Influence of Solvent Properties on the Structural Characteristics of Molecular Crystal Polymorphs. Crystal Growth & Design, 2020, 20 (11), 7152–7162. doi: 10.1021/acs.cgd.0c00753 IF 4.089

Tags: , , ,

 
PUB20200906 6 September 2020 
Supramolecular architectures of Mn(NCS)2 complexes with N‘-(1-(pyridin-4-yl)ethylidene)picolinohydrazide and N‘-(phenyl(pyridin-4-yl)methylene)isonicotinohydrazide.

Ghodrat Mahmoudi, Maciej Kubicki, Duane Choquesillo-Lazarte, Barbara Miroslaw, Eugeny V. Alexandrov, Pavel N. Zolotarev, Antonio Frontera, Damir A. Safin Supramolecular architectures of Mn(NCS)2 complexes with N'-(1-(pyridin-4-yl)ethylidene)picolinohydrazide and N'-(phenyl(pyridin-4-yl)methylene)isonicotinohydrazide. Polyhedron, 2020, 190, 114776. doi: 10.1016/j.poly.2020.114776 IF 2.343

Tags: , , , ,

 
PUB2020090601 6 September 2020 
From Simple to Complex: Design of Inorganic Crystal Structures with a Topologically Extended Zintl–Klemm Concept.

Inna V. Medrish, Roman A. Eremin, and Vladislav A. Blatov From Simple to Complex: Design of Inorganic Crystal Structures with a Topologically Extended Zintl–Klemm Concept. Journal of Physical Chemistry Letters, 2020, 11 (19), 8114–8120. doi:10.1021/acs.jpclett.0c02468 IF 6.71

Tags: , , , ,

 
PUB20200818 18 August 2020 
Theoretical and experimental study of reversible intercalation of Li ions in the Jarosite NaFe3(SO4)2(OH)6 structure.

Nina V. Kosova, Alexander A. Shindrov, Artem A. Kabanov Theoretical and experimental study of reversible intercalation of Li ions in the Jarosite NaFe3(SO4)2(OH)6 structure. Electrochimica Acta, 2020, 359, 136950. doi:10.1016/j.electacta.2020.136950 IF 6.215

Tags: , , ,

 
20200826-01 21 July 2020 
Combined DFT and geometrical–topological analysis of Li-ion conductivity in complex hydrides.

Valerio Gulino, Anna Wolczyk, Andrey A. Golov, Roman A. Eremin, Mauro Palumbo, Carlo Nervi, Vladislav A. Blatov, Davide M. Proserpio and Marcello Baricco Combined DFT and geometrical–topological analysis of Li-ion conductivity in complex hydrides. Inorganic Chemistry Frontiers, 2020, 7 (17), 3115–3125. doi: 10.1039/D0QI00577K IF 5.934

Tags: , , , , ,

 
PUB2020071601 16 July 2020 
Topology versus porosity: what can reticular chemistry tell us about free space in metal-organic frameworks?.

Alexander P. Shevchenko, Eugeny V. Alexandrov, Andrey A. Golov, Olga A. Blatova, Alexandra S. Duyunova and Vladislav A. Blatov Topology versus porosity: what can reticular chemistry tell us about free space in metal-organic frameworks? Chemical Communications, 2020, 56 (67), 9616-9619. doi: 10.1039/D0CC04004E IF 6.164

Tags: , , , , , , , ,

 
20200826-02 26 June 2020 
Pyroelectrically-driven chemical reactions described by a novel thermodynamic cycle.

Mateo U. de Vivanco, Matthias Zschornak, Hartmut Stöcker, Sven Jachalke, Erik Mehner, Tilmann Leisegang and Dirk C. Meyer Pyroelectrically-driven chemical reactions described by a novel thermodynamic cycle. Physical Chemistry Chemical Physics, 2020, 22 (32), 17781–17790. doi: 10.1039/D0CP01288B IF 3.567

Tags: ,

 
PUB2020080601 25 June 2020 
Crystal structure and migration paths of alkaline ions in NaVPO4F.

D. Semykina, I. Yakovlev, O. B. Lapina, A. A. Kabanov and N. V. Kosova Crystal structure and migration paths of alkaline ions in NaVPO4F. Physical Chemistry Chemical Physics, 2020, 22 (28), 15876–15884. doi: 10.1039/D0CP02204G IF 3.567

Tags: , , ,

 
PUB20200620 20 June 2020 
Two d10 metal coordination polymers as dual functional luminescent probes for sensing of Fe3+ ions and acetylacetone with high selectivity and sensitivity.

Miao-Miao Fu, Yun-Hua Qu, Vladislav A. Blatov, Yue-Hua Li, Guang-Hua Cui Two d10 metal coordination polymers as dual functional luminescent probes for sensing of Fe3+ ions and acetylacetone with high selectivity and sensitivity. Journal of Solid State Chemistry, 2020, 289, 121460. doi: 10.1016/j.jssc.2020.121460 IF 2.291

Tags: , ,

 
PUB20200612 12 June 2020 
Exploring the performance of pristine and defective silicene and silicene-like XSi3 (X= Al, B, C, N, P) sheets as supercapacitor electrodes: A density functional theory calculation of quantum capacitance.

Mohammad Jafar Momeni, Morteza Mousavi-Khoshdel, Tilmann Leisegang Exploring the performance of pristine and defective silicene and silicene-like XSi3 (X= Al, B, C, N, P) sheets as supercapacitor electrodes: A density functional theory calculation of quantum capacitance. Physica E: Low-dimensional Systems and Nanostructures, 2020, 124, 114290. doi: 10.1016/j.physe.2020.114290 IF 3.176

Tags: ,

 
20210127-02 4 June 2020 
Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration.

Volker L. Deringer, Chris J. Pickard, and Davide M. Proserpio Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration. Angewandte Chemie International Edition, 2020, 59 (37), 15880–15885. doi: 10.1002/anie.202005031 IF 12.959

Tags: , ,

 
20200622-01 15 May 2020 
Structure variations within RSi2 and R2Si3 silicides. Part II. Structure driving factors.

M. Nentwich, M. Zschornak, M. Sonntag, R. Gumeniuk, S. Gemming, T. Leisegang and D. C. Meyer Structure variations within RSi2 and R2Si3 silicides. Part II. Structure driving factors . Acta Crystallographica Section B, 2020, 76 (3), 378–410. doi: 10.1107/S2052520620003893 IF 6.732

Tags: ,

 
20200622-02 8 May 2020 
Nanoporous materials with predicted zeolite topologies.

Vladislav A. Blatov, Olga A. Blatova, Frits Daeyaert and Michael W. Deem Nanoporous materials with predicted zeolite topologies. RSC Advances, 2020, 10, 17760–17767. doi: 10.1039/D0RA01888K IF 3.168

Tags: , , , , ,

 
20200504-01 1 May 2020 
Isotopy classes for 3-periodic net embeddings.

S. C. Power, I. A. Baburin and D. M. Proserpio Isotopy classes for 3-periodic net embeddings. Acta Crystallographica Section A, 2020, 76 (3), 275–301. doi: 10.1107/S2053273320000625 IF 4.647

Tags: , ,

 
20210107-03 28 April 2020 
A New Group of Edge-transitive 3-Periodic Nets and Their Derived Nets for Reticular Chemistry.

Mian Li, Michael O’Keeffe, Davide M. Proserpio, and Hai-Feng Zhang A New Group of Edge-transitive 3-Periodic Nets and Their Derived Nets for Reticular Chemistry. Crystal Growth & Design, 2020, 20 (6), 4062–4068. doi: 10.1021/acs.cgd.0c00275 IF 4.089

Tags: , ,

 
20200617-04 23 April 2020 
Solid-State 1D → 3D Transformation of Polynitrile-Based Coordination Polymers by Dehydration Reaction.

Artem O. Dmitrienko, Michail I. Buzin, Zouaoui Setifi, Fatima Setifi, Eugeny V. Alexandrov, Eugenia D. Voronova and Anna V. V. Vologzhanina Solid-State 1D → 3D Transformation of Polynitrile-Based Coordination Polymers by Dehydration Reaction. Dalton Transactions, 2020, 49 (21), 7084–7092. doi: 10.1039/D0DT00917B IF 4.052

Tags: , , ,

 
PUB20200422 22 April 2020 
Monolayer self‐organization of cyclodextrins on carbon surface.

Egor S. Bykov, Kirill A. Kopytin, Lyudmila A. Onuchak, Vladislav A. Blatov Monolayer self‐organization of cyclodextrins on carbon surface. Journal of the Chinese Chemical Society, 2020, 67 (10), 1778-1782. doi: 10.1002/jccs.201900544 IF 1.188

Tags: , , ,

 
untitled 18 April 2020 
Phase Diagrams of Iron Hydrides at Pressures of 100–400 GPa and Temperatures of 0–5000 K.

D.N. Sagatova, P.N. Gavryushkin, N.E. Sagatov, I. V. Medrish, K.D. Litasov Phase Diagrams of Iron Hydrides at Pressures of 100–400 GPa and Temperatures of 0–5000 K. JETP Letters, 2020, 111, 145–150. doi: 10.1134/S0021364020030108 IF 1.412

Tags: , , ,

 
20200617-02 14 April 2020 
X-ray diffraction using focused-ion-beam-prepared single crystals.

Tina Weigel, Claudia Funke, Matthias Zschornak, Thomas Behm, Hartmut Stöcker, Tilmann Leisegang and Dirk C. Meyer X-ray diffraction using focused-ion-beam-prepared single crystals. Journal of Applied Crystallography, 2020, 2020, 53 (3), 614–622. doi: 10.1107/S1600576720003143 IF 3.527

Tags: ,

 
PUB20200402 2 April 2020 
The CSD and knowledge databases: from answers to questions.

Alexander P. Shevchenko, Roman A. Eremin and Vladislav A. Blatov The CSD and knowledge databases: from answers to questions. CrystEngCom, 2020, 22 (43), 7298–7307. doi: 10.1039/D0CE00265H IF 3.382

Tags: , , , , , ,

 
20200409-03 1 April 2020 
Structure variations within RSi2 and R2TSi3 silicides. Part I. Structure overview.

M. Nentwich, M. Zschornak, M. Sonntag, R. Gumeniuk, S. Gemming, T. Leisegang and D. C. Meyer Structure variations within RSi2 and R2TSi3 silicides. Part I. Structure overview. Acta Crystallographica Section B, 2020, 76 (2), 177–200. doi: 10.1107/S2052520620001043 IF 6.732

Tags: ,

 
20200421-01 26 March 2020 
Record Complexity in the Polycatenation of Three Porous Hydrogen-Bonded Organic Frameworks with Stepwise Adsorption Behaviors.

Yu-Lin Li, Eugeny V. Alexandrov, Qi Yin, Lan Li, Zhi-Bin Fang, Wenbing Yuan, Davide M. Proserpio, Tian-Fu Liu Record Complexity in the Polycatenation of Three Porous Hydrogen-Bonded Organic Frameworks with Stepwise Adsorption Behaviors. Journal of the American Chemical Society, 2020, 142 (15), 7218–7224. doi: 10.1021/jacs.0c02406 IF 14.695

Tags: , , , ,

 
20200214-02 16 January 2020 
A Porous Covalent Organic Framework with Voided Square Grid Topology for Atmospheric Water Harvesting.

Ha L. Nguyen, Nikita Hanikel, Steven J. Lyle, Chenhui Zhu, Davide M. Proserpio, Omar M. Yaghi A Porous Covalent Organic Framework with Voided Square Grid Topology for Atmospheric Water Harvesting. Journal of the American Chemical Society, 2020, 142 (5), 2218–2221. doi: 10.1021/jacs.9b13094 IF 14.695

Tags: , ,

 
20200214-01 15 January 2020 
A new quasicrystal approximant in the Sc–Pd system: from topological data mining to the bench.

Pavlo Solokha, Roman A. Eremin, Tilmann Leisegang, Davide M. Proserpio, Tatiana Akhmetshina, Albina Gurskaya, Adriana Saccone, Serena De Negri A new quasicrystal approximant in the Sc–Pd system: from topological data mining to the bench. Chemistry of Materials, 2020, 32 (3), 1064–1079. doi: 10.1021/acs.chemmater.9b03767 IF 10.159

Tags: , , ,

 
20200617-01 9 January 2020 
Crystal structure of NaFeO2 and NaAlO2 and their correlation with ionic conductivity.

Proskurnina N.V., Voronin V.I., Shekhtman G.S., Kabanova N. A. Crystal structure of NaFeO2 and NaAlO2 and their correlation with ionic conductivity. Ionics, 2020, 26 (6), 2917–2926. doi:10.1007/s11581-019-03387-6 IF 2.289

Tags: , ,

 
20200117-01 19 December 2019 
Perceiving Zeolite Self-Assembly: a Combined Top-Down and Bottom-Up Approach within the Tiling Model.

Andrey A. Golov, Olga A. Blatova, Vladislav A. Blatov Perceiving Zeolite Self-Assembly: a Combined Top-Down and Bottom-Up Approach within the Tiling Model. The Journal of Physical Chemistry C, 2020, 124, 2, 1523-1528. doi: 10.1021/acs.jpcc.9b10514 IF 4.309

Tags: , , , , ,

 
20200111-01 10 December 2019 
A Breathing Metal-Organic Framework Based on Flexible Inorganic Building Units.

Erik Svensson, Grape Hongyi Xu,Ocean Cheung, Marion Calmels, Jingjing Zhao, Catherine Dejoie, Davide M. Proserpio, Xiaodong Zou, A. Ken Inge A Breathing Metal-Organic Framework Based on Flexible Inorganic Building Units. Crystal Growth & Design, 2020, 20 (1), 320-329. doi: 10.1021/acs.cgd.9b01266 IF 3.972

Tags: , ,

 
20200202-02 18 November 2019 
Ionic Transport in Doped Solid Electrolytes by Means of DFT Modeling and ML Approaches: A Case Study of Ti-Doped KFeO2.

Roman A. Eremin, Pavel N. Zolotarev, Andrey A. Golov, Nadezhda A. Nekrasova, Tilmann Leisegang Ionic Transport in Doped Solid Electrolytes by Means of DFT Modeling and ML Approaches: A Case Study of Ti-Doped KFeO2. The Journal of Physical Chemistry C, 2019. doi: 10.1021/acs.jpcc.9b07535 IF 4.484

Tags: , , , ,

 
20200202-01 6 November 2019 
Anion-directed assembly of three cationic silver(I) coordination polymers with bis(imidazolyl)-based linker: Structural characterization and anion exchange study.

Sara Azizzadeh, Valiollah Nobakht, Lucia Carlucci, Davide M. Proserpio Anion-directed assembly of three cationic silver(I) coordination polymers with bis(imidazolyl)-based linker: Structural characterization and anion exchange study. Polyhedron, 2019, 175, 114236. doi: 10.1016/j.poly.2019.114236 IF 2.067

Tags: , ,

 
A1_11224_Cover page 1.indd 17 October 2019 
From clusters to crystals: scale chemistry of intermetallics.

Vladimir Ya. Shevchenko, Inna V. Medrish, Gregory D. Ilyushin, Vladislav A. Blatov From clusters to crystals: scale chemistry of intermetallics. Structural Chemistry, 2019, 30 (6), 2015–2027. doi: 10.1007/s11224-019-01427-5 IF 1.624

Tags: , , , , ,

 
20191107-01 7 October 2019 
A universal algorithm for finding the shortest distance between systems of points.

I. A. Blatov, E. V. Kitaeva, A. P. Shevchenko and V. A. Blatov A universal algorithm for finding the shortest distance between systems of points. Acta Crystallographica Section A, 2019, 75 (6), 827-832. doi:10.1107/S2053273319011628 IF 4.647

Tags: , , , ,

 
20191015-01 23 September 2019 
Anisotropy of Elastic Properties of Metal–Organic Frameworks and the Breathing Phenomenon.

Eugeny V. Alexandrov, Andrey V. Goltsev, Roman A. Eremin, Vladislav A. Blatov Anisotropy of Elastic Properties of Metal–Organic Frameworks and the Breathing Phenomenon. The Journal of Physical Chemistry C, 2019, 123, 40, 24651-24658. doi: 10.1021/acs.jpcc.9b08434 IF 4.484

Tags: , , , , ,

 
20191001-03 23 September 2019 
Modeling of Ionic Conductivity in Inorganic Compounds with Multivalent Cations.

E. A. Morkhova, A. A. Kabanov, V. A. Blatov Modeling of Ionic Conductivity in Inorganic Compounds with Multivalent Cations. Russian Journal of Electrochemistry, 2019, 55 (8), 762–777. doi: 10.1134/S102319351908010X IF 1.043

Tags: , , , , ,

 
20191007-03 9 September 2019 
Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds.

Shalisa M. Oburn, Michael A. Sinnwell, Devin P. Ericson, Eric W. Reinheimer, Davide M. Proserpio, Ryan H. Groeneman and Leonard MacGillivray Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds. IUCrJ, 2019, 6. doi: 10.1107/S2052252519011382 IF 5.434

Tags: , ,

 
20190925-01 3 September 2019 
Predicting superhard materials via a machine learning informed evolutionary structure search.

Patrick Avery, Xiaoyu Wang, Corey Oses, Eric Gossett, Davide M. Proserpio, Cormac Toher, Stefano Curtarolo and Eva Zurek Predicting superhard materials via a machine learning informed evolutionary structure search. Computational Materials (Nature Partner Journals), 2019, 5, 89. doi: 10.1038/s41524-019-0226-8 IF 9.651

Tags: , ,

 
20191020-01 16 August 2019 
From Topological Descriptors to Expert Systems: A Route to Predictable Materials.

Alexander P. Shevchenko, Eugeny V. Alexandrov, Olga A. Blatova, Denis E. Yablokov, Vladislav A. Blatov From Topological Descriptors to Expert Systems: A Route to Predictable Materials. In Materials Informatics: Methods, Tools and Applications, 107–147. doi: 10.1002/9783527802265.ch4

Tags: , , , , ,

 
20191007-01 4 August 2019 
Diverse π–π stacking motifs modulate electrical conductivity in tetrathiafulvalene-based metal–organic frameworks.

Lilia Xie, Eugeny V. Alexandrov, Grigorii Skorupskii, Davide M Proserpio and Mircea Dinca Diverse π–π stacking motifs modulate electrical conductivity in tetrathiafulvalene-based metal–organic frameworks. Chemical Science, 2019, 10 (37), 8558-8565. doi:10.1039/C9SC03348C IF 9.556

Tags: , , , ,

 
20190925-02 25 July 2019 
Two Novel Self-Catenated Metal-Organic Frameworks with Large Accessible Channels Obtained by Mixed-Ligand Strategy: Adsorption of Dichromate and Ln3+-Post Synthetic Modification.

Yingying Sun, Ruidan Ma, Fengyuan Wang, Xianmin Guo, Shaowen Sun, Huadong Guo, Eugeny V. Alexandrov Two Novel Self-Catenated Metal-Organic Frameworks with Large Accessible Channels Obtained by Mixed-Ligand Strategy: Adsorption of Dichromate and Ln3+-Post Synthetic Modification. Crystal Growth & Design, 2019, 19 (9),5267–5274. doi: 10.1021/acs.cgd.9b00657 IF 3.972

Tags: , , ,

 
20191007-02 22 July 2019 
Assembly of two novel self-catenated metal-organic frameworks from a tripodal N, O-donor ligand: syntheses, structures and properties.

Ruidan Ma, Xianmin Guo, Yingying Sun, Fengyuan Wang, Shaowen Sun, Ting Zhou, Shuang Liu, Huadong Guo, Eugeny V. Alexandrov Assembly of two novel self-catenated metal-organic frameworks from a tripodal N, O-donor ligand: syntheses, structures and properties. Inorganica Chimica Acta, 2019, 496, 119032. doi: 10.1016/j.ica.2019.119032 IF 2.264

Tags: , , ,

 
20190724-01 27 June 2019 
Topochemical Synthesis of Single-Crystalline Hydrogen-Bonded Cross-Linked Organic Frameworks and Their Guest-Induced Elastic Expansion.

Xuanfeng Jiang, Xunzhe Cui, Andrew J. E. Duncan, Liang Li, Russell P. Hughes, Richard J. Staples, Eugeny V. Alexandrov, Davide M. Proserpio, Yuyang Wu, Chenfeng Ke Topochemical Synthesis of Single-Crystalline Hydrogen-Bonded Cross-Linked Organic Frameworks and Their Guest-Induced Elastic Expansion. Journal of the American Chemical Society, 2019, 141 (27),10915–10923. doi: 10.1021/jacs.9b05232 IF 14.695

Tags: , , , ,

 
20190702-05 19 June 2019 
Construction of (3,8)-connected three-dimensional cobalt(II) and copper(II) coordination polymers with 1,3-bis­[(1,2,4-triazol-4-yl)meth­yl]benzene and benzene-1,3,5-tri­carboxyl­ate ligands.

Y.-Q. Zhang, V. A. Blatov, X.-X. Lv, D.-Y. Tang, L.-L. Qian, K. Li and B.-L. Li Construction of (3,8)-connected three-dimensional cobalt(II) and copper(II) coordination polymers with 1,3-bis­[(1,2,4-triazol-4-yl)meth­yl]benzene and benzene-1,3,5-tri­carboxyl­ate ligands. Acta Crystallographica Section C, 2019, 75, 960-968. doi:10.1107/S205322961900826X IF 4.36

Tags: , ,

 
20190702-06 3 June 2019 
A New sp2-sp3-Hybridized Metallic Carbon Network for Lithium-ion Battery Anode with Enhanced Safety and Lithium-ion Diffusion Rate.

Dong Fan, Andrey A. Golov, Artem A. Kabanov, Chengke Chen, Shaohua Lu, Xiao Li, Meiyan Jiang, Xiaojun Hu A New sp2-sp3-Hybridized Metallic Carbon Network for Lithium-ion Battery Anode with Enhanced Safety and Lithium-ion Diffusion Rate. The Journal of Physical Chemistry C, 2019, 123 (25),15412–15418. doi: 10.1021/acs.jpcc.9b02034 IF 4.484

Tags: , , ,

 
20190722-03 23 May 2019 
Empirical Electronic Polarizabilities: Deviations from the Additivity Rule. II. Structures Exhibiting Ion Conductivity.

Robert D. Shannon, Natalia A. Kabanova, Reinhard X. Fischer Empirical Electronic Polarizabilities: Deviations from the Additivity Rule. II. Structures Exhibiting Ion Conductivity. Crystal Research & Technology, 2019, 54 (7), 1900037. doi: 10.1002/crat.201900037 IF 1.122

Tags: , ,

 
20190513-01 1 May 2019 
The Aluminum-Ion Battery: A Sustainable and Seminal Concept?.

Tilmann Leisegang, Falk Meutzner, Matthias Zschornak, Wolfram Münchgesang, Robert Schmid, Tina Nestler, Roman A. Eremin, Artem A. Kabanov, Vladislav A. Blatov and Dirk C. Meyer The Aluminum-Ion Battery: A Sustainable and Seminal Concept? Frontier in Chemistry, 2019. doi: 10.3389/fchem.2019.00268 IF 4.155

Tags: , , , ,

 
20190702-09 23 April 2019 
Sulphur‐ and selenium‐containing compounds potentially exhibiting Al‐ion conductivity.

F. Meutzner, M. Zschornak, A. Kabanov, T. Nestler, T. Leisegang, V. A. Blatov, D. C. Meyer Sulphur‐ and selenium‐containing compounds potentially exhibiting Al‐ion conductivity. Chemistry – A European Journal, 2019, 25 (36), 8623–8629. doi: 10.1002/chem.201901438 IF 5.160

Tags: , , ,

 
20190604-01 18 April 2019 
Novel Heterometallic Uranyl-Transition Metal Materials: Structure, Topology, and Solid State Photoluminescence Properties.

Germán E. Gomez, J. August Ridenour, Nicole M. Byrne, Alexander P. Shevchenko, and Christopher L. Cahill Novel Heterometallic Uranyl-Transition Metal Materials: Structure, Topology, and Solid State Photoluminescence Properties. Inorganic Chemistry, 2019, 58, 11, 7243-7254. doi: 10.1021/acs.inorgchem.9b00255 IF 4.700

Tags: , ,

 
20171123-01 12 April 2019 
Network topological model of reconstructive solid-state transformations.

Vladislav A. Blatov, Andrey A. Golov, Changhao Yang, Qingfeng Zeng & Artem A. Kabanov Network topological model of reconstructive solid-state transformations. Scientific Reports, 2019, 9. doi:10.1038/s41598-019-42483-5 IF 4.122

Tags: , , , , ,

 
20190520-01 12 April 2019 
Sonochemical synthesis and characterization of four nanostructural nickel coordination polymers and photocatalytic degradation of methylene blue.

Lin-Lu Qian, Vladislav A. Blatov, Zhi-Xiang Wang, Jian-Gang Ding, Li-Ming Zhu, Ke Li, Bao-Long Li, Bing Wu Sonochemical synthesis and characterization of four nanostructural nickel coordination polymers and photocatalytic degradation of methylene blue. Ultrasonics Sonochemistry, 2019, 56, 213-228. doi: 10.1016/j.ultsonch.2019.04.015 IF 6.12

Tags: , , ,

 
20190506-01 2 April 2019 
Topological databases: why do we need them for design of coordination polymers?.

Eugeny V. Alexandrov, Alexander Shevchenko, and Vladislav A. Blatov Topological databases: why do we need them for design of coordination polymers? Crystal Growth & Design, 2019, 19 (5), 2604–2614. doi: 10.1021/acs.cgd.8b01721 IF 3.972

Tags: , , , , , ,

 
27 March 2019 
Topology: ToposPro.

Vladislav A.Blatov, Eugeny V.Alexandrov, Alexander P.Shevchenko Topology: ToposPro. In Comprehensive Coordination Chemistry (Reference Module in Chemistry, Molecular Sciences and Chemical Engineering), 2019. doi: 10.1016/B978-0-12-409547-2.14576-7

Tags: , , , ,

 
20171123-04 22 March 2019 
Variation of Topologies and Entanglements in Metal-Organic Frameworks with mixed tris[4-(1H-imidazol-1-yl)phenyl]phosphine oxide and dicarboxylate ligands.

Yingying Sun, Xiaojie Chen, Fengyuan Wang, Ruidan Ma, Xianmin Guo, Shaowen Sun, Huadong Guo and Eugeny V. Alexandrov Variation of Topologies and Entanglements in Metal-Organic Frameworks with mixed tris[4-(1H-imidazol-1-yl)phenyl]phosphine oxide and dicarboxylate ligands. Dalton Transactions, 2019, 48 (16), 5450-5458. doi:10.1039/C9DT00249A IF 4.099

Tags: , , ,

 
20171123-03 15 March 2019 
Ab initio modeling of oxygen ion migration in non-stoichiometric bismuth titanate pyrochlore Bi1.5Ti2O6.25.

A.G. Krasnov, A.A. Kabanov, N.A. Kabanova, I.V. Piir, I.R. Shein Ab initio modeling of oxygen ion migration in non-stoichiometric bismuth titanate pyrochlore Bi1.5Ti2O6.25. Solid State Ionics, 2019, 335, 135-141. doi: 10.1016/j.ssi.2019.02.023 IF 2.751

Tags: , , , ,

 
Created with Equilibrium MediaRich 15 February 2019 
Unique self-catenated 3D Cd(II)-MOF with a rare (3,3,9)-connected underlying network exhibiting high photocatalytic activities.

Wen-Chao Kang, Dong Liu, Vladislav A.Blatov, Guang-HuaCui Unique self-catenated 3D Cd(II)-MOF with a rare (3,3,9)-connected underlying network exhibiting high photocatalytic activities. Inorganic Chemistry Communications, 2019, 102, 126-129. doi: 10.1016/j.inoche.2019.02.017 IF 1.81

Tags: , ,

 
no spine minimum. half size. Editor: Tara JEM: Esther RTP: Cathy Fisher 20 January 2019 
A combined theoretical approach for identifying battery materials: Al3+ mobility in oxides.

T. Nestler, F. Meutzner, A.A. Kabanov, M. Zschornak, T. Leisegang, and D.C. Meyer A combined theoretical approach for identifying battery materials: Al3+ mobility in oxides. Chemistry of Materials, 2019, 31 (3), 737–747. doi: 10.1021/acs.chemmater.8b03631 IF 9.890

Tags: , , ,

 
20191104-01 22 December 2018 
Natural tilings and free space in zeolites: models, statistics, correlations, prediction.

Olga A. Blatova, Andrey A. Golov, Vladislav A. Blatov Natural tilings and free space in zeolites: models, statistics, correlations, prediction. Zeitschrift für Kristallographie - Crystalline Materials, 2019, 234 (7-8), 421–436. doi:10.1515/zkri-2018-2143 IF 2.159

Tags: , , , , ,

 
20181217-03 20 October 2018 
High-throughput search for potential potassium ion conductors: A combination of geometrical-topological and density functional theory approaches.

R.A.Eremin, N.A.Kabanova, Ye.A.Morkhova, A.A.Golov, V.A.Blatov High-throughput search for potential potassium ion conductors: A combination of geometrical-topological and density functional theory approaches. Solid State Ionics, 2018, 326, 188-199. doi: 10.1016/j.ssi.2018.10.009 IF 2.751

Tags: , , , , , ,

 
Created with Equilibrium MediaRich 17 October 2018 
Topology-based crystal structure generator.

Pavel V.Bushlanov, Vladislav A.Blatov, Artem R.Oganov Topology-based crystal structure generator. Computer Physics Communications, 2019, 236, 1-7. doi: 10.1016/j.cpc.2018.09.016 IF 3.748

Tags: , , ,

 
GC_020_023.indd 17 October 2018 
Water-Stable Fluorinated Metal−Organic Frameworks (F-MOFs) with Hydrophobic Properties as Efficient and Highly Active Heterogeneous Catalysts in Aqueous Solution.

M. Joharian, A. Azhdari Tehrani, A. Morsali, L. Carlucci, D. M. Proserpio Water-Stable Fluorinated Metal−Organic Frameworks (F-MOFs) with Hydrophobic Properties as Efficient and Highly Active Heterogeneous Catalysts in Aqueous Solution. Green Chemistry, 2018, 20, 5336-5345. doi: 10.1039/C8GC02367K IF 8.586

Tags: , ,

 
20190307-03 15 October 2018 
Tailor‐Made Microporous Metal–Organic Frameworks for the Full Separation of Propane from Propylene Through Selective Size Exclusion.

Hao Wang, Xinglong Dong, Valentina Colombo, Qining Wang, Yanyao Liu, Wei Liu, Xin‐Long Wang, Xiao‐Ying Huang, Davide M. Proserpio, Angelo Sironi , Yu Han, Jing Li Tailor‐Made Microporous Metal–Organic Frameworks for the Full Separation of Propane from Propylene Through Selective Size Exclusion. Advanced Materials, 2018, 30 (49), e1805088. doi: 10.1002/adma.201805088 IF 21.950

Tags: , ,

 
20190131-02 12 October 2018 
Assembly of Polynuclear Single‐molecule Magnets.

Kieran Griffiths, Vladislav A. Blatov, George E. Kostakis Assembly of Polynuclear Single‐molecule Magnets. In Single‐Molecule Magnets, M. Hołyńska (Ed.). doi:10.1002/9783527809929.ch8

Tags: ,

 
130 minimum on spine. Editor: Mihaela Rogers, JEM: Diane RTP: Maureen Murdock 9 October 2018 
Three Cationic Non-Porous CuI-Coordination Polymers: Structural Investigation and Vapor Iodine Capture.

Elham Baladi, Valiollah Nobakht, Abbas Tarassoli, Davide M. Proserpio, and Lucia Carlucci Three Cationic Non-Porous CuI-Coordination Polymers: Structural Investigation and Vapor Iodine Capture. Crystal Growth & Design, 2018, 18 (11), 7207-7218. doi: 10.1021/acs.cgd.8b01446 IF 3.972

Tags: , ,

 
no spine minimum. half size. Editor: Tamara Hanna JEM: Esther RTP: Bryan Nolte 4 October 2018 
Toward Engineering Chiral Rodlike Metal–Organic Frameworks with Rare Topologies.

Thais Grancha, Jesús Ferrando-Soria, Davide M. Proserpio, Donatella Armentano, and Emilio Pardo Toward Engineering Chiral Rodlike Metal–Organic Frameworks with Rare Topologies. Inorganic Chemistry, 2018, 57 (20), 12869–12875. doi: 10.1021/acs.inorgchem.8b02082 IF 4.700

Tags: , ,

 
130 minimum on spine. Editor: Mihaela Rogers, JEM: Diane RTP: Maureen Murdock 4 October 2018 
Autoluminescent Metal-Organic Frameworks: Self-Photoemission of a Highly Stable Thorium MOF.

Jacopo Andreo, Emanuele Priola, Gabriele Alberto, Paola Benzi, Domenica Marabello, Davide M. Proserpio, Carlo Lamberti, and Eliano Diana Autoluminescent Metal-Organic Frameworks: Self-Photoemission of a Highly Stable Thorium MOF. Journal of the American Chemical Society, 2018, 140 (43), 14144-14149. doI: 10.1021/jacs.8b07113 IF 14.357

Tags: , ,

 
20190620-03 2 October 2018 
Computational analysis and identification of battery materials.

F. Meutzner, T. Nestler, M. Zschornak, P. Canepa, G. S. Gautam, S. Leoni, S. Adams, T. Leisegang, V. A. Blatov, D. C. Meyer Computational analysis and identification of battery materials. Physical Sciences Reviews, 2019, 4 (1), 20180044. doi:10.1515/psr-2018-0044 IF 1.414

Tags: ,

 
20181113-04 21 September 2018 
Ultrasound and solvothermal synthesis of a new urea-based metal-organic framework as a precursor for fabrication of cadmium(II) oxide nanostructures.

Leili Esrafili, Alireza Azhdari Tehrani, Ali Morsali, Lucia Carlucci, Davide M. Proserpio Ultrasound and solvothermal synthesis of a new urea-based metal-organic framework as a precursor for fabrication of cadmium(II) oxide nanostructures. Inorganica Chimica Acta, 2019, 484, 386-393. doi:10.1016/j.ica.2018.09.025 IF 2.264

Tags: , ,

 
20180920-04 20 September 2018 
D-carbon: Ab initio study of a novel carbon allotrope.

Dong Fan, Shaohua Lu, Andrey A. Golov, Artem A. Kabanov and Xiaojun Hu D-carbon: Ab initio study of a novel carbon allotrope. The Journal of Chemical Physics, 2018, 149, 114702. doi: 10.1063/1.5037380 IF 2.843

Tags: , ,

 
20181016-03 28 August 2018 
Construction of five zinc coordination polymers with 4-substituted bis(trizole) and multicarboxylate ligands: Syntheses, structures and properties.

Ya-Qian Zhang, Vladislav A. Blatov, Xiu-Xiu Lv, Chang-Hao Yang, Lin-Lu Qian, Ke Li, Bao-Long Li, Bing Wu Construction of five zinc coordination polymers with 4-substituted bis(trizole) and multicarboxylate ligands: Syntheses, structures and properties. Polyhedron, 2018, 155, 223-231. doi: 10.1016/j.poly.2018.08.047 IF 2.067

Tags: , , ,

 
20180911-08 28 August 2018 
Generating carbon schwarzites via zeolite-templating.

Efrem Braun, Yongjin Lee, Seyed Mohamad Moosavi, Senja Barthel, Rocio Mercado, Igor A. Baburin, Davide M. Proserpio, and Berend Smit Generating carbon schwarzites via zeolite-templating. Proceedings of the National Academy of Sciences, 2018, 115 (35), E8116-E8124. doi:10.1073/pnas.1805062115 IF 9.504

Tags: , ,

 
20181016-02 18 August 2018 
Construction of Cd(II) coordination polymers from a fluorene-based bisimidazole ligand and polycarboxylic acids: syntheses, structures and properties.

Sh. Sun, Y. Sun, H. Guo, X. Fu, M. Guo, S. Liu, X. Guo, L. Zhang, E. V. Alexandrov Construction of Cd(II) coordination polymers from a fluorene-based bisimidazole ligand and polycarboxylic acids: syntheses, structures and properties. Inorganica Chimica Acta, 2018, 483, 165–172. doi: 10.1016/j.ica.2018.08.018 IF 2.264

Tags: , , ,

 
20181116-02 11 August 2018 
Electrodes: definitions and systematisation – a crystallographers view.

Falk Meutzner, Matthias Zschornak, Melanie Nentwich, Damien Monti, Tilmann Leisegang Electrodes: definitions and systematisation – a crystallographers view. Physical Sciences Reviews, 2018, 3, 10. doi:10.1515/psr-2018-0043 IF 1.414

Tags:

 
130 minimum on spine. Editor: Mihaela Rogers, JEM: Diane RTP: Maureen Murdock 7 May 2018 
Deconstruction of Crystalline Networks into Underlying Nets: Relevance for Terminology Guidelines and Crystallographic Databases.

Charlotte Bonneau, Michael O'Keeffe, Davide M. Proserpio, Vladislav A. Blatov, Stuart R. Batten, Susan A. Bourne, Myoung Soo Lah, Jean-Guillaume Eon, Stephen T Hyde, Seth B. Wiggin, and Lars Ohrstrom Deconstruction of Crystalline Networks into Underlying Nets: Relevance for Terminology Guidelines and Crystallographic Databases. Crystal Growth & Design, 2018, 18 (6), 3411–3418. doi: 10.1021/acs.cgd.8b00126 IF 3.972

Tags: , , ,

 
20180911-05 5 May 2018 
Lu5Pd4Ge8 and Lu3Pd4Ge4: Two More Germanides among Polar Intermetallics.

Riccardo Freccero, Pavlo Solokha, Davide Maria Proserpio, Adriana Saccone and Serena De Negri Lu5Pd4Ge8 and Lu3Pd4Ge4: Two More Germanides among Polar Intermetallics. Crystals, 2018, 8(5), 205. doi: 10.3390/cryst8050205 IF 2.144

Tags: , ,

 
20171123-02 1 May 2018 
Topologically guided tuning of Zr-MOF pore structures for highly selective separation of C6 alkane isomers.

Hao Wang, Xinglong Dong, Junzhong Lin, Simon J. Teat, Stephanie Jensen, Jeremy Cure, Eugeny V. Alexandrov, Qibin Xia, Kui Tan, Qining Wang, David H. Olson, Davide M. Proserpio, Yves J. Chabal, Timo Thonhauser, Junliang Sun, Yu Han & Jing Li Topologically guided tuning of Zr-MOF pore structures for highly selective separation of C6 alkane isomers. Nature Communications, 2018, 9, 1745. doi: 10.1038/s41467-018-04152-5 IF 12.353

Tags: , , ,

 
20181113-05 12 April 2018 
Data-driven learning and prediction of inorganic crystal structures.

Volker L. Deringer, Davide M. Proserpio, Gábor Csányi and Chris J. Pickard Data-driven learning and prediction of inorganic crystal structures. Faraday Discussions, 2018, 211, 45-59. doi:10.1039/C8FD00034D IF 3.427

Tags: , ,

 
20180529-01 7 April 2018 
An unusual (4,6)-coordinated copper(II) coordination polymer: High efficient degradation of organic dyes under visible light irradiation and electrochemical properties.

Tian-Rui Zheng, Vladislav A. Blatov, Lin-Lu Qian, Ding-Yi Tang, Ya-Qian Zhang, Zhi-Xiang Wang, Bao-Long Li, Bin Wu An unusual (4,6)-coordinated copper(II) coordination polymer: High efficient degradation of organic dyes under visible light irradiation and electrochemical properties. Polyhedron, 2018, 148, 81-87. doi:10.1016/j.poly.2018.03.032 IF 2.067

Tags: , , ,

 
20180502-01 4 April 2018 
A luminescent zinc(II) coordination polymer with unusual (3,4,4)-coordinated self-catenated 3D network for selective detection of nitroaromatics and ferric and chromate ions: a versatile luminescent sensor.

Ya-Qian Zhang, Vladislav A. Blatov, Tian-Rui Zheng, Chang-Hao Yang, Lin-Lu Qian, Ke Li, Bao-Long Li and Bing Wu A luminescent zinc(II) coordination polymer with unusual (3,4,4)-coordinated self-catenated 3D network for selective detection of nitroaromatics and ferric and chromate ions: a versatile luminescent sensor. Dalton Transactions, 2018, 47, 6189-6198. doi:10.1039/C7DT04682K IF 4.099

Tags: , , ,

 
no spine minimum. half size. Editor: Tara JEM: Esther RTP: Cathy Fisher 4 April 2018 
Predicting new zeolites: a combination of thermodynamic and kinetic factors.

Ekaterina D. Kuznetsova, Olga A. Blatova and Vladislav A. Blatov Predicting new zeolites: a combination of thermodynamic and kinetic factors. Chemistry of Materials, 2018, 30 (8), 2829–2837. doi: 10.1021/acs.chemmater.8b00905 IF 9.890

Tags: , , , , ,

 
20180321-01 14 March 2018 
An unusual (3,10)-coordinated 3D network coordination polymer as a potential luminescent sensor for detection of nitroaromatics and ferric ion.

Tian-Rui Zheng, Vladislav A. Blatov, Ya-Qian Zhang, Chang-Hao Yang, Lin-Lu Qian, Ke Li, Bao-Long Li, Bing Wu An unusual (3,10)-coordinated 3D network coordination polymer as a potential luminescent sensor for detection of nitroaromatics and ferric ion. Journal of Luminescence, 2018, 199, 126–132. doi: 10.1016/j.jlumin.2018.03.025 IF 2.732

Tags: , , ,

 
20180305-01 5 March 2018 
Topological study of diverse hydrogen-bonded patterns found in a system of a nickel(II) complex and the sulfate anion.

M. A. Harvey, S. Suarez, P. N. Zolotarev, D. M. Proserpio and R. Baggio Topological study of diverse hydrogen-bonded patterns found in a system of a nickel(II) complex and the sulfate anion. Acta Crystallographica Section C, 2018, 74, 351-359. doi: 10.1107/S2053229618002413 IF 8.678

Tags: , , ,

 
130 minimum on spine. Editor: Mihaela Rogers, JEM: Diane RTP: Maureen Murdock 20 February 2018 
Vacuum-Mediated Single-Crystal-to-Single-Crystal (SCSC) Transformation in Na-MOFs: Rare to Novel Topology and Activation of Nitrogen in Triazole Moieties.

Shagufi Naz Ansari, Sanjay K. Verma, Aleksandr A. Garin, and Shaikh M. Mobin Vacuum-Mediated Single-Crystal-to-Single-Crystal (SCSC) Transformation in Na-MOFs: Rare to Novel Topology and Activation of Nitrogen in Triazole Moieties.Crystal Growth & Design, 2018, 18 (3), 1287-1292. doi: 10.1021/acs.cgd.7b01753 IF 3.972

Tags: ,

 
20180212-01 12 February 2018 
Coordination polymers from bent ligands or how to obtain rare topologies with simple linkers and nodes.

Siyu Liu, Mingming Guo, Yingying Sun, Huadong Guo, Xianmin Guo, Eugeny Alexandrov Coordination polymers from bent ligands or how to obtain rare topologies with simple linkers and nodes. Inorganica Chimica Acta, 2018, 474, 73–80. doi: 10.1016/j.ica.2018.01.018 IF 2.264

Tags: , ,

 
130 minimum on spine. Editor: Mihaela Rogers, JEM: Diane RTP: Maureen Murdock 25 January 2018 
Distinguishing metal-organic frameworks.

Senja Barthel, Eugeny V. Alexandrov, Davide M. Proserpio and Berend Smit Distinguishing metal-organic frameworks. Crystal Growth & Design, 2018, 18 (3), 1738–1747. doi: 10.1021/acs.cgd.7b01663 IF 3.972

Tags: , , , ,

 
20180206-01 23 January 2018 
Structural diversity of six metal–organic frameworks from a rigid bisimidazole ligand and their adsorption of organic dyes.

Siyu Liu, Mingming Guo, Huadong Guo, Yingying Sun, Xianmin Guo, Shaowen Suna and Eugeny V. Alexandrov Structural diversity of six metal–organic frameworks from a rigid bisimidazole ligand and their adsorption of organic dyes. RSC Advances, 2018, 8, 4039-4048. doi:10.1039/C7RA11754J IF 3.096

Tags: , ,

 
20180116-01 29 December 2017 
Topology of Intermetallic Structures: From Statistics to Rational Design.

Tatiana G. Akhmetshina, Vladislav A. Blatov, Davide M. Proserpio, and Alexander P. Shevchenko Topology of Intermetallic Structures: From Statistics to Rational Design. Accounts of Chemical Research, 2018, 51 (1), 21–30. doi: 10.1021/acs.accounts.7b00466 IF 20.955

Tags: , , , , , ,

 
no spine minimum. full size. Editor: Barbara Sydow JEM: Clay RTP: Donna Bone, Maureen Murdock jpccck 30 November 2017 
Li(Ni,Co,Al)O2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction and Machine Learning Techniques.

Roman A. Eremin, Pavel N. Zolotarev, Olga Yu. Ivanshina, and Ivan A. Bobrikov Li(Ni,Co,Al)O2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction and Machine Learning Techniques, The Journal of Physical Chemistry C, 2017, 121 (51), 28293–28305. doi: 10.1021/acs.jpcc.7b09760 IF 4.484

Tags: ,

 
20171116-05 16 November 2017 
Crystallochemical tools in the search for cathode materials of rechargeable Na-ion batteries and analysis of their transport properties.

Stanislav S. Fedotov, Natalya A. Kabanova, Artem A. Kabanov, Vladislav A. Blatov, Nellie R. Khasanova, Evgeny V. Antipov Crystallochemical tools in the search for cathode materials of rechargeable Na-ion batteries and analysis of their transport properties. Solid State Ionics, 2018, 314, 129–140. doi: 10.1016/j.ssi.2017.11.008 IF 2.354

Tags: , , , ,

 
20171112-01 17 October 2017 
Packing topology in crystals of proteins and small molecules: a comparison.

Oliviero Carugo, Olga A. Blatova, Elena O. Medrish, Vladislav A. Blatov & Davide M. Proserpio Packing topology in crystals of proteins and small molecules: a comparison. Scientific Reports, 2017, 7. doi:10.1038/s41598-017-12699-4 IF 4.525

Tags: , , , ,

 
no spine minimum. half size. Editor: Tamara Hanna JEM: Esther RTP: Bryan Nolte 21 September 2017 
A Water-Stable Cl@Ag14 Cluster Based Metal−Organic Open Framework for Dichromate Trapping and Bacterial Inhibition.

Shan-Shan Zhang, Xin Wang, Hai-Feng Su, Lei Feng, Zhi Wang, Wen-Qiang Ding, Vladislav A. Blatov, Mohamedally Kurmoo, Chen-Ho Tung, Di Sun, and Lan-Sun Zheng A Water-Stable Cl@Ag14 Cluster Based Metal−Organic Open Framework for Dichromate Trapping and Bacterial Inhibition. Inorganic Chemistry, 2017, 56 (19), 11891–11899. doi: 10.1021/acs.inorgchem.7b01879 IF 4.700

Tags: ,

 
no spine minimum. half size. Editor: Tamara Hanna JEM: Esther RTP: Bryan Nolte 21 September 2017 
A 3D Coordination Network Built from CuII4Cl3(H2O)2 Linear Clusters and Tetrapyridyl Tetrahedral Silane Ligands: Reversible Iodine Uptake and Friedel–Crafts Alkylation Reactions.

Mahesh S. Deshmukh, Atul Chaudhary, Pavel N. Zolotarev, and Ramamoorthy Boomishankar A 3D Coordination Network Built from CuII4Cl3(H2O)2 Linear Clusters and Tetrapyridyl Tetrahedral Silane Ligands: Reversible Iodine Uptake and Friedel–Crafts Alkylation Reactions. Inorganic Chemistry, 2017, 56 (19), 11762–11767. doi: 10.1021/acs.inorgchem.7b01781 IF 4.700

Tags: ,

 
20171018-01 18 September 2017 
A new glance on the R2MGe6 (R = rare earth metal, M=another metal) compounds. An experimental and theoretical study of R2PdGe6 germanides.

Riccardo Freccero, Pavlo Solokha, Davide M Proserpio, Adriana Saccone and Serena De Negri A new glance on the R2MGe6 (R = rare earth metal, M=another metal) compounds. An experimental and theoretical study of R2PdGe6 germanides. Dalton Transactions, 2017, 40, 14021-14033. doi:10.1039/C7DT02686B IF 4.099

Tags: ,

 
20171030-01 11 September 2017 
Capture of volatile iodine by newly prepared and characterized non-porous [CuI]n-based coordination polymers.

A. Tarassoli, V. Nobakht, E. Baladi, L. Carlucci and D. M. Proserpio Capture of volatile iodine by newly prepared and characterized non-porous [CuI]n-based coordination polymers, CrystEngComm, 2017, 41 (19), 6116–6126. doi: 10.1039/C7CE01193H IF 3.382

Tags: ,

 
20171013-07 11 September 2017 
A series of Cd(II) coordination polymers based on flexible bis(triazole) and multicarboxylate ligands: topological diversity, entanglement and properties.

Ke Li, Vladislav A. Blatov, Tao Fan, Tian-Rui Zheng, Ya-Qian Zhang, Bao-Long Li and Bing Wu A series of Cd(II) coordination polymers based on flexible bis(triazole) and multicarboxylate ligands: topological diversity, entanglement and properties, CrystEngComm, 2017, 38 (19), 5797-5808. doi: 10.1039/C7CE01176H IF 3.382

Tags: ,

 
no spine minimum. full size. Editor: Barbara Sydow JEM: Clay RTP: Donna Bone, Maureen Murdock jpccck 11 September 2017 
Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling.

Natalia Vladimirovna Proskurnina, Vladimir I. Voronin, Georgi Sh. Shekhtman, Larisa Nikolaevna Maskaeva, Natalia A. Kabanova, Artem A. Kabanov, and Vladislav A. Blatov Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling. The Journal of Physical Chemistry C, 2017, 121 (39), 21128–21135. doi: 10.1021/acs.jpcc.7b05164 IF 4.484

Tags: , , ,

 
20171013-10 9 August 2017 
Ab initio study of new sp3 silicon and germanium allotropes predicted from the zeolite topologies.

Vladimir A. Saleev, Alexandra V. Shipilova, Davide M. Proserpio, and Giuseppe Fadda Ab initio study of new sp3 silicon and germanium allotropes predicted from the zeolite topologies, The European Physical Journal B, 2017, 90, 150. doi: 10.1140/epjb/e2017-80152-2 IF 1.465

Tags: ,

 
20170627-04 27 June 2017 
Bonding analyses of unconventional carbon allotropes.

Marc Esser, Arina A. Esser, Davide M. Proserpio, Richard Dronskowski Bonding analyses of unconventional carbon allotropes. Carbon, 2017, 121, 154 – 162. doi:10.1016/j.carbon.2017.05.062 IF 7.466

Tags: ,

 
130 minimum on spine. Editor: Mihaela Rogers, JEM: Diane RTP: Maureen Murdock 19 May 2017 
Two Exceptional Patterns of Helical Secondary Building Units Found in Metal–Organic Framework Structures.

Eugeny V. Alexandrov, Andrey V. Goltsev, Michael O’Keeffe, and Davide M. Proserpio Two Exceptional Patterns of Helical Secondary Building Units Found in Metal–Organic Framework Structures. Crystal Growth & Design, 2017, 17 (6), 2941–2944. doi: 10.1021/acs.cgd.7b00430 IF 3.972

Tags: , ,

 
20170427-03 27 April 2017 
Self-assembly of three cationic silver(I) coordination networks with flexible bis(pyrazolyl)-based linkers.

Sara Azizzadeh, Valiollah Nobakht , Lucia Carlucci, Davide M. Proserpio Self-assembly of three cationic silver(I) coordination networks with flexible bis(pyrazolyl)-based linkers. Polyhedron, 2017, 130, 58 – 66. doi: 10.1016/j.poly.2017.03.048 IF 2.067

Tags: ,

 
20170427-01 27 April 2017 
Predicting crystal growth via a unified kinetic three-dimensional partition model.

Michael W. Anderson, James T. Gebbie-Rayet, Adam R. Hill, Nani Farida, Martin P. Attfield, Pablo Cubillas, Vladislav A. Blatov, Davide M. Proserpio, Duncan Akporiaye, Bjørnar Arstad & Julian D. Gale Predicting crystal growth via a unified kinetic three-dimensional partition model. Nature, 2017, 544, 456–459. doi:10.1038/nature21684 IF 41.577

Tags: , , ,

 
20170427-05 19 April 2017 
Extracting Crystal Chemistry from Amorphous Carbon Structures.

Volker L. Deringer, Gabor Csanyi, and Davide M. Proserpio Extracting Crystal Chemistry from Amorphous Carbon Structures. ChemPhysChem 2017, 18 (8), 873 – 877. doi: 10.1002/cphc.201700151 IF 3.075

Tags: ,

 
130 minimum on spine. Editor: Mihaela Rogers, JEM: Diane RTP: Maureen Murdock 7 April 2017 
Quantitative structure–Chromatographic retention correlations of quinoline derivatives.

Nadezhda A. Nekrasova, Svetlana V. Kurbatova Quantitative structure–Chromatographic retention correlations of quinoline derivatives. Journal of Chromatography A, 2017, 1492, 55–60. doi:10.1016/j.chroma.2017.02.063 IF 4.169

Tags: ,

 
130 minimum on spine. Editor: Mihaela Rogers, JEM: Diane RTP: Maureen Murdock 5 April 2017 
Self-Catenated Coordination Polymers Involving Bis-pyridyl-bis-amide.

Hsiu-Yi He, Chih-Hsun Hsu, Han-Yun Chang, Xiang-Kai Yang, Pradhumna Mahat Chhetri, Davide M. Proserpio, and Jhy-Der Chen Self-Catenated Coordination Polymers Involving Bis-pyridyl-bis-amide. Crystal Growth & Design, 2017, 17 (4), 1991–1998. doi: 10.1021/acs.cgd.7b00001 IF 3.972

Tags: ,

 
20171030-02 15 March 2017 
How 2-periodic coordination networks are interweaved: entanglement isomerism and polymorphism.

Eugeny V. Alexandrov, Vladislav A. Blatov and Davide M. Proserpio How 2-periodic coordination networks are interweaved: entanglement isomerism and polymorphism. CrystEngComm, 2017, 19, 1993-2006. doi: 10.1039/C7CE00313G IF 3.382

Tags: , , , ,

 
20171114-02 11 March 2017 
Topological methods for complex intermetallics.

Akhmetshina T.G., Blatov V.A. Topological methods for complex intermetallics. Zeitschrift für Kristallographie, 2017, 232 (7-9), 497-506. doi: 10.1515/zkri-2016-2027 IF 2.159

Tags: ,

 
130 minimum on spine. Editor: Mihaela Rogers, JEM: Diane RTP: Maureen Murdock 19 February 2017 
Crystal Structure and Li-Ion Transport in Li2CoPO4F High-Voltage Cathode Material for Li-Ion Batteries.

Stanislav S. Fedotov, Artem A. Kabanov, Natalia A. Kabanova, Vladislav A. Blatov, Andriy Zhugayevych, Artem M. Abakumov, Nellie R. Khasanova, and Evgeny V. Antipov Crystal Structure and Li-Ion Transport in Li2CoPO4F High-Voltage Cathode Material for Li-Ion Batteries. The Journal of Physical Chemistry C, 2017, 121 (6), 3194–3202. doi: 10.1021/acs.jpcc.6b11027 IF 4.484

Tags: , , , ,

 
130 minimum on spine. Editor: Mihaela Rogers, JEM: Diane RTP: Maureen Murdock 16 February 2017 
Urea Metal–Organic Frameworks for Nitro-Substituted Compounds Sensing.

Alireza Azhdari Tehrani, Leili Esrafili, Sedigheh Abedi, Ali Morsali, Lucia Carlucci, Davide M. Proserpio, Jun Wang, Peter C. Junk, and Tianfu Liu Urea Metal–Organic Frameworks for Nitro-Substituted Compounds Sensing. Inorganic Chemistry, 2017, 56 (3), 1446–1454. doi: 10.1021/acs.inorgchem.6b02518 IF 4.700

Tags: ,

 
130 minimum on spine. Editor: Mihaela Rogers, JEM: Diane RTP: Maureen Murdock 6 February 2017 
Local Coordination versus Overall Topology in Crystal Structures: Deriving Knowledge from Crystallographic Databases.

Alexander P. Shevchenko, Igor A. Blatov, Elena V. Kitaeva, and Vladislav A. Blatov Local Coordination versus Overall Topology in Crystal Structures: Deriving Knowledge from Crystallographic Databases. Crystal Growth & Design, 2017, 17 (2), 774–785. doi: 10.1021/acs.cgd.6b01630 IF 3.972

Tags: , , ,

 
20170112-01 12 January 2017 
A fascinating building unit: Mackay cluster in intermetallics.

T. G. Akhmetshina T. G., Blatov V. A. A fascinating building unit: Mackay cluster in intermetallics. Structural Chemistry, 2017, 28 (1), 133–140 doi:10.1007/s11224-016-0828-4 IF 1.624

Tags: , ,

 
130 minimum on spine. Editor: Mihaela Rogers, JEM: Diane RTP: Maureen Murdock 3 November 2016 
Knowledge-Based Approaches to H-Bonding Patterns in Heterocycle-1-Carbohydrazoneamides.

Anna V. Vologzhanina, Andrey V. Sokolov, Petr P. Purygin, Pavel N. Zolotarev and Vladislav A. Blatov Knowledge-Based Approaches to H-Bonding Patterns in Heterocycle-1-Carbohydrazoneamides. Crystal Growth & Design, 2016, 16 (11), 6354–6362. doi: 10.1021/acs.cgd.6b00990 IF 3.972

Tags: , , , ,

 
20170206-07 26 October 2016 
Chemical design of heterometallic coordination polymers based on {Cu(Me2mal)2} fragment.

Natalia Vyacheslavovna Gogoleva, Ekaterina N. Zorina-Tikhonova, Artem S. Bogomyakov, Nikolay N. Efimov, Eugeny V. Alexandrov, Elena A. Ugolkova, Mikhail A. Kiskin, Vadim V. Minin, Aleksey A. Sidorov, Vladimir M. Novotortsev, Igor L. Eremenko Chemical design of heterometallic coordination polymers based on {Cu(Me2mal)2} fragment. European Journal of Inorganic Chemistry, 2016, 2017 (3), 547–562. doi: 10.1002/ejic.201601047 IF 2.578

Tags: ,

 
20170206-05 25 October 2016 
Identification of solid oxygen-containing Na-electrolytes: An assessment based on crystallographic and economic parameters.

Falk Meutzner, Wolfram Münchgesang, Tilmann Leisegang, Robert Schmid, Matthias Zschornak, Mateo Ureña de Vivanco, Alexander P. Shevchenko, Vladislav A. Blatov, Dirk C. Meyer Identification of solid oxygen-containing Na-electrolytes: An assessment based on crystallographic and economic parameters. Crystal Research and Technology, 2016, 52 (1). doi: 10.1002/crat.201600223 IF 0.95

Tags: , , ,

 
Cover Picture: Orthorhombic HP‐REOF (RE = 18 October 2016 
Synthesis, Structures, and Properties of Cadmium(II) and Nickel(II) Coordination Polymers Based on a 4,4′-Biphenyl-Containing Ligand and Aliphatic Carboxylic Acids.

Vladislav A. Blatov, Yan-Qin Zhao, Zeng-Chuan Hao, Guang-Hua Cui Synthesis, Structures, and Properties of Cadmium(II) and Nickel(II) Coordination Polymers Based on a 4,4′-Biphenyl-Containing Ligand and Aliphatic Carboxylic Acids. Zeitschrift für anorganische und allgemeine Chemie, 2016, 20, 1184–1190. doi: 10.1002/zaac.201600210 IF 1.179

Tags: ,

 
20161018-03 17 October 2016 
The R2Pd3Ge5 (R = La–Nd, Sm) germanides: synthesis, crystal structure and symmetry reduction.

Pavlo Solokha, Riccardo Freccero, Serena De Negri, Davide M. Proserpio, Adriana Saccone The R2Pd3Ge5 (R = La–Nd, Sm) germanides: synthesis, crystal structure and symmetry reduction. Structural Chemistry, 2016, 27 (6), 1693–1701. doi:10.1007/s11224-016-0812-z IF 1.624

Tags: ,

 
20161018-03 17 October 2016 
Bergman, Bergman-based and 63-atom nanoclusters in intermetallics.

Akhmetshina T. G., Blatov V. A. Bergman, Bergman-based and 63-atom nanoclusters in intermetallics. Structural Chemistry, 2016, 27 (6), 1685–1692. doi:10.1007/s11224-016-0804-z IF 1.624

Tags: , ,

 
20161018-03 17 October 2016 
A method for topological analysis of rod packings.

Blatov V. A. A method for topological analysis of rod packings. Structural Chemistry, 2016, 27(6), 1605–1611. doi:10.1007/s11224-016-0774-1 IF 1.624

Tags: , ,

 
20161016-02 17 October 2016 
A family of entangled coordination polymers constructed from a flexible bisimidazole ligand and versatile polycarboxylic acids: Syntheses, structures and properties.

Siyu Liu, Yongnian Yan, Mingming Guo, Huadong Guo, Xianmin Guo, Eugeny V. Alexandrov A family of entangled coordination polymers constructed from a flexible bisimidazole ligand and versatile polycarboxylic acids: Syntheses, structures and properties. Inorganica Chimica Acta, 2016, 453, 704–714. doi: 10.1016/j.ica.2016.09.044 IF 2.264

Tags: ,

 
angewandte_chemie_international_edition 22 August 2016 
Homo Citans and Carbon Allotropes: For an Ethics of Citation.

Dr. Roald Hoffmann, Dr. Artyom A. Kabanov, Andrey A. Golov, and Prof. Davide M. Proserpio Homo Citans and Carbon Allotropes: For an Ethics of Citation. Angewandte Chemie International Edition, 2016, 55, 10962–10976. doi: 10.1002/anie.201600655 IF 12.257

Tags: , , ,

 
crystal-growth-design_02 9 February 2016 
Searching New Crystalline Substrates for OMBE: Topological and Energetic Aspects of Cleavable Organic Crystals.

Pavel N. Zolotarev, Massimo Moret, Silvia Rizzato, and Davide M. Proserpio Searching New Crystalline Substrates for OMBE: Topological and Energetic Aspects of Cleavable Organic Crystals. Crystal Growth & Design, 2016. doi: 10.1021/acs.cgd.5b01695 IF 3.972

Tags: , , ,

 
dalton-transactions 7 January 2016 
An Unprecedented Densely Self-Catenated Metal−Organic Framework Containing Inclined Catenated Honeycomb-like Units with the Highest Topological Density among 4-Coordinated Nets.

Ju-Meng Hu, Vladislav A. Blatov, Baoyi Yu, Kristof Van Hecke and Guang Hua Cui An Unprecedented Densely Self-Catenated Metal−Organic Framework Containing Inclined Catenated Honeycomb-like Units with the Highest Topological Density among 4-Coordinated Nets. Dalton Transactions, 2016, 45, 2426–2429. doi: 10.1039/C5DT04679C IF 4.099

Tags: ,

 
molecular-structure_01 5 January 2016 
Synthesis and description of intermolecular interactions in new sulfonamide derivatives of tranexamic acid.

Muhammad Ashfaq, Muhammad Nadeem Arshad, Muhammad Danish, Abdullah M. Asiri, Sadia Khatoon, Ghulam Mustafa, Pavel N. Zolotarev, Rabia Ayub Butt, Onur Ṣahin Synthesis and Studies on Inter- and Intramolecular Interactions in New Sulfonamide Derivatives of Tranexamic Acid. Journal of Molecular Structure, 2016, 1103, 271-280. doi:10.1016/j.molstruc.2015.09.022 IF 2.011

Tags: ,

 
chemistry-a-european-journal 9 November 2015 
On the Way to New Possible Na-Ion Conductors: The Voronoi–Dirichlet Approach, Data Mining and Symmetry Considerations in Ternary Na Oxides.

Falk Meutzner, Dr. Wolfram Münchgesang, Natalya A. Kabanova, Dr. Matthias Zschornak, Dr. Tilmann Leisegang, Prof. Vladislav A. Blatov, Prof. Dirk C. Meyer On the Way to New Possible Na-Ion Conductors: The Voronoi–Dirichlet Approach, Data Mining and Symmetry Considerations in Ternary Na Oxides. Chemistry — A European Journal, 2015, 21 (46), 16601–16608. doi:10.1002/chem.201501975 IF 5.160

Tags: , , ,

 
175 spine minimum. full size. Editor: Kathy/Gloria JEM: Diane RTP: Rebecca Horseman 27 October 2015 
Topological Motifs in Cyanometallates: From Building Units to Three-Periodic Frameworks.

Eugeny V. Alexandrov, Alexander V. Virovets, Vladislav A. Blatov, and Eugenia V. Peresypkina Topological Motifs in Cyanometallates: From Building Units to Three-Periodic Frameworks. Chemical Reviews, 2015, 115 (22), 12286–12319 doi: 10.1021/acs.chemrev.5b00320 IF 52.613

Tags: , , ,

 
20160404-01_journal-organometallic 1 October 2015 
Diorganotin (IV) complexes with 2-furancarboxylic acid hydrazone derivative of benzoylacetone: Synthesis, X-ray structure, antibacterial activity, DNA cleavage and molecular docking.

Tahereh Sedaghat, Yahya Ebrahimi, Lucia Carlucci, Davide M. Proserpio, Valiollah Nobakht, Hossein Motamedi, Mohammad Reza Dayer. Diorganotin (IV) complexes with 2-furancarboxylic acid hydrazone derivative of benzoylacetone: Synthesis, X-ray structure, antibacterial activity, DNA cleavage and molecular docking. Journal of Organometallic Chemistry, 2015, 794 223-230. doi:10.1016/j.jorganchem.2015.06.034 IF 2.173

Tags: ,

 
no spine minimum. half size. Editor: Tamara Hanna JEM: Esther RTP: Bryan Nolte 11 June 2015 
A Collection of Topological Types of Nanoclusters and Its Application to Icosahedron-Based Intermetallics.

Arina A. Pankova, Tatiana G. Akhmetshina, Vladislav A. Blatov, and Davide M. Proserpio. A Collection of Topological Types of Nanoclusters and Its Application to Icosahedron-Based Intermetallics. Inorganic Chemistry, 2015, 54 (13), 6616–6630. doi:10.1021/acs.inorgchem.5b00960 IF 4.700

Tags: , , ,

 
20160404-01_neorg 1 April 2015 
Modeling of Self-Organization Processes in Crystal-Forming Systems: Templated Precursor Nanoclusters T48 and the Self-Assembly of Crystal Structures of 15-Crown-5, Na-FAU, 18-Crown-6, Na-EMT, and Ca,Ba-TSC Zeolites.

G. D. Ilyushin, Vladislav A Blatov. Modeling of Self-Organization Processes in Crystal-Forming Systems: Templated Precursor Nanoclusters T48 and the Self-Assembly of Crystal Structures of 15-Crown-5, Na-FAU, 18-Crown-6, Na-EMT, and Ca,Ba-TSC Zeolites. Russian Journal Of Inorganic Chemistry, 2015, 60(4), 529–543. doi: 10.1134/S0036023615040063 IF 0.709

Tags: ,

 
20160404-01_zaac 19 March 2015 
Three Silver(I) Coordination Polymers Constructed from Flexible Bis(benzimidazole) and Carboxylates Ligands.

Xiao Xiao Wang, Yong Guang Liu, Kristof Van Hecke, Andrey Goltsev and Guang Hua Cui. Three Silver(I) Coordination Polymers Constructed from Flexible Bis(benzimidazole) and Carboxylates Ligands. Zeitschrift für anorganische und allgemeine Chemie, 2015, 641, (5), 903–910. doi: 10.1002/zaac.201400597 IF 1.179

Tags:

 
20160404-04_crystengcomm 13 February 2015 
New knowledge and tools for crystal design: local coordination versus overall network topology and much more.

Eugeny V. Alexandrov, Alexander P. Shevchenko, Abdullah A. Asiri and Vladislav A. Blatov.New knowledge and tools for crystal design: local coordination versus overall network topology and much more. CrystEngComm, 2015, 17 (15), 2913-2924. doi: 10.1039/C4CE02418D IF 3.382

Tags: , , , ,

 
no spine minimum. half size. Editor: Tamara Hanna JEM: Esther RTP: Bryan Nolte 10 February 2015 
Vacancy Ordering as a Driving Factor for Structural Changes in Ternary Germanides: The New R2Zn1–xGe6 Series of Polar Intermetallics (R = Rare-Earth Metal).

Pavlo Solokha, Serena De Negri, Davide M. Proserpio, Vladislav A. Blatov, and Adriana Saccone. Vacancy Ordering as a Driving Factor for Structural Changes in Ternary Germanides: The New R2Zn1–xGe6 Series of Polar Intermetallics (R = Rare-Earth Metal). Inorganic Chemistry, 2015, 54 (5), 2411–2424. doi: 10.1021/ic5030313 IF 4.700

Tags: , ,