Publications de Kuleshova au CRS4

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Publications en 2013

Peer-reviewed publications in international events

[4-HK13]

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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

Temperature and pressure in computational crystallography: a case study of ice

Detlef W.M. Hofmann, Marco Cogoni, Liudmila Kuleshova, Bruno D'Aguanno

Acta Crystallographica Section A pages s74--s75 vol. A66 - 2010

[2-HKD10]

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]

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]

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]

Data mining in crystallography

Detlef W.M. Hofmann, Liudmila Kuleshova

Springer Verlag, chap. Preface, pages ix--xii Structure and Bonding Heidelberg vol. 134 inbook - 2009

[1-HK09]

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]

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]

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]

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]

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

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