Jun-Ya Hasegawa

According to our database, Jun-Ya Hasegawa authored at least 10 papers between 2003 and 2021.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2021

<i>OpenMechanochem</i>: A Python module for mechanochemical simulations.

Danjo De Chavez, Jun-Ya Hasegawa

SoftwareX, 2021

2020

Spin-inversion mechanisms in O2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations.

Kohei Saito, Yuya Watabe, Takaaki Miyazaki, Toshiyuki Takayanagi, Jun-Ya Hasegawa

J. Comput. Chem., 2020

Cover Image.

Kohei Saito, Yuya Watabe, Takaaki Miyazaki, Toshiyuki Takayanagi, Jun-Ya Hasegawa

J. Comput. Chem., 2020

Spin-inversion mechanisms in O2 binding to a model heme complex revisited by density function theory calculations.

Kohei Saito, Yuya Watabe, Takashi Fujihara, Toshiyuki Takayanagi, Jun-Ya Hasegawa

J. Comput. Chem., 2020

2019

Constraint structure optimization to a specific minimum using ionization energy.

Iori Harada, Akira Nakayama, Jun-Ya Hasegawa

J. Comput. Chem., 2019

2009

A multicore QM/MM approach for the geometry optimization of chromophore aggregate in protein.

Yasuomi Kiyota, Jun-Ya Hasegawa, Kazuhiro Fujimoto, Ben Swerts, Hiroshi Nakatsuji

J. Comput. Chem., 2009

2007

Excited states of GFP chromophore and active site studied by the SAC-CI method: Effect of protein-environment and mutations.

Jun-Ya Hasegawa, Kazuhiro Fujimoto, Ben Swerts, Tomoo Miyahara, Hiroshi Nakatsuji

J. Comput. Chem., 2007

2006

On the O2 binding of Fe-porphyrin, Fe-porphycene, and Fe-corrphycene complexes.

Hiroyuki Nakashima, Jun-Ya Hasegawa, Hiroshi Nakatsuji

J. Comput. Chem., 2006

On the reversible O2 binding of the Fe-porphyrin complex.

Hiroyuki Nakashima, Jun-Ya Hasegawa, Hiroshi Nakatsuji

J. Comput. Chem., 2006

2003

Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI study.

Abhijit K. Das, Jun-Ya Hasegawa, Tomoo Miyahara, Masahiro Ehara, Hiroshi Nakatsuji

J. Comput. Chem., 2003