Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Dennis M. Elking"'
Publikováno v:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 72:488-501
A non-polarizable force field based on atomic multipoles fit to reproduce experimental crystal properties andab initiogas-phase dimers is described. The Ewald method is used to calculate both long-range electrostatic and 1/r6dispersion energies of cr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db8b41d3aba3532a5204391d61285f16
https://doi.org/10.1107/s2052520616010118
https://doi.org/10.1107/s2052520616010118
Autor:
Dennis M. Elking
Publikováno v:
Journal of Computational Chemistry. 37:2067-2080
New equations for torque and atomic force are derived for use in flexible molecule force fields with atomic multipoles. The expressions are based on Cartesian tensors with arbitrary multipole rank. The standard method for rotating Cartesian tensor mu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::37252f74072913bff858a6e3f5796a28
https://doi.org/10.1002/jcc.24427
https://doi.org/10.1002/jcc.24427
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
Autor:
Dennis M, Elking
Publikováno v:
Journal of computational chemistry. 37(22)
New equations for torque and atomic force are derived for use in flexible molecule force fields with atomic multipoles. The expressions are based on Cartesian tensors with arbitrary multipole rank. The standard method for rotating Cartesian tensor mu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::a4b5ac7f5cfa70d30b2a195cf4962585
https://pubmed.ncbi.nlm.nih.gov/27349179
https://pubmed.ncbi.nlm.nih.gov/27349179
Publikováno v:
Journal of Computational Chemistry. 31:2702-2713
In standard treatments of atomic multipole models, interaction energies, total molecular forces, and total molecular torques are given for multipolar interactions between rigid molecules. However, if the molecules are assumed to be flexible, two addi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7fb1315d626517d1b7cac0892febfce2
https://doi.org/10.1002/jcc.21563
https://doi.org/10.1002/jcc.21563
Autor:
Dennis M. Elking, G. Andrés Cisneros, Jean-Philip Piquemal, Lee G. Pedersen, Thomas A. Darden
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2009, 6 (1), pp.190-202. ⟨10.1021/ct900348b⟩
Journal of Chemical Theory and Computation, 2009, 6 (1), pp.190-202. ⟨10.1021/ct900348b⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2009, 6 (1), pp.190-202. ⟨10.1021/ct900348b⟩
Journal of Chemical Theory and Computation, 2009, 6 (1), pp.190-202. ⟨10.1021/ct900348b⟩
An electrostatic model based on charge density is proposed as a model for future force fields. The model is composed of a nucleus and a single Slater-type contracted Gaussian multipole charge density on each atom. The Gaussian multipoles are fit to t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f92cc89d502bbca04ef6229c9d94ce9
https://doi.org/10.1021/ct900348b
https://doi.org/10.1021/ct900348b
An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::56c3407fab75e0f9755c973c85198e71
A finite field method for calculating spherical tensor molecular polarizability tensors αlm;l′m′ = ∂Δlm/∂ϕl′m′* by numerical derivatives of induced molecular multipole Δlm with respect to gradients of electrostatic potential ϕl′m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4075ccd31b07456bae4cfa3159f35ac1
https://europepmc.org/articles/PMC3183309/
https://europepmc.org/articles/PMC3183309/
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, 2007, 111 (47), pp.12049-12056. ⟨10.1021/jp074817r⟩
Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (47), pp.12049-12056. ⟨10.1021/jp074817r⟩
Journal of Physical Chemistry A, 2007, 111 (47), pp.12049-12056. ⟨10.1021/jp074817r⟩
Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (47), pp.12049-12056. ⟨10.1021/jp074817r⟩
A procedure is presented to fit gridded molecular properties to auxiliary basis sets (ABSs) of Hermite Gaussians, analogous to the density fitting (DF) method (Dunlap; et al. J. Chem. Phys. 1979, 71, 4993). In this procedure, the ab initio calculated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eeff0916ee87affa5ca3a42f0438d662
https://hal.science/hal-02126812
https://hal.science/hal-02126812
Publikováno v:
Journal of computational chemistry. 28(7)
A new induced dipole polarization model based on interacting Gaussian charge densities is presented. In contrast to the original induced point dipole model, the Gaussian polarization model is capable of finite interactions at short distances. Aspects
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f1e58a2a6da9467d764d1562a7ec235
https://pubmed.ncbi.nlm.nih.gov/17299773
https://pubmed.ncbi.nlm.nih.gov/17299773