| The ab-initio density matrix renormalization group in practice R Olivares-Amaya, W Hu, N Nakatani, S Sharma, J Yang, GKL Chan The Journal of chemical physics 142 (3), 034102, 2015 | 362 | 2015 |
| Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms GKL Chan, A Keselman, N Nakatani, Z Li, SR White The Journal of chemical physics 145 (1), 014102, 2016 | 212 | 2016 |
| Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm N Nakatani, GKL Chan The Journal of chemical physics 138 (13), 134113, 2013 | 187 | 2013 |
| Red Light in Chemiluminescence and Yellow-Green Light in Bioluminescence: Color-Tuning Mechanism of Firefly, Photinus pyralis, Studied by the Symmetry … N Nakatani, J Hasegawa, H Nakatsuji Journal of the American Chemical Society 129 (28), 8756-8765, 2007 | 151 | 2007 |
| Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations N Nakatani, S Guo The Journal of Chemical Physics 146 (9), 094102, 2017 | 79 | 2017 |
| Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states N Nakatani, S Wouters, D Van Neck, GKL Chan The Journal of chemical physics 140 (2), 024108, 2014 | 56 | 2014 |
| Experimental and Theoretical Investigation of the Role of Bismuth in Promoting the Selective Oxidation of Glycerol over Supported Pt–Bi Catalyst under Mild Conditions S Feng, J Yi, H Miura, N Nakatani, M Hada, T Shishido ACS Catalysis 10 (11), 6071-6083, 2020 | 52 | 2020 |
| Adsorption energies of carbon, nitrogen, and oxygen atoms on the low-temperature amorphous water ice: A systematic estimation from quantum chemistry calculations T Shimonishi, N Nakatani, K Furuya, T Hama The Astrophysical Journal 855 (1), 27, 2018 | 52 | 2018 |
| Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods S Wouters, N Nakatani, D Van Neck, GKL Chan Physical Review B 88 (7), 075122, 2013 | 46 | 2013 |
| Artificial color tuning of firefly luminescence: Theoretical mutation by tuning electrostatic interactions between protein and luciferin N Nakatani, J Hasegawa, H Nakatsuji Chemical Physics Letters 469 (1-3), 191-194, 2009 | 41 | 2009 |
| Transmission Electron Microscopy Study of the Morphology of Ices Composed of H2O, CO2, and CO on Refractory Grains A Kouchi, M Tsuge, T Hama, Y Oba, S Okuzumi, S Sirono, M Momose, ... The Astrophysical Journal 918 (2), 45, 2021 | 34 | 2021 |
| Site-occupation embedding theory using Bethe ansatz local density approximations B Senjean, N Nakatani, M Tsuchiizu, E Fromager Physical Review B 97 (23), 235105, 2018 | 24 | 2018 |
| A DFT and multi-configurational perturbation theory study on O 2 binding to a model heme compound via the spin-change barrier Y Kitagawa, Y Chen, N Nakatani, A Nakayama, J Hasegawa Physical chemistry chemical physics 18 (27), 18137-18144, 2016 | 24 | 2016 |
| Theoretical study of dioxygen binding process in iron (III) catechol dioxygenase:“oxygen activation” vs “substrate activation” N Nakatani, Y Nakao, H Sato, S Sakaki The Journal of Physical Chemistry B 113 (14), 4826-4836, 2009 | 24 | 2009 |
| Solution XANES and EXAFS analysis of active species of titanium, vanadium complex catalysts in ethylene polymerisation/dimerisation and syndiospecific styrene polymerisation J Yi, N Nakatani, K Nomura Dalton Transactions 49 (24), 8008-8028, 2020 | 23 | 2020 |
| Platinum-catalyzed reduction of amides with hydrosilanes bearing dual Si–H groups: a theoretical study of the reaction mechanism N Nakatani, J Hasegawa, Y Sunada, H Nagashima Dalton transactions 44 (44), 19344-19356, 2015 | 23 | 2015 |
| Excited states of a significantly ruffled porphyrin: Computational study on structure-induced rapid decay mechanism via intersystem crossing FQ Bai, N Nakatani, A Nakayama, J Hasegawa The Journal of Physical Chemistry A 118 (23), 4184-4194, 2014 | 23 | 2014 |
| Multistate CASPT2 study of native iron (III)-dependent catechol dioxygenase and its functional models: electronic structure and ligand-to-metal charge-transfer excitation N Nakatani, Y Hitomi, S Sakaki The Journal of Physical Chemistry B 115 (16), 4781-4789, 2011 | 23 | 2011 |
| Theoretical Study on the Rhodium-Catalyzed Hydrosilylation of C═ C and C═ O Double Bonds with Tertiary Silane L Zhao, N Nakatani, Y Sunada, H Nagashima, J Hasegawa The Journal of organic chemistry 84 (13), 8552-8561, 2019 | 22 | 2019 |
| Time-dependent DFT study of the K-edge spectra of vanadium and titanium complexes: effects of chloride ligands on pre-edge features J Yi, N Nakatani, K Nomura, M Hada Physical Chemistry Chemical Physics 22 (2), 674-682, 2020 | 21 | 2020 |
