Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Aleksandr O. Lykhin"'
Autor:
Chen Zhou, Matthew R. Hermes, Dihua Wu, Jie J. Bao, Riddhish Pandharkar, Daniel S. King, Dayou Zhang, Thais R. Scott, Aleksandr O. Lykhin, Laura Gagliardi, Donald G. Truhlar
Publikováno v:
Chemical Science. 13:7685-7706
Strong electron correlation plays an important role in transition-metal and heavy-metal chemistry, magnetic molecules, bond breaking, biradicals, excited states, and many functional materials, but it provides a significant challenge for modern electr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b20f278b02a41580c08777b12e935b92
https://doi.org/10.1039/d2sc01022d
https://doi.org/10.1039/d2sc01022d
Publikováno v:
Journal of the American Chemical Society. 143:5878-5889
The dynamics of excited heteroaromatic molecules is a key to understanding the photoprotective properties of many biologically relevant chromophores that dissipate their excitation energy nonreactively and thereby prevent the detrimental effects of u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40cdb0f2c181b796de89bcb522eed592
https://doi.org/10.1021/jacs.1c00989
https://doi.org/10.1021/jacs.1c00989
Publikováno v:
Physical Chemistry Chemical Physics. 22:5500-5508
The T1 excited state relaxation in thiophosgene has attracted much attention as a relatively simple model for the intersystem crossing (ISC) transitions in polyatomic molecules. The very short (20–40 ps) T1 lifetime predicted in several theoretical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3f58bca7dffd875abb0745d05a9620b0
https://doi.org/10.1039/c9cp06956a
https://doi.org/10.1039/c9cp06956a
Autor:
Vsevolod D. Dergachev, Mitra Rooein, Ilya D. Dergachev, Aleksandr O. Lykhin, Robert C. Mauban, Sergey A. Varganov
Publikováno v:
Topics in Current Chemistry Collections ISBN: 9783031076572
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a18dfa084a5047758f2a145791037245
https://doi.org/10.1007/978-3-031-07658-9_4
https://doi.org/10.1007/978-3-031-07658-9_4
The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9347d2230378a30a23f6627d15971ff7
https://doi.org/10.33774/chemrxiv-2021-xr3x5
https://doi.org/10.33774/chemrxiv-2021-xr3x5
Autor:
Vsevolod D, Dergachev, Mitra, Rooein, Ilya D, Dergachev, Aleksandr O, Lykhin, Robert C, Mauban, Sergey A, Varganov
Publikováno v:
Topics in current chemistry (Cham). 380(2)
We present a nonadiabatic statistical theory (NAST) package for predicting kinetics of spin-dependent processes, such as intersystem crossings, spin-forbidden unimolecular reactions, and spin crossovers. The NAST package can calculate the probabiliti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::4a9f335b9fe9d450d76cf394cad9f2f2
https://pubmed.ncbi.nlm.nih.gov/35201520
https://pubmed.ncbi.nlm.nih.gov/35201520
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation presents a pro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea08fcaedd89cacd5e4cb79428eb85b4
Autor:
Judith C. Gallucci, Jorge H. S. K. Monteiro, Aleksandr O. Lykhin, Thomas W. Bell, Shoto Uchida, Sergey A. Varganov, Andrés Zavaleta, Ana de Bettencourt-Dias
Publikováno v:
Journal of the American Chemical Society.
The blue emission of M2biQ can be tuned to specific wavelengths throughout the visible region by changing the identity of the cation it interacts with. These optical properties are observed in MeCN solution and the solid state. White light is obtaine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4d4a16b811a64675b41812a345a0aa1
https://pubmed.ncbi.nlm.nih.gov/33202131
https://pubmed.ncbi.nlm.nih.gov/33202131
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(10)
The T1 excited state relaxation in thiophosgene has attracted much attention as a relatively simple model for the intersystem crossing (ISC) transitions in polyatomic molecules. The very short (20-40 ps) T1 lifetime predicted in several theoretical s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::4a7832a7c9f3286f2e378b9f078e461e
https://pubmed.ncbi.nlm.nih.gov/32101195
https://pubmed.ncbi.nlm.nih.gov/32101195
Publikováno v:
The Journal of Physical Chemistry Letters. 10:115-120
Diffuse interstellar bands (DIBs) are puzzling absorption features believed to contain critical information about molecular evolution in space. Despite the fact that C60+ recently became the first confirmed carrier of several DIBs, the nature of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::02cf5d0bb20c20449986e6ac76cbd804
https://doi.org/10.1021/acs.jpclett.8b03534
https://doi.org/10.1021/acs.jpclett.8b03534