T. Otsuka

发表

Accuracy of order-N density-functional theory calculations on DNA systems using CONQUEST

David R. Bowler, Tsuyoshi Miyazaki, Takahisa Ohno, 2008 .

Linear-scaling first-principles molecular dynamics of complex biological systems with the Conquest code

D. Bowler, T. Miyazaki, M. Taiji, 2016 .

Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein–Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors

M. Taiji, Y. Hirano, N. Okimoto, 2018, ACS omega.

Application of order-N first-principles DFT calculations with temperature controlled molecular dynamics to biomolecular system

M. Taiji, T. Otsuka, 2018, Journal of Physics: Conference Series.

Intermolecular H-bond of solvent molecule with nitroxide radical using ab initio MO calculations

T. Otsuka, K. Endo, W. Motozaki, 2002 .

C-13 NMR chemical shifts and visible absorption spectra of unsymmetrical fluoran dye by MO calculations

T. Ida, M. Mizuno, K. Takaoka, 2002 .

Time-dependent density functional theory calculations for core-excited states: assessment of standard exchange-correlation functionals and development of a novel hybrid functional.

H. Nakai, Y. Imamura, A. Nakata, 2006, The Journal of chemical physics.

Molecular dynamics study on DNA damage by tritium disintegration

T. Miyazaki, Y. Hatano, Hiroaki Nakamura, 2019, Japanese Journal of Applied Physics.

Electron Binding Energies of Si 2p and S 2p for Si- and S-containing Substances by DFT Calculations Using the Model Molecules

D. Chong, T. Otsuka, K. Endo, 2004 .

Analysis of XPS and AES of Carbon Allotrope (Diamond, Graphite, C60) by DFT Calculations using the Model Molecules

T. Morohashi, T. Otsuka, K. Endo, 2002 .

Analysis of X-ray photoelectron spectra of electrochemically prepared polyaniline by DFT calculations using model molecules

D. Chong, K. Hyodo, K. Takaoka, 2002 .

Theoretical Auger electron and X-ray emission spectra of CO and H2O by density functional theory calculations

D. Chong, J. Maki, T. Otsuka, 2002 .

Theoretical auger electron spectra of polymers by density functional theory calculations using model dimers

Delano P. Chong, Takao Otsuka, Seiji Koizumi, 2002, J. Comput. Chem..

Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules

D. Chong, E. Kurmaev, T. Otsuka, 2001, J. Comput. Chem..

Theoretical Valence Photoelectron and UV-visible Absorption Spectra of Four Stable Conductive Molecules Obtained by MO Calculations

D. Chong, H. Miura, K. Takaoka, 2000 .

Theoretical X-ray photoelectron and Auger electron spectra of polymers by density functional theory calculations using model dimers

D. Chong, T. Otsuka, K. Endo, 2002 .

Theoretical X-ray photoelectron spectra of polymers by deMon DFT calculations using the model dimers

D. Chong, T. Otsuka, M. Suhara, 2000 .

Intermolecular electron transfer states of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium iodide obtained by constrained density functional theory.

H. Izawa, M. Sumita, T. Otsuka, 2016, Physical chemistry chemical physics : PCCP.

Description of core excitations by time‐dependent density functional theory with local density approximation, generalized gradient approximation, meta‐generalized gradient approximation, and hybrid functionals

Hiromi Nakai, Takao Otsuka, Yutaka Imamura, 2007, J. Comput. Chem..

Electronic structure of thiophenes and phthalocyanines

A. Moewes, S. Koizume, T. Otsuka, 2001 .

C1s CEBEs of Hydrocarbons on Elemental Oxides. II. The Adsorption Type of CH4 on the MgO Cluster

D. Chong, T. Otsuka, K. Endo, 2002 .

Analysis of electron spectra of carbon allotropes (diamond, graphite, fullerene) by density functional theory calculations using the model molecules

A. Nakao, D. Chong, T. Ida, 2003 .

Computational strategy for studying structural change of tritium-substituted macromolecules by a beta decay to helium-3

Y. Hatano, Hiroaki Nakamura, T. Yasunaga, 2019, Journal of Advanced Simulation in Science and Engineering.

The electronic structure of TPD films grown by different methods

T. Ida, A. Moewes, E. Kurmaev, 2002 .

Trimer effects in fragment molecular orbital-linear combination of molecular orbitals calculation of one-electron orbitals for biomolecules.

Takao Otsuka, Keitaro Sodeyama, Yoshitaka Tateyama, 2013, The Journal of chemical physics.

Soft X-ray emission studies of biomaterials

W. Ching, A. Moewes, E. Kurmaev, 2004 .

Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core‐excitation dynamics of BF3

Hiromi Nakai, Takao Otsuka, H. Nakai, 2007, J. Comput. Chem..

A quantum chemistry study of Ds–Pa unnatural DNA base pair

T. Miyazaki, T. Otsuka, 2013 .

Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theory.

H. Izawa, M. Sumita, T. Otsuka, 2018, Physical chemistry chemical physics : PCCP.

Assessment and acceleration of binding energy calculations for protein–ligand complexes by the fragment molecular orbital method

Makoto Taiji, Takao Otsuka, Noriaki Okimoto, 2015, J. Comput. Chem..