Zobrazeno 1 - 10
of 134
pro vyhledávání: '"Péter G. Szalay"'
Publikováno v:
Journal of Chemical Theory and Computation. 18:6794-6801
The CC2 and ADC(2) wave function models and their spin-component scaled modifications are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs). The ionic solutions are obtained as electronic excitations in the c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::445b875713054214f4c8a285dfaff5a3
https://doi.org/10.1021/acs.jctc.2c00624
https://doi.org/10.1021/acs.jctc.2c00624
Publikováno v:
The Journal of Physical Chemistry A. 126:6548-6557
The performance of multilevel quantum chemical approaches, which utilize an atom-based system partitioning scheme to model various electronic excited states, is studied. The considered techniques include the mechanical-embedding (ME) of "our own N-la
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46380571d25e7ea2f159f9e811eab1c4
https://doi.org/10.1021/acs.jpca.2c05013
https://doi.org/10.1021/acs.jpca.2c05013
While Coupled-Cluster methods have been proven to provide an accurate description of excited electronic states, the scaling of the computational costs with the system size limits the degree for which these methods can be applied. In this work differe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd5785e4d505e9d3673e0d4f32d83226
https://doi.org/10.26434/chemrxiv-2023-6bdkz-v3
https://doi.org/10.26434/chemrxiv-2023-6bdkz-v3
An alternative approach for obtaining accurate vertical ionization potentials (VIPs) and electron affinities (VEAs) via coupled-cluster excitation energy calculations is proposed. The concept allows a coherent handling of all ionic states, including
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b76f5c734a9eeaead775eab2211dcdfb
https://doi.org/10.26434/chemrxiv-2022-v11gc
https://doi.org/10.26434/chemrxiv-2022-v11gc
Publikováno v:
Journal of Chemical Theory and Computation. 17:439-449
The molecular level understanding of electronic transport properties depends on the reliable theoretical description of charge-transfer (CT)-type electronic states. In this paper, the performance of spin-component-scaled variants of the popular CC2 a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a7210cb3a6d9ed61d003f31846e710ea
https://doi.org/10.1021/acs.jctc.0c01146
https://doi.org/10.1021/acs.jctc.0c01146
Autor:
Marcel Nooijen, Balázs Kozma, Baptiste Francis Francois Demoulin, Róbert Izsák, Péter G. Szalay, Attila Tajti
Publikováno v:
Journal of Chemical Theory and Computation
The numerous existing publications on benchmarking quantum chemistry methods for excited states rarely include Charge Transfer (CT) states, although many interesting phenomena in, e.g., biochemistry and material physics involve the transfer of electr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b79c31ba4762085e37bf2c9c43cd9277
https://doi.org/10.1021/acs.jctc.0c00154
https://doi.org/10.1021/acs.jctc.0c00154
Publikováno v:
Physical Chemistry Chemical Physics. 22:24257-24269
Mass-dependent diagonal Born–Oppenheimer corrections (DBOCs) to the ab initio electronic ground state potential energy surface for the main 16O3 isotopologue and for homogeneous isotopic substitutions 17O3 and 18O3 of the ozone molecule are reporte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08fac099056e47d158ecfb8cfefedd9e
https://doi.org/10.1039/d0cp02457k
https://doi.org/10.1039/d0cp02457k
The ground state intermolecular potential of bimolecular complexes of N-heterocycles is analyzed for the impact of individual terms in the interaction energy as provided by various, conceptually different theories. Novel combinations with several for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1755abf597522dc326a1c305e401f9a6
https://doi.org/10.26434/chemrxiv-2021-gv8xk-v2
https://doi.org/10.26434/chemrxiv-2021-gv8xk-v2
Publikováno v:
Molecular Physics. 119
The overriding theme of John Stanton's prestigious career has been the close collaboration between experiment and theory. This theme began early in John's academic training as a Ph.D. student in th...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f1ada27ff7b24d838f82c8c45b9871d7
https://doi.org/10.1080/00268976.2021.2003966
https://doi.org/10.1080/00268976.2021.2003966
Publikováno v:
Molecular Physics. 119
The electron transport through the single-molecule junction of benzene-1,4-diamine (BDA) is modelled using ab initio quantum-classical molecular dynamics of electron attached states. Observations on the nature of the process are made by time-resolved
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7f6860637cde6106cf79919d63cd04f
https://doi.org/10.1080/00268976.2021.1999518
https://doi.org/10.1080/00268976.2021.1999518