Zobrazeno 1 - 10
of 123
pro vyhledávání: '"Olav Vahtras"'
Autor:
Mikael Scott, Manuel Brand, Patrick Norman, Zilvinas Rinkevicius, Olav Vahtras, Karan Ahmadzadeh, Xin Li
Within the self-consistent field approximation, computationally tractable expressions for the isotropic second-order hyperpolarizability have been derived and implemented for the calculation of two-photon absorption cross sections. The novel tensor a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be3339dc3bbd2d590b8cd779923ee7d3
https://vb.ktu.edu/KTU:ELABAPDB81386022&prefLang=en_US
https://vb.ktu.edu/KTU:ELABAPDB81386022&prefLang=en_US
Autor:
Zilvinas Rinkevicius, Erik Rosendahl Kjellgren, Nanna Holmgaard List, Erik D. Hedegård, Magnus Ringholm, Simen Reine, Stephan P. A. Sauer, Hans Jørgen Aa. Jensen, Janusz Cukras, Sonia Coriani, Kenneth Ruud, Kurt V. Mikkelsen, Olav Vahtras, Bruno Nunes Cabral Tenorio, Xin Li, Karen Oda Hjorth Minde Dundas, Thomas Bondo Pedersen, Peter Reinholdt, Patrick Norman, Radovan Bast, Trygve Helgaker, Jógvan Magnus Haugaard Olsen, Rasmus Faber, Jacob Kongsted, Roberto Di Remigio
Publikováno v:
Olsen, J M H, Reine, S, Vahtras, O, Kjellgren, E, Reinholdt, P, Hjorth Dundas, K O, Li, X, Cukras, J, Ringholm, M, Hedegård, E D, Di Remigio, R, List, N H, Faber, R, Cabral Tenorio, B N, Bast, R, Pedersen, T B, Rinkevicius, Z, Sauer, S P A, Mikkelsen, K V, Kongsted, J, Coriani, S, Ruud, K, Helgaker, T, Jensen, H J A & Norman, P 2020, ' Dalton Project : A Python platform for molecular-and electronic-structure simulations of complex systems ', The Journal of Chemical Physics, vol. 152, no. 21, 214115 . https://doi.org/10.1063/1.5144298
The Journal of Chemical Physics
Olsen, J M H, Reine, S, Vahtras, O, Kjellgren, E, Reinholdt, P, Dundas, K O H, Li, X, Cukras, J, Ringholm, M, Hedegård, E D, Di Remigio, R, List, N H, Faber, R, Tenorio, B N C, Bast, R, Pedersen, T B, Rinkevicius, Z, Sauer, S P A, Mikkelsen, K V, Kongsted, J, Coriani, S, Ruud, K, Helgaker, T, Jensen, H J A & Norman, P 2020, ' Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems ', Journal of Chemical Physics, vol. 152, 214115 . https://doi.org/10.1063/1.5144298
The Journal of Chemical Physics
Olsen, J M H, Reine, S, Vahtras, O, Kjellgren, E, Reinholdt, P, Dundas, K O H, Li, X, Cukras, J, Ringholm, M, Hedegård, E D, Di Remigio, R, List, N H, Faber, R, Tenorio, B N C, Bast, R, Pedersen, T B, Rinkevicius, Z, Sauer, S P A, Mikkelsen, K V, Kongsted, J, Coriani, S, Ruud, K, Helgaker, T, Jensen, H J A & Norman, P 2020, ' Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems ', Journal of Chemical Physics, vol. 152, 214115 . https://doi.org/10.1063/1.5144298
The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3aae7ff72814579b7985e8d30fdd2a2f
http://hdl.handle.net/10852/78360
http://hdl.handle.net/10852/78360
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
Publikováno v:
Nørby, M S, Vahtras, O, Norman, P & Kongsted, J 2017, ' Assessing frequency-dependent site polarisabilities in linear response polarisable embedding ', Molecular Physics, vol. 115, no. 1-2, pp. 39-47 . https://doi.org/10.1080/00268976.2016.1177667
In this paper, we discuss the impact of using a frequency-dependent embedding potential in quantum chemical embedding calculations of response properties. We show that the introduction of a frequency-dependent embedding potential leads to further mod
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
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
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
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