フォロー
Miho Isegawa
Miho Isegawa
確認したメール アドレス: m.kyushu-u.ac.jp
タイトル
引用先
引用先
Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic …
M Isegawa, R Peverati, DG Truhlar
The Journal of chemical physics 137 (24), 2012
1882012
Ionization energies and aqueous redox potentials of organic molecules: comparison of DFT, correlated ab initio theory and pair natural orbital approaches
M Isegawa, F Neese, DA Pantazis
Journal of Chemical Theory and Computation 12 (5), 2272-2284, 2016
1092016
Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to …
M Isegawa, DG Truhlar
The Journal of Chemical Physics 138 (13), 2013
772013
Electrostatically embedded molecular tailoring approach and validation for peptides
M Isegawa, B Wang, DG Truhlar
Journal of Chemical Theory and Computation 9 (3), 1381-1393, 2013
592013
Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths
M Isegawa, F Liu, S Maeda, K Morokuma
The Journal of chemical physics 140 (24), 2014
362014
Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates
B Wang, KR Yang, X Xu, M Isegawa, HR Leverentz, DG Truhlar
Accounts of Chemical Research 47 (9), 2731-2738, 2014
332014
Predicting pathways for terpene formation from first principles–routes to known and new sesquiterpenes
M Isegawa, S Maeda, DJ Tantillo, K Morokuma
Chemical Science 5 (4), 1555-1560, 2014
322014
Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry
M Isegawa, L Fiedler, HR Leverentz, Y Wang, S Nachimuthu, J Gao, ...
Journal of chemical theory and computation 9 (1), 33-45, 2013
322013
[NiFe],[FeFe], and [Fe] hydrogenase models from isomers
S Ogo, T Kishima, T Yatabe, K Miyazawa, R Yamasaki, T Matsumoto, ...
Science Advances 6 (24), eaaz8181, 2020
302020
Copper-catalyzed enantioselective boron conjugate addition: DFT and AFIR study on different selectivities of Cu (I) and Cu (II) catalysts
M Isegawa, WMC Sameera, AK Sharma, T Kitanosono, M Kato, ...
ACS Catalysis 7 (8), 5370-5380, 2017
302017
Assessment and validation of density functional approximations for iron carbide and iron carbide cation
R Li, R Peverati, M Isegawa, DG Truhlar
The Journal of Physical Chemistry A 117 (1), 169-173, 2013
272013
Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory
M Isegawa, J Gao, DG Truhlar
The Journal of chemical physics 135 (8), 2011
192011
Polarizable force field for protein with charge response kernel
M Isegawa, S Kato
Journal of Chemical Theory and Computation 5 (10), 2809-2821, 2009
192009
Photochemical ring opening and closing of three isomers of diarylethene: spin–flip time-dependent density functional study
M Isegawa, K Morokuma
The Journal of Physical Chemistry A 119 (18), 4191-4199, 2015
182015
CO 2 reduction by a Mn electrocatalyst in the presence of a Lewis acid: a DFT study on the reaction mechanism
M Isegawa, AK Sharma
Sustainable Energy & Fuels 3 (7), 1730-1738, 2019
132019
Electron and hydride transfer in a redox-active NiFe hydride complex: a DFT study
M Isegawa, AK Sharma, S Ogo, K Morokuma
ACS Catalysis 8 (11), 10419-10429, 2018
132018
Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent: Molecular dynamics simulation study with charge response kernel by second order …
M Isegawa, S Kato
The Journal of chemical physics 127 (24), 2007
132007
DFT Study on Fe(IV)-Peroxo Formation and H Atom Transfer Triggered O2 Activation by NiFe Complex
M Isegawa, AK Sharma, S Ogo, K Morokuma
Organometallics 37 (10), 1534-1545, 2018
122018
Proton-Coupled Electron Transfer in Electrochemical Alanine Formation from Pyruvic Acid: Mechanism of Catalytic Reaction at the Interface between TiO2 (101 …
M Isegawa, A Staykov, M Yamauchi
The Journal of Physical Chemistry C 125 (23), 12603-12613, 2021
102021
Selective Oxidation of H2 and CO by NiIr Catalyst in Aqueous Solution: A DFT Mechanistic Study
M Isegawa, T Matsumoto, S Ogo
Inorganic chemistry 59 (2), 1014-1028, 2020
92020
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