Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Ignat Harczuk"'
Publikováno v:
Physical chemistry chemical physics : PCCP. 21(5)
We review recent work on property decomposition techniques using quantum chemical methods and discuss some topical applications in terms of quantum mechanics-molecular mechanics calculations and the constructing of properties of large molecules and c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8db19c7e792ec78d31440727c0a119e6
https://pubmed.ncbi.nlm.nih.gov/30663732
https://pubmed.ncbi.nlm.nih.gov/30663732
Publikováno v:
The Journal of Physical Chemistry B. 120:4296-4301
Rayleigh scattering of naturally polarized light was studied for systems with atmospheric relevance representing growing water clusters with adsorbed cis-pinonic acid. The scattering intensity was computed from the static and dynamical polarizabiliti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9b075db143c8545fab67835cdc56c81
https://doi.org/10.1021/acs.jpcb.6b02278
https://doi.org/10.1021/acs.jpcb.6b02278
Publikováno v:
Physical Chemistry Chemical Physics. 18:8710-8722
We propose and evaluate algorithms for the calculation of molecular polarizabilities and hyperpolarizabilities of extended chemical systems. These algorithms are generalizations of the Silberstein-Applequist procedure involving interacting induced cl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c802ef3059a0dfd14dd8239b3b44398
https://doi.org/10.1039/c5cp06688c
https://doi.org/10.1039/c5cp06688c
Publikováno v:
Physical Chemistry Chemical Physics. 17:7800-7812
We outline the construction of frequency-dependent polarizable force fields. The force fields are derived from analytic response theory for different frequencies using a generalization of the LoProp algorithm giving a decomposition of a molecular dyn
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::326b9ed9f720bf6168f342dde2b384e6
https://doi.org/10.1039/c4cp05411c
https://doi.org/10.1039/c4cp05411c
Publikováno v:
Harczuk, I, Nagy, B, Jensen, F, Vahtras, O & Ågren, H 2017, ' Local decomposition of imaginary polarizabilities and dispersion coefficients ', Physical Chemistry Chemical Physics, vol. 19, no. 30, pp. 20241-20250 . https://doi.org/10.1039/c7cp02399e
We present a new way to compute the two-body contribution to the dispersion energy using ab initio theory. By combining the complex polarization propagator method and the LoProp transformation, local contributions to the Casimir-Polder interaction is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d533bb5bcd3515244f3cebf9598fb48d
https://pure.au.dk/portal/da/publications/local-decomposition-of-imaginary-polarizabilities-and-dispersion-coefficients(d1d69d19-2d03-459c-9678-c7c31aaaab3c).html
https://pure.au.dk/portal/da/publications/local-decomposition-of-imaginary-polarizabilities-and-dispersion-coefficients(d1d69d19-2d03-459c-9678-c7c31aaaab3c).html
In this work, we apply quantum mechanics/molecular mechanics (QM/MM) approach to predict core-electron binding energies and chemical shifts of polymers, obtainable via X-ray photoelectron spectroscopy (XPS), using polymethyl methacrylate as a demonst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a087266bc1f7e4f95ca7d65abf4c59ca
http://urn.fi/urn:nbn:fi-fe201706127119
http://urn.fi/urn:nbn:fi-fe201706127119
Publikováno v:
Journal of Chemical Theory and Computation. 10:3492-3502
The aim of this study is to identify the responsible molecular forms for the pH dependent optical properties of the deGFP1 green fluorescent protein mutant. We have carried out static and dynamic type calculations for all four protonation states of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::41ef6bc4d19e0ebbe0bd866a22d6c8f2
https://doi.org/10.1021/ct5001318
https://doi.org/10.1021/ct5001318
Publikováno v:
The journal of physical chemistry letters. 7(11)
The application of localized hyperpolarizabilities to predict a total protein hyperpolarizability is presented for the first time, using rat-tail collagen as a demonstration example. We employ a model comprising the quadratic Applequist point-dipole
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a226c818e6b925977aa055cba907937d
https://pubmed.ncbi.nlm.nih.gov/27203480
https://pubmed.ncbi.nlm.nih.gov/27203480