Copper-Catalyzed Enantioselective Boron Conjugate Addition: DFT and AFIR Study on Different Selectivities of Cu(I) and Cu(II) Catalysts 査読

Miho Isegawa, W. M. C. Sameera, Akhilesh K. Sharma, Taku Kitanosono, Masako Kato, Shu Kobayashi, Keiji Morokuma

ACS CATALYSIS   7 ( 8 )   5370 - 5380   2017年8月

Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches 査読

Miho Isegawa, Frank Neese, Dimitrios A. Pantazis

JOURNAL OF CHEMICAL THEORY AND COMPUTATION   12 ( 5 )   2272 - 2284   2016年5月

Photochemical Ring Opening and Closing of Three Isomers of Diarylethene: Spin-Flip Time-Dependent Density Functional Study 査読

Miho Isegawa, Keiji Morokuma

JOURNAL OF PHYSICAL CHEMISTRY A   119 ( 18 )   4191 - 4199   2015年5月

Complete active space second order perturbation theory (CASPT2) study of N(D-2) + H2O reaction paths on D-1 and D-0 potential energy surfaces: Direct and roaming pathways 査読

Miho Isegawa, Fengyi Liu, Satoshi Maeda, Keiji Morokuma

JOURNAL OF CHEMICAL PHYSICS   141 ( 15 )   2014年10月

Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates 査読

Bo Wang, Ke R. Yang, Xuefei Xu, Miho Isegawa, Hannah R. Leverentz, Donald G. Truhlar

ACCOUNTS OF CHEMICAL RESEARCH   47 ( 9 )   2731 - 2738   2014年9月

Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths 査読

Miho Isegawa, Fengyi Liu, Satoshi Maeda, Keiji Morokuma

JOURNAL OF CHEMICAL PHYSICS   140 ( 24 )   2014年6月

Predicting pathways for terpene formation from first principles - routes to known and new sesquiterpenes 招待 査読 国際誌

Miho Isegawa, Satoshi Maeda, Dean J. Tantillo, Keiji Morokuma

CHEMICAL SCIENCE   2014年2月

Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation 査読

Miho Isegawa, Donald G. Truhlar

JOURNAL OF CHEMICAL PHYSICS   138 ( 13 )   2013年4月

Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides 査読

Miho Isegawa, Bo Wang, Donald G. Truhlar

JOURNAL OF CHEMICAL THEORY AND COMPUTATION   9 ( 3 )   1381 - 1393   2013年3月

Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry 査読

Miho Isegawa, Luke Fiedler, Hannah R. Leverentz, Yingjie Wang, Santhanamoorthi Nachimuthu, Jiali Gao, Donald G. Truhlar

JOURNAL OF CHEMICAL THEORY AND COMPUTATION   9 ( 1 )   33 - 45   2013年1月

Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation 査読

Ruifang Li, Roberto Peverati, Miho Isegawa, Donald G. Truhar

JOURNAL OF PHYSICAL CHEMISTRY A   117 ( 1 )   169 - 173   2013年1月

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies 査読

Miho Isegawa, Roberto Peverati, Donald G. Truhlar

JOURNAL OF CHEMICAL PHYSICS   137 ( 24 )   2012年12月

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory 査読

Miho Isegawa, Jiali Gao, Donald G. Truhlar

JOURNAL OF CHEMICAL PHYSICS   135 ( 8 )   2011年8月

Polarizable Force Field for Protein with Charge Response Kernel 査読

Miho Isegawa, Shigeki Kato

JOURNAL OF CHEMICAL THEORY AND COMPUTATION   5 ( 10 )   2809 - 2821   2009年10月

Electronic polarization effect on low-frequency infrared and Raman spectra of aprotic solvent: Molecular dynamics simulation study with charge response kernel by second order Moller-Plesset perturbation method 査読

Miho Isegawa, Shigeki Kato

JOURNAL OF CHEMICAL PHYSICS   127 ( 24 )   2007年12月