Följ
Naoki Nakatani
Naoki Nakatani
Associate Professor of Chemistry, Tokyo Metropolitan University
Verifierad e-postadress på tmu.ac.jp
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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
2812015
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
1532016
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
1492013
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
1412007
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
582017
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
462014
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
382009
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
372013
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
322018
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
242009
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
222011
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
212020
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
212016
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
212015
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
192014
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
182018
Effect of External Electric Fields on the Oxidation Reaction of Olefins by Fe (IV) OCl–Porphyrin Complexes
Z Ma, N Nakatani, H Fujii, M Hada
Bulletin of the Chemical Society of Japan 93 (2), 187-193, 2020
132020
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
112020
Substitution effects on olefin epoxidation catalyzed by Oxoiron (IV) porphyrin π‐cation radical complexes: A dft study
Z Ma, K Ukaji, N Nakatani, H Fujii, M Hada
Journal of computational chemistry 40 (19), 1780-1788, 2019
112019
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
112019
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