Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Matthew K. MacLeod"'
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational self-consistent fiel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ae86730b64205ed21144fadcee45de9
http://arxiv.org/abs/1911.06836
http://arxiv.org/abs/1911.06836
Autor:
Josef Michl, Matthew K. MacLeod
Publikováno v:
The Journal of Physical Chemistry A. 118:10538-10553
Excited singlet state structures believed to be responsible for the Franck-Condon-allowed and the strongly Stokes-shifted (blue) emissions in linear permethylated oligosilanes (Si(n)Me(2n+2)) have been found and characterized with time-dependent dens
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bd0ca299188098e9e282609189836c5e
https://doi.org/10.1021/jp504805y
https://doi.org/10.1021/jp504805y
Autor:
Matthew K. MacLeod, Josef Michl
Publikováno v:
The Journal of Physical Chemistry Letters. 4:1649-1653
RIUMP2/def2-TZVPPD calculations show that in addition to its usual conformation with charge and spin delocalized over the Si backbone, the isolated Si4Me10(-•) radical anion also has isomeric conformations with localized charge and spin. A structur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c9ae104d3b73459a4074e6c9f66114f
https://doi.org/10.1021/jz400417k
https://doi.org/10.1021/jz400417k
Autor:
Matthew K. MacLeod, Josef Michl
Publikováno v:
Collection of Czechoslovak Chemical Communications. 76:2085-2116
In contrast to longer peralkylated oligosilanes, many of which fluoresce efficiently, disilanes and trisilanes exhibit no detectable fluorescence even at low temperatures. This is especially striking in the case of disilanes, whose S1-S0 transition i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bc740588d10682432783a3de0ec2dcd3
https://doi.org/10.1135/cccc2011179
https://doi.org/10.1135/cccc2011179
Autor:
Jiří Černý, Arthur J. Nozik, Andrew F. Schwerin, Xudong Chen, Millicent B. Smith, Justin C. Johnson, Zdeněk Havlas, Duška B. Popović, Donald E. David, Akin Akdag, Matthew K. MacLeod, Paiboon Sreearunothai, Josef Michl, John R. Miller, Irina Paci, Mark A. Ratner
Publikováno v:
The Journal of Physical Chemistry A. 114:1457-1473
Single crystal molecular structure and solution photophysical properties are reported for 1,3-diphenylisobenzofuran (1), of interest as a model compound in studies of singlet fission. For the ground state of 1 and of its radical cation (1(+*)) and an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b3e6075433294704a4d5974ecb0f10e
https://doi.org/10.1021/jp907401t
https://doi.org/10.1021/jp907401t
Autor:
Tomohiro Ito, M.C. Piqueras, Ranga Subramanian, Michaeleen R. Munrow, Matthew K. MacLeod, Stewart E. Novick, Mitsuaki Izuha, Andrea J. Minei, R. Crespo, Kenji Yamanou, Dean Antic, Josef Michl, Teruhiko Ogata, Yoshio Tatamitani
Publikováno v:
Journal of Molecular Spectroscopy. 242:129-138
The microwave spectra of the gauche conformer of perfluoro- n -butane, n -C 4 F 10 , of perfluoro- iso -butane, (CF 3 ) 3 CF, and of tris(trifluoromethyl)methane, (CF 3 ) 3 CH, have been observed and assigned. The rotational and centrifugal distortio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3413c43e4defe68ff05974c687ea226d
https://doi.org/10.1016/j.jms.2007.02.021
https://doi.org/10.1016/j.jms.2007.02.021
Autor:
Toru Shiozaki, Matthew K. MacLeod
Publikováno v:
The Journal of chemical physics. 142(5)
Analytical nuclear gradients for fully internally contracted complete active space second-order per-turbation theory (CASPT2) are reported. This implementation has been realized by an automatedcode generator that can handle spin-free formulas for the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfb54d7787b2880f0dd487cc5350b1bb
https://pubmed.ncbi.nlm.nih.gov/25662628
https://pubmed.ncbi.nlm.nih.gov/25662628
Publikováno v:
The journal of physical chemistry. A. 116(43)
We address relaxation pathways in the excited singlet states S(1) of saturated molecules, specifically alkylated oligosilanes. Unlike their longer peralkylated homologues, disilanes and trisilanes do not fluoresce even at low temperatures. An examina
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::263db37ca51ba58349f3b5c6718c2f5f
https://pubmed.ncbi.nlm.nih.gov/22978671
https://pubmed.ncbi.nlm.nih.gov/22978671
Autor:
Andrew F. Schwerin, Justin C. Johnson, Millicent B. Smith, Paiboon Sreearunothai, Duška Popović, Jiří Černý, Zdeněk Havlas, Irina Paci, Akin Akdag, Matthew K. MacLeod, Xudong Chen, Donald E. David, Mark A. Ratner, John R. Miller, Arthur J. Nozik, Josef Michl
Publikováno v:
Journal of Physical Chemistry A; Jan2010, Vol. 114 Issue 3, p1457-1473, 17p