T. Kawatsu

发表

A 3D-RISM integral equation study of a hydrated dipeptide

H. Iwasaki, S. Miura, Shinnosuke Gyoubu, 2015 .

Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N Synthesis.

Thom Vreven, Keiji Morokuma, Michael J Frisch, 2009, Journal of chemical theory and computation.

Electron transfer between cofactors in protein domains linked by a flexible tether

D. Beratan, T. Kawatsu, 2006 .

Unique Mechanisms of Excitation Energy Transfer, Electron Transfer and Photoisomerization in Biological Systems

T. Yamato, T. Kawatsu, T. Kakitani, 2002, Journal of biological physics.

A novel method for determining the electron tunneling pathway in protein

T. Yamato, T. Kawatsu, T. Kakitani, 2000 .

Aminooxy-naphthylpropionic acid and its derivatives are inhibitors of auxin biosynthesis targeting l-tryptophan aminotransferase: structure-activity relationships.

Ken-ichiro Hayashi, S. Fujioka, S. Yoshida, 2016, The Plant journal : for cell and molecular biology.

Interference, fluctuation, and alternation of electron tunneling in protein media. 2. Non-condon theory for the energy gap dependence of electron transfer rate.

T. Yamato, T. Kawatsu, T. Kakitani, 2005, The journal of physical chemistry. B.

Usage Report for Fiscal Year 2019 Project Title : Prediction of Crystal Structure and Properties Name :

Yanming Ma, J. Tse, Zhi Li, 2014 .

Quantum-Chemical Approach to Electronic Coupling: Application to Charge Separation and Charge Recombination Pathways in a Model Molecular Donor−Acceptor System for Organic Solar Cells

J. Brédas, V. Coropceanu, T. Kawatsu, 2008 .

Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS).

K. Morokuma, M. Lundberg, T. Kawatsu, 2011, Journal of chemical theory and computation.

Bridge-mediated excitation energy transfer pathways through protein media: a Slater determinant-based electronic coupling calculation combined with localized molecular orbitals.

J. Hasegawa, K. Matsuda, T. Kawatsu, 2011, The journal of physical chemistry. A.

Poirierite, a dense metastable polymorph of magnesium iron silicate in shocked meteorites

T. Iitaka, N. Tomioka, L. Bindi, 2021, Communications Earth & Environment.

Review pathway analysis for peptide‐mediated electronic coupling in the super‐exchange mechanism of ET and EET

T. Kawatsu, 2013, Biopolymers.

Excitation energy transfer in GFP‐X‐CFP model peptides (X = amino acids): Direct Versus through‐bridge energy transfers

J. Hasegawa, T. Kawatsu, 2013 .

Sequentially Coupled Hole–Electron Transfer Pathways for Bridge-Mediated Triplet Excitation Energy Transfer

J. Hasegawa, T. Kawatsu, 2012 .

Singlet Excitation Energy Transfer Mediated by Local Exciton Bridges

J. Hasegawa, K. Matsuda, T. Kawatsu, 2012 .

Can low-barrier hydrogen bond exist in systems with second row elements? An ab initio path integral molecular dynamics study for deprotonated hydrogen sulfide dimer

Yudai Ogata, M. Tachikawa, T. Kawatsu, 2016, Theoretical Chemistry Accounts.

Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations

C. Ngaojampa, M. Tachikawa, N. Kungwan, 2017, Theoretical Chemistry Accounts.

The isotope effects on a hydrogen transfer using path integral instanton method

S. Miura, T. Kawatsu, 2015 .

Efficient algorithms for semiclassical instanton calculations based on discretized path integrals.

S. Miura, T. Kawatsu, 2014, The Journal of chemical physics.

Effects of monohydration on an adenine–thymine base pair

Yudai Ogata, M. Tachikawa, Y. Kawashima, 2015, Theoretical Chemistry Accounts.

Protein dynamics and electron transfer: electronic decoherence and non-Condon effects.

David N Beratan, Ilya A. Balabin, D. Beratan, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Chemical-intuition based LMO transformation simplifies excited-state wave functions of peptides

J. Hasegawa, K. Matsuda, K. Toyota, 2011 .

Thermal dependence on structures of muoniated and hydrogenated acetone radicals

M. Tachikawa, T. Kawatsu, Y. Oba, 2016 .

A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals

M. Tachikawa, T. Kawatsu, Y. Oba, 2016 .

Quantum fluctuations of a fullerene cage modulate its internal magnetic environment.

M. Tachikawa, T. Kawatsu, 2018, Physical chemistry chemical physics : PCCP.

Theoretical Analysis of Muoniated Acetone Radical by using Path Integral Molecular Dynamics Simulation

M. Tachikawa, T. Kawatsu, Y. Oba, 2020, Journal of Computer Chemistry, Japan.

Conformationally averaged score functions for electronic propagation in proteins.

D. Beratan, T. Kawatsu, T. Kakitani, 2006, The journal of physical chemistry. B.

Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer.

M. Tachikawa, T. Kawatsu, A. Io, 2019, The journal of physical chemistry. A.

Interference, fluctuation, and alternation of electron tunneling in protein media. 1. Two tunneling routes in photosynthetic reaction center alternate due to thermal fluctuation of protein conformation.

T. Yamato, T. Kawatsu, T. Kakitani, 2005, The journal of physical chemistry. B.

Destructive Interference in the Electron Tunneling through Protein Media

T. Yamato, T. Kawatsu, and Toshiaki Kakitani, 2002 .

First-principles calculations of the epsilon phase of solid oxygen

T. Iitaka, H. Fukui, T. Kawatsu, 2019, Scientific Reports.

Solvent Dependence of Double Proton Transfer in the Formic Acid-Formamidine Complex: Path Integral Molecular Dynamics Investigation.

C. Ngaojampa, Yudai Ogata, M. Tachikawa, 2017, The journal of physical chemistry. A.

Bridge-mediated excitation energy transfer pathways through protein media: a Slater determinant-based electronic coupling calculation combined with localized molecular orbitals.

J. Hasegawa, K. Matsuda, T. Kawatsu, 2011, The journal of physical chemistry. A.

A Configuration Interaction Picture for a Molecular Environment Using Localized Molecular Orbitals: The Excited States of Retinal Proteins.

J. Hasegawa, K. Fujimoto, T. Kawatsu, 2012, Journal of chemical theory and computation.

Transition States in a Protein Environment - ONIOM QM:MM Modeling of Isopenicillin N Synthesis.

K. Morokuma, M. Frisch, T. Vreven, 2009, Journal of chemical theory and computation.