Zobrazeno 1 - 10
of 57
pro vyhledávání: '"Brakestad A"'
Autor:
Brakestad, Anders, Jensen, Stig Rune, Tantardini, Christian, Pitteloud, Quentin, Wind, Peter, Uzulis, Janis, Gulans, Andris, Hopmann, Kathrin Helen, Frediani, Luca
Publikováno v:
J. Chem. Theory Comput. 20, 2, 728 (2024)
The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic effect are strongest in the nuclear region, where the description of ele
Externí odkaz:
http://arxiv.org/abs/2310.02149
Autor:
Wind, Peter, Bjørgve, Magnar, Brakestad, Anders, S., Gabriel A. Gerez, Jensen, Stig Rune, Eikås, Roberto Di Remigio, Frediani, Luca
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more than a thousa
Externí odkaz:
http://arxiv.org/abs/2210.01011
Chemiluminescence in 1,2-dioxetane occurs through a thermally activated decomposition reaction into two formaldehyde molecules. Both ground-state and nonadiabatic dynamics (including singlet excited states) of the decomposition reaction have been sim
Externí odkaz:
http://arxiv.org/abs/1705.02852
Akademický článek
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Autor:
Peter Wind, Magnar Bjørgve, Anders Brakestad, Gabriel A. Gerez S., Stig Rune Jensen, Roberto Di Remigio Eikås, Luca Frediani
Publikováno v:
Journal of Chemical Theory and Computation. 19:137-146
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more than a thousa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9889cf4b36512ab3eb933e853f42c977
https://doi.org/10.1021/acs.jctc.2c00982
https://doi.org/10.1021/acs.jctc.2c00982
Publikováno v:
Journal of Chemical Physics; 6/7/2021, Vol. 154 Issue 21, p1-15, 15p
Akademický článek
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Autor:
Peter Wind, Luca Frediani, Kathrin H. Hopmann, Luigi Genovese, Anders Brakestad, Marco D'Alessandro, Stig Rune Jensen
Publikováno v:
Journal of Chemical Theory and Computation
Benchmarking molecular properties with Gaussian-type orbital (GTO) basis sets can be challenging, because one has to assume that the computed property is at the complete basis set (CBS) limit, without a robust measure of the error. Multiwavelet (MW)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ff37036c6eb5178dc84d44b42136d5d
https://doi.org/10.1021/acs.jctc.0c00128
https://doi.org/10.1021/acs.jctc.0c00128