Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Chaehyuk Ko"'
Publikováno v:
Journal of Chemical Physics; 3/14/2008, Vol. 128 Issue 10, p104103, 11p, 1 Diagram, 7 Charts, 2 Graphs
Publikováno v:
The Journal of Physical Chemistry B. 117:316-325
Proton-coupled electron transfer can occur through concerted (electron-proton transfer, EPT) or sequential mechanisms, but this distinction becomes less well-defined for photoinduced reactions. These issues have been examined with transient absorptio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bb7c9bead483b1f3f9f6cbac5a2409e8
https://doi.org/10.1021/jp3107292
https://doi.org/10.1021/jp3107292
Autor:
Beth A. Lindquist, Chutintorn Punwong, Chaehyuk Ko, Todd J. Martínez, Taras V. Pogorelov, Aaron M. Virshup
Publikováno v:
The Journal of Physical Chemistry B. 113:3280-3291
Our picture of reactions on electronically excited states has evolved considerably in recent years, due to advances in our understanding of points of degeneracy between different electronic states, termed "conical intersections" (CIs). CIs serve as f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c38589eb1b47e3eed0c8db9d2f1e20b
https://doi.org/10.1021/jp8073464
https://doi.org/10.1021/jp8073464
Publikováno v:
Chemical Physics Letters. 460:272-277
The excited state dynamics of an anionic model photoactive yellow protein (PYP) chromophore have been investigated using the ab initio multiple spawning (AIMS) method. We observe two isomerization products, differing in the bond about which isomeriza
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ea1ac1966f63be788ca8e1f987bea39
https://doi.org/10.1016/j.cplett.2008.05.029
https://doi.org/10.1016/j.cplett.2008.05.029
Publikováno v:
Molecular Physics. 104:1039-1051
There is a clear need for computationally inexpensive electronic structure theory methods which can model excited state potential energy surfaces. Time-dependent density functional theory (TDDFT) has emerged as one of the most promising contenders in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1dcc78bd37f38e819cb4754e731fe250
https://doi.org/10.1080/00268970500417762
https://doi.org/10.1080/00268970500417762
This chapter provides an overview of methods to determine reaction mechanisms for photobiological systems. Early efforts using empirical potentials or restricted semiempirical methods are not emphasized. The chapter focuses on emerging methods that i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4ddc78dc020a8e143f4f2612414a28c3
https://doi.org/10.1016/s1380-7323(05)80024-x
https://doi.org/10.1016/s1380-7323(05)80024-x
Autor:
Chaehyuk Ko, Todd J. Martínez, Benjamin G. Levine, A. Toniolo, Leslie Manohar, Hans-Joachim Werner, Seth Olsen
Publikováno v:
Journal of the American Chemical Society. 125:12710-12711
The photoisomerization mechanism of the neutral form of the photoactive yellow protein (PYP) chromophore is investigated using ab initio quantum chemistry and first-principles nonadiabatic molecular dynamics (ab initio multiple spawning or AIMS). We
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::957b76035722a944f83e261ea63b17c7
https://doi.org/10.1021/ja0365025
https://doi.org/10.1021/ja0365025
Publikováno v:
The Journal of Chemical Physics. 135:054106
The nuclear-electronic orbital (NEO) approach treats specified nuclei quantum mechanically on the same level as the electrons with molecular orbital techniques. The explicitly correlated Hartree-Fock (NEO-XCHF) approach was developed to incorporate e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9540b9e5dc2b13d1278d4c690e39ea4
https://doi.org/10.1063/1.3611054
https://doi.org/10.1063/1.3611054
Publikováno v:
The Journal of Chemical Physics. 128:104103
Time-dependent density functional theory (TDDFT) is implemented within the Tamm-Dancoff approximation (TDA) using a pseudospectral approach to evaluate two-electron repulsion integrals. The pseudospectral approximation uses a split representation wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f4eda9f190309f3d2b34c83eff214916
https://doi.org/10.1063/1.2834222
https://doi.org/10.1063/1.2834222
Autor:
Aaron M. Virshup, Chutintorn Punwong, Taras V. Pogorelov, Beth A. Lindquist, Chaehyuk Ko, Todd J. Martínez
Publikováno v:
Journal of Physical Chemistry B; Mar2009, Vol. 113 Issue 11, p3280-3291, 12p