Zobrazeno 1 - 10
of 39
pro vyhledávání: '"Fabijan Pavošević"'
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-8 (2023)
Abstract Achieving control over chemical reaction’s rate and stereoselectivity realizes one of the Holy Grails in chemistry that can revolutionize chemical and pharmaceutical industries. Strong light-matter interaction in optical or nanoplasmonic c
Externí odkaz:
https://doaj.org/article/0c8a72cc0c24481fba549282412cbf51
Publikováno v:
Nature Communications
Achieving control over chemical reaction’s rate and stereoselectivity realizes one of the Holy Grails in chemistry that can revolutionize chemical and pharmaceutical industries. Strong light-matter interaction in optical or nanoplasmonic cavities m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3c82508849bea9a8b886f8a2584ed2e
https://hdl.handle.net/21.11116/0000-000D-1D9E-221.11116/0000-000D-1D9F-121.11116/0000-000A-DBF0-0
https://hdl.handle.net/21.11116/0000-000D-1D9E-221.11116/0000-000D-1D9F-121.11116/0000-000A-DBF0-0
Publikováno v:
The Journal of Physical Chemistry Letters
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the hardware limitat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::edd211c08293f4ea09fa37cc8df12914
http://arxiv.org/abs/2302.03052
http://arxiv.org/abs/2302.03052
Autor:
Fabijan Pavošević, Johannes Flick
Publikováno v:
The Journal of Physical Chemistry Letters. 12:9100-9107
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential. While trad
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3faae1852d5959090b18c52f14a263d
https://doi.org/10.1021/acs.jpclett.1c02659
https://doi.org/10.1021/acs.jpclett.1c02659
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on larger mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ce38f13a91f5205da79201985424b81
http://arxiv.org/abs/2210.16289
http://arxiv.org/abs/2210.16289
Publikováno v:
Journal of Chemical Theory and Computation. 17:5110-5122
The computational investigation of photochemical processes often entails the calculation of excited-state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons, quantum me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af32d07d7ae1a856eea18c2a76aa3f16
https://doi.org/10.1021/acs.jctc.1c00454
https://doi.org/10.1021/acs.jctc.1c00454
Publikováno v:
The journal of physical chemistry letters. 13(24)
Nuclear quantum effects such as zero-point energy are important in a wide range of chemical and biological processes. The nuclear-electronic orbital (NEO) framework intrinsically includes such effects by treating electrons and specified nuclei quantu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::814a2ac59c2269f01045d70e3aa779d7
https://pubmed.ncbi.nlm.nih.gov/35696537
https://pubmed.ncbi.nlm.nih.gov/35696537
Publikováno v:
Journal of Chemical Theory and Computation. 17:3252-3258
The variational quantum eigensolver (VQE) algorithm combined with the unitary coupled cluster (UCC) ansatz has been developed for the quantum computation of molecular energies and wave functions within the Born-Oppenheimer approximation. Herein, this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de08756756c4843073307c3fd4d9b486
https://doi.org/10.1021/acs.jctc.1c00220
https://doi.org/10.1021/acs.jctc.1c00220
Autor:
Yang Guo, Fabijan Pavošević, Kantharuban Sivalingam, Ute Becker, Edward F. Valeev, Frank Neese
Publikováno v:
The Journal of Chemical Physics. 158:124120
In this work, a linear scaling explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12) is presented. By using the idea of a domain-based local pair natural orbital (DLPNO), computational scaling of the conventional NEVPT2-F12
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1fc22da1f986ed05e822813db79cf30a
https://doi.org/10.1063/5.0144260
https://doi.org/10.1063/5.0144260
Publikováno v:
Journal of the American Chemical Society
Proton transfer is ubiquitous in many fundamental chemical and biological processes, and the ability to modulate and control the proton transfer rate would have a major impact on numerous quantum technological advances. One possibility to modulate th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49dfd9061457283dbc331da22bbd08de
https://hdl.handle.net/21.11116/0000-0009-9651-221.11116/0000-0009-9653-021.11116/0000-000A-2291-B21.11116/0000-000A-2058-F
https://hdl.handle.net/21.11116/0000-0009-9651-221.11116/0000-0009-9653-021.11116/0000-000A-2291-B21.11116/0000-000A-2058-F