Zobrazeno 1 - 10
of 167
pro vyhledávání: '"Jacek Koput"'
Autor:
Jacek Koput
Publikováno v:
Journal of Computational Chemistry. 43:986-993
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::835c5d47174b47a2fffee0a0cc177aec
https://doi.org/10.1002/jcc.26857
https://doi.org/10.1002/jcc.26857
Autor:
Roman I. Ovsyannikov, Vladimir Yu. Makhnev, Nikolai F. Zobov, Jacek Koput, Jonathan Tennyson, Oleg L. Polyansky
Publikováno v:
The Journal of chemical physics. 156(16)
A highly accurate, (HF)2 potential energy surface (PES) is constructed based on ab initio calculations performed at the coupled-cluster single double triple level of theory with an aug-cc-pVQZ-F12 basis set at about 152 000 points. A higher correlati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d91f397098ee6c9df48ab76214cab5c
https://pubmed.ncbi.nlm.nih.gov/35490002
https://pubmed.ncbi.nlm.nih.gov/35490002
Autor:
Katarzyna Krancewicz, Jacek Koput, Gordon L. Hug, Bronisław Marciniak, Katarzyna Malgorzata Taras-Goslinska
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 281:121620
The thio analogues of purine bases have been found to possess notable biological and pharmacological capabilities and have an important role to play as anticancer and immunosuppressive drugs. In this work a new tricyclic analogue of guanosine contain
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::612758295e8a5d6f500a507d2bc38fcb
https://doi.org/10.1016/j.saa.2022.121620
https://doi.org/10.1016/j.saa.2022.121620
Autor:
Jacek Koput
Publikováno v:
Journal of Computational Chemistry. 40:2522-2529
The accurate ground-state potential energy function of aluminum monohydride (AlH) has been determined from ab initio calculations using the multireference averaged coupled-pair functional (MR-ACPF) method in conjunction with the correlation-consisten
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6d258021afe3f7adbc67647d9e0019b
https://doi.org/10.1002/jcc.26026
https://doi.org/10.1002/jcc.26026
Autor:
Jacek Koput
Publikováno v:
Journal of Computational Chemistry. 40:1911-1918
Accurate structure and potential energy surface of germylene, GeH2 , in its ground electronic state X ˜ 1 A1 were determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent basis sets up
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9fec32e576509b3929282b529aef9660
https://doi.org/10.1002/jcc.25848
https://doi.org/10.1002/jcc.25848
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 203:375-382
Spectral and photophysical properties of (−)-cytisine that is used as a smoking cessation aid, and which derivatives are promising tools in a treatment of neurological diseases, were investigated in acetonitrile, non-specifically interacting solven
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e7452003f7ba1e116991a9f5bf548fe5
https://doi.org/10.1016/j.saa.2018.05.080
https://doi.org/10.1016/j.saa.2018.05.080
Autor:
Mariusz Majchrzak, Karolina Rachuta, Jacek Koput, Malgorzata Bayda-Smykaj, Bronislaw Marciniak
Publikováno v:
Journal of Luminescence. 196:57-63
A series of styryl-carbazole derivatives (with and without a silicon atom) were investigated in n-hexane and in acetonitrile in terms of their spectroscopic and photophysical properties. The major question addressed in this work is how the presence o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a88e23da661082a0a2e673fa153f01aa
https://doi.org/10.1016/j.jlumin.2017.12.007
https://doi.org/10.1016/j.jlumin.2017.12.007
Ab initio potential energy surface and vibration-rotation energy levels of germanium dicarbide, GeC2
Autor:
Jacek Koput
Publikováno v:
Journal of Computational Chemistry. 39:1327-1334
The accurate ground-state potential energy surface of germanium dicarbide, GeC2 , has been determined from ab initio calculations using the coupled-cluster approach. The core-electron correlation, higher-order valence-electron correlation, and scalar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::82294a49b779690d39c9a00b40fbe0b1
https://doi.org/10.1002/jcc.25204
https://doi.org/10.1002/jcc.25204
Autor:
Jacek Koput
Publikováno v:
Journal of Molecular Spectroscopy. 342:83-91
The accurate potential energy surface of disilicon carbide, CSi2, in its ground electronic state X ∼ 1 A 1 has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent basis sets
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e3dd589c47082187768de03befd7f0a1
https://doi.org/10.1016/j.jms.2017.06.003
https://doi.org/10.1016/j.jms.2017.06.003
Autor:
Mariusz Majchrzak, Karolina Rachuta, Jacek Koput, Gordon L. Hug, Bronislaw Marciniak, Malgorzata Bayda-Smykaj
Publikováno v:
Physical chemistry chemical physics : PCCP. 21(36)
In the course of studying silicon modifications to improve emission properties of commonly used organic compounds, biphenyl with dimethylsilylvinyl groups in the para position (3-Si) was investigated. A comparative study was performed on the exact C-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1572d95d2d4dbf83089c6b04faab8ed5
https://pubmed.ncbi.nlm.nih.gov/31498339
https://pubmed.ncbi.nlm.nih.gov/31498339