Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Polarizable Density Embedding"'
Publikováno v:
PCCP. Physical chemistry chemical physics
20 (2018): 3831–3840. doi:10.1039/C7CP07421B
info:cnr-pdr/source/autori:T. Fahleson, J. M. H. Olsen, P. Norman and A. Rizzo/titolo:A QM%2FMM and QM%2FQM%2FMM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile/doi:10.1039%2FC7CP07421B/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2018/pagina_da:3831/pagina_a:3840/intervallo_pagine:3831–3840/volume:20
Fahleson, T, Olsen, J M H, Norman, P & Rizzo, A 2018, ' A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile ', Physical chemistry chemical physics : PCCP, vol. 20, no. 5, pp. 3831-3840 . https://doi.org/10.1039/c7cp07421b
20 (2018): 3831–3840. doi:10.1039/C7CP07421B
info:cnr-pdr/source/autori:T. Fahleson, J. M. H. Olsen, P. Norman and A. Rizzo/titolo:A QM%2FMM and QM%2FQM%2FMM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile/doi:10.1039%2FC7CP07421B/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2018/pagina_da:3831/pagina_a:3840/intervallo_pagine:3831–3840/volume:20
Fahleson, T, Olsen, J M H, Norman, P & Rizzo, A 2018, ' A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile ', Physical chemistry chemical physics : PCCP, vol. 20, no. 5, pp. 3831-3840 . https://doi.org/10.1039/c7cp07421b
QM/MM and QM/QM/MM protocols are applied to the ab initio study of the three linear birefringences Kerr, Cotton-Mouton, and Jones, as shown by acetonitrile in the gas and pure liquid phases. The relevant first-order properties as well as linear, quad
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4fd8ca283ed22d56ac955c4c873cafe9
https://doi.org/10.1039/c7cp07421b
https://doi.org/10.1039/c7cp07421b
Publikováno v:
Hrsak, D, Olsen, J M H & Kongsted, J 2017, ' Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model ', Journal of Computational Chemistry, vol. 38, no. 24, pp. 2108-2117 . https://doi.org/10.1002/jcc.24859
Embedding techniques in combination with response theory represent a successful approach to calculate molecular properties and excited states in large molecular systems such as solutions and proteins. Recently, the polarizable embedding model has bee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3dc098aadc90ba37b648f88859243d2
https://pubmed.ncbi.nlm.nih.gov/28643344
https://pubmed.ncbi.nlm.nih.gov/28643344
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