Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Noriyuki Minezawa"'
Publikováno v:
Molecular Spectroscopy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8d7c661a03589c6d459951b50d05c757
https://doi.org/10.1002/9783527814596.ch2
https://doi.org/10.1002/9783527814596.ch2
Autor:
Noriyuki Minezawa, Takahito Nakajima
Publikováno v:
The Journal of chemical physics. 150(20)
This paper presents the nonadiabatic molecular dynamics simulation combined with the spin-flip time-dependent density functional theory (SF-TDDFT). In contrast to the conventional single-reference electronic structure methods, which have difficulty i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b759f16ccb76972be9367ccb2b9ae734
https://pubmed.ncbi.nlm.nih.gov/31153219
https://pubmed.ncbi.nlm.nih.gov/31153219
Autor:
Takahito Nakajima, Noriyuki Minezawa
Publikováno v:
The Journal of Chemical Physics. 152:024119
This paper presents the nonadiabatic molecular dynamics simulation in the solution phase using the spin-flip time-dependent density functional theory (SF-TDDFT). Despite the single-reference level of theory, the SF-TDDFT method can generate the corre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8814dd4aa969887fe2a156bd910d26a
https://doi.org/10.1063/1.5132879
https://doi.org/10.1063/1.5132879
Autor:
Noriyuki Minezawa
Publikováno v:
Chemical Physics Letters. 622:115-119
Vertical excitation energies of linear cyanine dyes are examined using the spin-flip time-dependent density functional theory. The Hartree–Fock exchange (HFX) plays an essential role in predicting the absorption spectra, and the best values are obt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::133da3c25d3aab2fdc5a23ff9cfc49d8
https://doi.org/10.1016/j.cplett.2015.01.033
https://doi.org/10.1016/j.cplett.2015.01.033
Autor:
Noriyuki Minezawa
Publikováno v:
Journal of Chemical Physics; 10/28/2014, Vol. 141 Issue 16, p1-9, 9p, 3 Diagrams, 3 Charts, 4 Graphs
Autor:
Noriyuki Minezawa
Publikováno v:
Chemical Physics Letters. 608:140-144
State-specific solvation for constructing excited-state free energy surfaces in solution is discussed within the framework of reference interaction site model/time-dependent density functional theory. The self-consistency between the solute electron
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42b4285b61a1312e3c0f7431a6f15636
https://doi.org/10.1016/j.cplett.2014.05.104
https://doi.org/10.1016/j.cplett.2014.05.104
Publikováno v:
Journal of Chemical Theory and Computation. 8:5008-5012
Fragment molecular orbital molecular dynamics (FMO-MD) with periodic boundary conditions is performed on liquid water using the analytic energy gradient, the electrostatic potential point charge approximation, and the electrostatic dimer approximatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cbce29fabf2298a284ca0ea5c2fe693
https://doi.org/10.1021/ct3007869
https://doi.org/10.1021/ct3007869
Publikováno v:
The Journal of Physical Chemistry Letters. 2:2184-2192
The effects of solvents on electronic spectra can be treated efficiently by combining an accurate quantum mechanical (QM) method for the solute with an efficient and accurate method for the solvent molecules. One of the most sophisticated approaches
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::801eb6d48804f09c5aaf0541f46bf5d8
https://doi.org/10.1021/jz200947j
https://doi.org/10.1021/jz200947j
Publikováno v:
Chemical Physics Letters. 492:193-197
We calculate the absorption and fluorescence spectra of coumarin-151 in polar solvents by using the linear response free energy method, which provides the nonequilibrium solvation free energy for the final state. We compare the solvent effects on the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::264fca21ea8a85adf3edcadbef9c6302
https://doi.org/10.1016/j.cplett.2010.04.045
https://doi.org/10.1016/j.cplett.2010.04.045
Autor:
Mark S. Gordon, Noriyuki Minezawa
Publikováno v:
The Journal of Physical Chemistry A. 113:12749-12753
Conical intersections (CIs) of ethylene have been successfully determined using spin-flip density functional theory (SFDFT) combined with a penalty-constrained optimization method. We present in detail three structures, twisted-pyramidalized, hydroge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2f20022a4d1c5772c6acd67e67501a7
https://doi.org/10.1021/jp908032x
https://doi.org/10.1021/jp908032x