CRS4

Publications de Kuleshova au CRS4


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45 publications Download the selection

Publications en 2024
Peer-reviewed publications in International Journals
[2-HHK24] [Add to your selection]
The seventh blind test of crystal structure prediction: structure generation methods
L.M. Hunnisett, Detlef W.M. Hofmann, Liudmila Kuleshova, Luca Pilia, et al.
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials International Union of Crystallography vol. 80 - 2024  doi: 10.1107/S2052520624007492
 
Publications en 2023
Peer-reviewed publications in International Journals
[2-HK23] [Add to your selection]
A general force field by machine learning on experimental crystal structures. Calculations of intermolecular Gibbs energy with FlexCryst
Detlef W.M. Hofmann, Liudmila Kuleshova
Acta Crystallographica Section A International Union of Crystallography pages 132-144 vol. A79 - 2023
issn: 2053-2733  doi: 10.1107/S2053273323000268
 
Publications en 2022
Books and Book Chapters
[1-HK22] [Add to your selection]
Data mining. I. Machine learning in crystallography
Detlef W.M. Hofmann, Liudmila Kuleshova
International Tables for Crystallography (2021). Vol. C, International Union of Crystallography - 2022
 
Publications en 2021
Peer-reviewed publications in International Journals
[2-HK21] [Add to your selection]
Lattice Energies of all known Crystal Structures
Detlef W.M. Hofmann, Liudmila Kuleshova
Zeitschrift fuer Kristallographie Walter de Gruyter GmbH, Berlin/Boston pages 50 vol. 41 - 2021
issn: 0930-486X
isbn: 978-3-11-074007-3
Peer-reviewed publications in international events
[4-HK21] [Add to your selection]
Machine Learning on Experimental Crystal Structures to parameterize Models of the Gibbs Energy in Computational Crystallography
Detlef W.M. Hofmann, Liudmila Kuleshova
Twenty-Fifth Congress and General Assembly of the International Union of Crystallography International Union of Crystallography - 2021
 
Publications en 2020
Books and Book Chapters
[1-HK20] [Add to your selection]
International Tables for Crystallography, Volume C: Mathematical, physical and chemical tables
Detlef W.M. Hofmann, Liudmila Kuleshova
Wiley, chap. data mining and machine learning in crystallography., pages accepted International Tables for Crystallography - 2020
Peer-reviewed publications in International Journals
[2-HK20] [Add to your selection]
Crystal Structure Engineering with FlexCryst by Visualization of the Intermolecular Interactions
Detlef W.M. Hofmann, Liudmila Kuleshova
Zeitschrift fuer Kristallographie vol. 40, Supplement - 2020
Peer-reviewed publications in international events
[4-HK20] [Add to your selection]
Crystal Structure Engineering with FlexCryst by Visualization of the Intermolecular Interactions
Detlef W.M. Hofmann, Liudmila Kuleshova
Annual Meeting of the German Crystallographic Society (DGK) De Gruyter - 2020  doi: doi.org/10.1515/9783110740172
 
Publications en 2019
Peer-reviewed publications in international events
[4-KH19] [Add to your selection]
Data Mining Force Field: Crystal Properties Estimation and Screening for Polymorphs, Cocrystals and Salts
Liudmila Kuleshova, Detlef W.M. Hofmann
DGK 27th Annual Meeting of the German Crystallographic Society - 2019
 
Publications en 2018
Peer-reviewed publications in International Journals
[2-HK18] [Add to your selection]
Phase diagram prediction by data mining via temperature-dependent force fields
Detlef W.M. Hofmann, Liudmila Kuleshova
Acta Crystallographica Section A International Union of Crystallography pages E120--E121 vol. 74 - 2018
[2-HK18] [Add to your selection]
Empirical Temperature-dependent Intermolecular Potentials Determined by Data Mining from Crystal Data
Detlef W.M. Hofmann, Liudmila Kuleshova
Chemical Physics Letters Elsvier pages 115--224 vol. 699 - may 2018  doi: 10.1016/j.cplett.2018.03.053
Peer-reviewed publications in international events
[4-HK18] [Add to your selection]
Phase Diagram Prediction by Data Mining via temperature-dependent Force Fields
Detlef W.M. Hofmann, Liudmila Kuleshova
31th European Crystallographic Meeting - 2018
 
Publications en 2017
Peer-reviewed publications in international events
[4-KH17] [Add to your selection]
Virtual Cocrystals screening with Data Mining Force Field
Liudmila Kuleshova, Detlef W.M. Hofmann
53rd Symposium on Theoretical Chemistry 2017: Arbeitsgemeinschaft Theoretische Chemie (AGTC) - august 2017
 
Publications en 2016
Peer-reviewed publications in International Journals
[2-RCA16] [Add to your selection]
Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods
Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman, Detlef W.M. Hofmann, Liudmila Kuleshova, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials International Union of Crystallography pages 439--459 vol. 72 num. 4 - 2016  doi: 10.1107/S2052520616007447
 
Publications en 2015
Peer-reviewed publications in International Journals
[2- JK15] [Add to your selection]
Cocrystals of Pentoxifylline: in silico and experimental screening
Dmitrijs Stepanovs, Mara Jure, Liudmila Kuleshova, Detlef W.M. Hofmann, Anatolij Mishnev
Crystal Growth & Design American Chemical Society pages 3652--3660 vol. 15 num. 8 - june 2015  doi: 10.1021/acs.cgd.5b00185
Peer-reviewed publications in international events
[4-KH15] [Add to your selection]
Driving forces of co-crystallization – “in silico” vs experimental screening
Liudmila Kuleshova, Detlef W.M. Hofmann
23rd Annual Conference of the German Crystallographic Society (DGK) - 2015
[4-KH15] [Add to your selection]
Driving forces of co-crystallization: “in silico” vs experimental screening
Liudmila Kuleshova, Detlef W.M. Hofmann
Theobio2015, 7th International Theoretical Biophysics Symposium, Cagliari, June 8-12 - 2015
[4-HKB15] [Add to your selection]
6th Blind Test of Crystal Structure Prediction
Detlef W.M. Hofmann, Liudmila Kuleshova, Adrian D. Boese
Crystallographic Data Centre of Cambridge - november 2015
 
Publications en 2014
Peer-reviewed publications in International Journals
[2-HK14] [Add to your selection]
Are crystal phase diagrams predictable with Force Field? Case of Benzene polymorphs
Detlef W.M. Hofmann, Liudmila Kuleshova
Crystal Growth and Design pubs.ACS pages 3929--3934 vol. 14 num. 4 - july 2014  doi: 10.1021/cg500511p
 
Publications en 2013
Books and Book Chapters
[1-HKF13] [Add to your selection]
INTERMOLECULAR INTERACTIONS IN CRYSTALS: VIA EXPERIMENT AND THEORY TO INDUSTRIAL APPLICATION. INTERNATIONAL CONFERENCE [Download PDF version]
Detlef W.M. Hofmann, Liudmila Kuleshova, Emanuela Falqui
Building 1, Science and Technology Park Polaris - Piscina Manna, 09010 Pula (CA) - ITALY - april 2013
Peer-reviewed publications in International Journals
[2-KHB13] [Add to your selection]
Lattice Energy Calculation - A Quick Tool for Screening of Cocrystals and Estimation of Relative Solubility. Case of Flavonoids
Liudmila Kuleshova, Detlef W.M. Hofmann, Roland Boese
Chemical Physics Letters Elsevier pages 26--32 vol. 564 num. 28.03.13 - march 2013  doi: 10.1016/j.cplett.2013.02.008
Peer-reviewed publications in international events
[4-HK13] [Add to your selection]
Solubility Prediction by Crystal Structure Prediction with Force Fields obtained by Data Mining
Detlef W.M. Hofmann, Liudmila Kuleshova
22nd Annual Conference of the German Crystallographic Society (DGK) 2014 - 2013
[4-KH13] [Add to your selection]
Lattice energy calculation - a quick tool for screening of stability and relative solubility of cocrystals.
Liudmila Kuleshova, Detlef W.M. Hofmann
21st Annual Conference of the German Crystallographic Society (DGK) - 2013
[4-KUL13] [Add to your selection]
Energy calculation – the quick tool for screening of relative stability and solubility of cocrystals
Liudmila Kuleshova
Intermolecular Interactions in Crystals - 2013
 
Publications en 2012
Books and Book Chapters
[1-HK12] [Add to your selection]
Data Mining in Crystallography
Detlef W.M. Hofmann, Liudmila Kuleshova
Springer Verlag Structure and Bonding Heidelberg vol. 134 - 2012
isbn: 978-3-642-26161-9
Peer-reviewed publications in international events
[4-HHK12] [Add to your selection]
Fast estimation of the free energy of synthons by data mining
Detlef W.M. Hofmann, Franziska Hofmann, Liudmila Kuleshova
International Symposium 'Small Molecules in Interactions' Ruhr-University Bochum - march 2012
[4-KH12] [Add to your selection]
Crystal Structure Prediction as a Tool for Crystal Engineering of Cocrystals
Liudmila Kuleshova, Detlef W.M. Hofmann
Interantaionl Symposium 'Small Molecules in Interactions' Ruhr-University Bochum - march 2012
 
Publications en 2011
Peer-reviewed publications in International Journals
[2-HKS11] [Add to your selection]
Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test
Detlef W.M. Hofmann, Liudmila Kuleshova, Harold A. Scheraga, Graeme M. Day, David A. Bradwell, Bouke P. Van Eijck, Franziska Hofmann, Marcus A. Neumann, Jacco Van De Streek, Sarah L. Price, Elisabetta Venuti, Julio C. Facelli, Yelena A. Arnautova, Stephan X. M. Boerrigter, Panagiotis G. Karamertzanis, Frank J. J. Leusen
Acta Crystallographica Section B International Union of Crystallography pages 535–551 vol. 67 - 2011
issn: 0108-7681  doi: 10.1107/S0108768111042868
[2-CDK11] [Add to your selection]
A powerful computational crystallography method to study ice polymorphism
Marco Cogoni, Bruno D'Aguanno, Liudmila Kuleshova, Detlef W.M. Hofmann
J. Chem. Phys. pages 204506 (1--10) vol. 134 - january 2011  doi: 10.1063/1.3593200
Peer-reviewed publications in international events
[4-HKH11] [Add to your selection]
Data Base driven Crystal Structure Prediction with fine-tuned Force Fields
Detlef W.M. Hofmann, Liudmila Kuleshova, Franziska Hofmann
Joint Meeting DGK, DMG, ÖMG 'Crystals, Minerals and Materials' (Salzburg, Austria 2011) Oldenbourg Verlag Annual Conference Series pages 16 DGK, DMG, ÖMG - 2011
[4-KH11] [Add to your selection]
Crystal structure prediction as tool for crystal engineering of co-crystals. The prediction of free lattice energies and its effect on thermodynamic properties, e.g. solubility
Liudmila Kuleshova, Detlef W.M. Hofmann
Joint Meeting DGK, DMG, ÖMG 'Crystals, Minerals and Materials' (Salzburg, Austria 2011) Oldenbourg Verlag Annual Conference Series pages 15 DGK, DMG, ÖMG - 2011
 
Publications en 2010
Peer-reviewed publications in International Journals
[2-HCK10] [Add to your selection]
Temperature and pressure in computational crystallography: a case study of ice [Download PDF version]
Detlef W.M. Hofmann, Marco Cogoni, Liudmila Kuleshova, Bruno D'Aguanno
Acta Crystallographica Section A pages s74--s75 vol. A66 - 2010
[2-HKD10] [Add to your selection]
Theoretical simulations of proton conductivity: basic principles of the proton conductor
Detlef W.M. Hofmann, Liudmila Kuleshova, Bruno D'Aguanno
J. Power Sources pages 7743--7750 vol. 195 - 2010
Peer-reviewed publications in international events
[4-HKC10] [Add to your selection]
Temperature and pressure in computational crystallography: a case study of ice
Detlef W.M. Hofmann, Liudmila Kuleshova, Marco Cogoni, Bruno D'Aguanno
26 th European C rystallographic Meeting International Union of Crystallography - 2010
Contractual reports
[7-HKD10] [Add to your selection]
Theoretical simulations of proton conductivity: basic priciples of the proton conductor
Detlef W.M. Hofmann, Liudmila Kuleshova, Bruno D'Aguanno
CRS4, Center for Advanced Studies, Research and Development in Sardinia Cagliari, Italy num. 10/88 techreport - august 2010
 
Publications en 2009
Books and Book Chapters
[1-HK09] [Add to your selection]
Data mining in crystallography [Download PDF version]
Detlef W.M. Hofmann, Liudmila Kuleshova
Springer Verlag, chap. Preface, pages ix--xii Structure and Bonding Heidelberg vol. 134 inbook - 2009
[1-HK09] [Add to your selection]
Data mining in crystallography
Detlef W.M. Hofmann, Liudmila Kuleshova
Springer Verlag Structure and Bonding Heidelberg vol. 134 - 2009
isbn: 978-3-642-04758-9
[1-HK09] [Add to your selection]
Data mining in crystallography
Detlef W.M. Hofmann, Liudmila Kuleshova
Springer Verlag Structure and Bonding Heidelberg vol. 134 - 2009
isbn: 978-3-642-04759-6
[1-DHK09] [Add to your selection]
Encyclopedia of electrochemical power sources
Bruno D'Aguanno, Detlef W.M. Hofmann, Liudmila Kuleshova, Lorenzo Pisani
Elsevier, chap. Basics: Modeling of Membranes, pages vol. 1-5 inbook - 2009
Peer-reviewed publications in International Journals
[2-HKD09] [Add to your selection]
Investigation of water structure in nafion membranes by infrared spectroscopy and molecular dynamics simulation
Detlef W.M. Hofmann, Liudmila Kuleshova, Bruno D'Aguanno, Vito Di Noto, Enrico Negro, Fosca Conti, Michele Vittadello
Journal of Physical Chemistry B pages 632--639 vol. 113 num. 3 - 2009
[2-HKH09] [Add to your selection]
Cluster analysis and completeness of crystal structure generation
Detlef W.M. Hofmann, Liudmila Kuleshova, Franziska Hofmann, Bruno D'Aguanno
Chemical Physics Letters pages 149--155 vol. 475 - 2009
 
Publications en 2008
Peer-reviewed publications in International Journals
[2-PVH08] [Add to your selection]
An analytical model for the conductivity of polymeric sulfonated membranes
Lorenzo Pisani, Maria Valentini, Detlef W.M. Hofmann, Liudmila Kuleshova, Bruno D'Aguanno
Solid State Ionics pages 465--476 vol. 179 - 2008
[2-PVH08] [Add to your selection]
An analytical model for the conductivity of polymeric sulfonated membranes
Lorenzo Pisani, Maria Valentini, Detlef W.M. Hofmann, Liudmila Kuleshova, Bruno D'Aguanno
Solid State Ionics pages 465-476 vol. 179 - 2008
[2-HKD08] [Add to your selection]
Molecular dynamics simulation of hydrated nafion with a reactive force field for water
Detlef W.M. Hofmann, Liudmila Kuleshova, Bruno D'Aguanno
Journal Molecular Modeling pages 225--235 vol. 14 num. 3 - march 2008
 
Publications en 2007
Peer-reviewed publications in International Journals
[2-HKD07] [Add to your selection]
A new reactive potential for the molecular dynamics simulation of liquid water
Detlef W.M. Hofmann, Liudmila Kuleshova, Bruno D'Aguanno
Chemical Physics Letters pages 138--143 vol. 448 num. 1-3 - november 2007

45 publications Download the selection