| Recent developments in the general atomic and molecular electronic structure system GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... The Journal of Chemical Physics 152 (15), 154102, 2020 | 873 | 2020 |
| Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method Y Nishimoto, H Nakata, DG Fedorov, S Irle The journal of physical chemistry letters 6 (24), 5034-5039, 2015 | 48 | 2015 |
| Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method SR Pruitt, H Nakata, T Nagata, M Mayes, Y Alexeev, G Fletcher, ... Journal of chemical theory and computation 12 (4), 1423-1435, 2016 | 45 | 2016 |
| Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) S Lee, EE Kim, H Nakata, S Lee, CH Choi The Journal of chemical physics 150 (18), 184111, 2019 | 44 | 2019 |
| Analytic second derivatives of the energy in the fragment molecular orbital method H Nakata, T Nagata, DG Fedorov, S Yokojima, K Kitaura, S Nakamura The Journal of chemical physics 138 (16), 164103, 2013 | 44 | 2013 |
| Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient H Nakata, DG Fedorov, T Nagata, S Yokojima, K Ogata, K Kitaura, ... The Journal of chemical physics 137 (4), 044110, 2012 | 43 | 2012 |
| Analytic gradient for density functional theory based on the fragment molecular orbital method KR Brorsen, F Zahariev, H Nakata, DG Fedorov, MS Gordon Journal of Chemical Theory and Computation 10 (12), 5297-5307, 2014 | 42 | 2014 |
| Simulations of Raman spectra using the fragment molecular orbital method H Nakata, DG Fedorov, S Yokojima, K Kitaura, S Nakamura Journal of Chemical Theory and Computation 10 (9), 3689-3698, 2014 | 38 | 2014 |
| Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach H Nakata, S Bai Journal of computational chemistry 40 (23), 2000-2012, 2019 | 37 | 2019 |
| Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method H Nakata, DG Fedorov, T Nagata, K Kitaura, S Nakamura Journal of Chemical Theory and Computation 11 (7), 3053-3064, 2015 | 30 | 2015 |
| Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems H Nakata, DG Fedorov, S Yokojima, K Kitaura, M Sakurai, S Nakamura The Journal of chemical physics 140 (14), 144101, 2014 | 27 | 2014 |
| Efficient vibrational analysis for unrestricted Hartree–Fock based on the fragment molecular orbital method H Nakata, DG Fedorov, S Yokojima, K Kitaura, S Nakamura Chemical Physics Letters 603, 67-74, 2014 | 22 | 2014 |
| Derivatives of the approximated electrostatic potentials in unrestricted Hartree–Fock based on the fragment molecular orbital method and an application to polymer radicals H Nakata, DG Fedorov, S Yokojima, K Kitaura, S Nakamura Theoretical Chemistry Accounts 133, 1-14, 2014 | 21 | 2014 |
| New Reaction Model for O–O Bond Formation and O2 Evolution Catalyzed by Dinuclear Manganese Complex M Hatakeyama, H Nakata, M Wakabayashi, S Yokojima, S Nakamura The Journal of Physical Chemistry A 116 (26), 7089-7097, 2012 | 20 | 2012 |
| Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method H Nakata, MW Schmidt, DG Fedorov, K Kitaura, S Nakamura, MS Gordon The Journal of Physical Chemistry A 118 (41), 9762-9771, 2014 | 18 | 2014 |
| Quality Assessment of Predicted Protein Models Using Energies Calculated by the Fragment Molecular Orbital Method D Simoncini, H Nakata, K Ogata, S Nakamura, KYJ Zhang Molecular Informatics 34 (2‐3), 97-104, 2015 | 15 | 2015 |
| Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method H Nakata, DG Fedorov The Journal of Physical Chemistry A 120 (49), 9794-9804, 2016 | 14 | 2016 |
| Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method H Nakata, Y Nishimoto, DG Fedorov The Journal of Chemical Physics 145 (4), 044113, 2016 | 14 | 2016 |
| Extension of the fragment molecular orbital method to treat large open-shell systems in solution H Nakata, DG Fedorov, K Kitaura, S Nakamura Chemical Physics Letters 635, 86-92, 2015 | 14 | 2015 |
| Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method H Nakata, DG Fedorov, F Zahariev, MW Schmidt, K Kitaura, MS Gordon, ... The Journal of chemical physics 142 (12), 124101, 2015 | 14 | 2015 |
Lyudmila SlipchenkoProfessor of Chemistry, Purdue UniversityVerified email at purdue.edu
