Zobrazeno 1 - 10
of 84
pro vyhledávání: '"L. N. Kuleshova"'
Autor:
D. W. M. Hofmann, L. N. Kuleshova
Publikováno v:
Chemical Physics Letters. 699:115-124
Modern force fields are accurate enough to describe thermal effects in molecular crystals. Here, we have extended our earlier approach to discrete force fields for various temperatures to a force field with a continuous function. For the parametrisat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ec81ff71b95a0c5b0f54d75b62e8b98a
https://doi.org/10.1016/j.cplett.2018.03.053
https://doi.org/10.1016/j.cplett.2018.03.053
Publikováno v:
Crystal Growth & Design. 15:3652-3660
To obtain new crystal forms with altered physicochemical properties and to get insight into the driving forces guiding cocrystallization, we performed experimental and in silico screening of pentoxifylline with 11 pharmaceutically acceptable organic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f794f656001e950c498eea48f765a67
https://doi.org/10.1021/acs.cgd.5b00185
https://doi.org/10.1021/acs.cgd.5b00185
Autor:
D. W. M. Hofmann, L. N. Kuleshova
Publikováno v:
Crystal Growth & Design. 14:3929-3934
The accurate prediction of the properties of materials under nonstandard or extreme conditions, such as the high pressure of ocean depths and the near-absolute zero (0 K) temperatures of space, has become increasingly important. The ability to predic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0144792e86e2220ae51e1140ba3a3bb1
https://doi.org/10.1021/cg500511p
https://doi.org/10.1021/cg500511p
Autor:
D. W. M. Hofmann, L. N. Kuleshova
Publikováno v:
Acta Crystallographica Section A Foundations and Advances. 74:e120-e121
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1efbd370da75b878f69b22cc06bfe8f0
https://doi.org/10.1107/s2053273318093452
https://doi.org/10.1107/s2053273318093452
Publikováno v:
Chemical Physics Letters. 564:26-32
Cocrystals (or multicomponent crystals) have physico-chemical properties that are different from crystals of pure components. This is significant in drug development, since the desired properties, e.g. solubility, stability and bioavailability, can b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c138908c013591709f9572328fac96e2
https://doi.org/10.1016/j.cplett.2013.02.008
https://doi.org/10.1016/j.cplett.2013.02.008
Autor:
Elia Schneider, Harald Oberhofer, Bouke P. van Eijck, Dennis M. Elking, Rafał Podeszwa, David P. McMahon, Angeles Pulido, Christina-Anna Gatsiou, Daniël T. de Jong, Constantinos C. Pantelides, D. W. M. Hofmann, Luca Iuzzolino, Artem R. Oganov, Chris J. Pickard, Marta B. Ferraro, Jan Gerit Brandenburg, Farren Curtis, Karsten Reuter, René de Gelder, Johannes Hoja, Yanchao Wang, Sharmarke Mohamed, Rona E. Watson, Graeme M. Day, Alston J. Misquitta, Wojciech Jankiewicz, Saswata Bhattacharya, Roberto Car, Richard I. Cooper, Murray G. Read, Marcus A. Neumann, Alexander Dzyabchenko, Katherine Cosburn, Álvaro Vázquez-Mayagoitia, Luca M. Ghiringhelli, Stefan Grimme, Alexandre Tkatchenko, Jian Lv, Jack Yang, Francesca Vacarro, Patrick McCabe, Herma M. Cuppen, L. N. Kuleshova, Joost A. van den Ende, Julio C. Facelli, Yanming Ma, Claire S. Adjiman, Krzysztof Szalewicz, Renu Chadha, Gilles A. de Wijs, Sarah L. Price, Frank J. J. Leusen, Mark E. Tuckerman, Noa Marom, Niek J. J. de Klerk, Manolis Vasileiadis, Richard J. Needs, Shigeaki Obata, Gabriel Ignacio Pagola, J.E. Campbell, Anthony M. Reilly, A. Daniel Boese, Qiang Zhu, Hsin-Yu Ko, Robert A. DiStasio, Rita Bylsma, Leslie Vogt, Hugo Meekes, Xiayue Li, Artëm E. Masunov, Colin R. Groom, John Kendrick, David H. Case, Pawanpreet Singh, Thomas S. Gee, Louise S. Price, Rebecca K. Hylton, Gregory P. Shields, Jason C. Cole, Michael P. Metz, Christoph Schober, Bartomeu Monserrat, Christopher R. Taylor, Hitoshi Goto, Isaac J. Sugden, Jonas Nyman, Peter J. Bygrave, Rui Guo, Albert M. Lund, Laszlo Fusti-Molnar, Sanjaya Lohani, Anita M. Orendt
Publikováno v:
Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, pp. 439-459
Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, 439-459
Acta Crystallographica Section B
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, 439-459
Acta Crystallographica Section B
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0eb079431c87879fc6156350d86a5525
Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test
Autor:
Marcus A. Neumann, Louise S. Price, Marta B. Ferraro, Harold A. Scheraga, Andrei V. Kazantsev, Damián A. Grillo, K. V. Jovan Jose, D. W. M. Hofmann, Julio C. Facelli, John Kendrick, Rumpa Pal, Chris J. Pickard, Graeme M. Day, Alston J. Misquitta, Panagiotis G. Karamertzanis, Aurora J. Cruz-Cabeza, Richard J. Needs, Stephan X. M. Boerrigter, Denis Nikylov, L. N. Kuleshova, Matthew Habgood, Frank J. J. Leusen, Jacco van de Streek, Constantinos C. Pantelides, Ilia K. Zhitkov, Sharmarke Mohamed, Doris E. Braun, David A. Bardwell, Fridolin Hofmann, Andrey V. Maleev, Claire S. Adjiman, Sarah L. Price, Yelena A. Arnautova, Gautam R. Desiraju, Raffaele Guido Della Valle, Tejender S. Thakur, Bouke P. van Eijck, Elisabetta Venuti, Siddharth Tiwari, Ekaterina V. Bartashevich, Anita M. Orendt
Publikováno v:
Acta Crystallographica Section B: Structural Science
Acta Crystallographica. Section B-Structural Science, 67(6), 535-551. International Union of Crystallography
Acta Crystallographica. Section B-Structural Science, 67(6), 535-551. International Union of Crystallography
The results of the fifth blind test of crystal structure prediction, which show important success with more challenging large and flexible molecules, are presented and discussed.
Following on from the success of the previous crystal structure pr
Following on from the success of the previous crystal structure pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de301150299266745cc19dd7c3fc49c8
https://hdl.handle.net/11245/1.430879
https://hdl.handle.net/11245/1.430879
Publikováno v:
Journal of Power Sources. 195:7743-7750
Classical molecular dynamics (MD) simulations of proton conduction have been performed, to get insight into basic principles of potential improvements of proton conductivity in polyelectrolyte membranes. For the simulations the reactive force field f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::047e1cae66c3587c45735f7f545914ec
https://doi.org/10.1016/j.jpowsour.2009.10.019
https://doi.org/10.1016/j.jpowsour.2009.10.019
Publikováno v:
Chemical Physics Letters. 475:149-155
In the present publication an automated computational method for cluster analysis of crystal structures (and/or their powder diagrams) is described. The clustering bases on the similarity index obtained by comparing of powder diagrams. This approach
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::77ef69b7206aeeee2def0e0b17471181
https://doi.org/10.1016/j.cplett.2009.05.036
https://doi.org/10.1016/j.cplett.2009.05.036
Publikováno v:
Solid State Ionics. 179:465-476
In this work, we present a new approach to model the conductivity of polymeric sulfonated membranes. In the first part, we develop a model for the proton conductivity in a bulk acid solution. The model describes the vehicular and structural diffusion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2779427a08e8f8d64c95ef3f5c5f9eb8
https://doi.org/10.1016/j.ssi.2008.03.029
https://doi.org/10.1016/j.ssi.2008.03.029