| 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 | 194 | 2012 |
| 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 | 120 | 2016 |
| 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 | 80 | 2013 |
| 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 | 66 | 2013 |
| 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 | 35 | 2014 |
| 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 | 35 | 2014 |
| 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 | 34 | 2017 |
| 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 | 34 | 2014 |
| 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 | 33 | 2013 |
| 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 | 28 | 2013 |
| [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 | 23 | 2020 |
| 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 | 21 | 2015 |
| 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 | 20 | 2011 |
| Polarizable force field for protein with charge response kernel M Isegawa, S Kato Journal of Chemical Theory and Computation 5 (10), 2809-2821, 2009 | 20 | 2009 |
| 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 | 17 | 2019 |
| Ionization energies and redox potentials of hydrated transition metal ions: evaluation of domain-based local pair natural orbital coupled cluster approaches S Bhattacharjee, M Isegawa, M Garcia-Ratés, F Neese, DA Pantazis Journal of Chemical Theory and Computation 18 (3), 1619-1632, 2022 | 15 | 2022 |
| 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 | 15 | 2018 |
| 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 | 14 | 2007 |
| 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 | 13 | 2018 |
| 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 | 12 | 2021 |
Donald TruhlarUniversity of Minnesota確認したメール アドレス: umn.edu
