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The Journal of Chemical Physics
|
October 6, 2025
Computation of the heat capacity of water from first principles
Motoyuki Shiga, Jan Elsner, Jörg Behler, et al.
The Journal of Chemical Physics
|
January 26, 2011
Communication: A concerted mechanism between proton transfer of Zundel anion and displacement of counter cation
Akihito Koizumi, Kimichi Suzuki, Motoyuki Shiga, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
January 23, 2008
Geometric isotope effect on the N2H7+ cation and N2H5- anion by Ab initio path integral molecular dynamics simulation
Hiroaki Ishibashi, Aiko Hayashi, Motoyuki Shiga, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 22, 2016
The reaction mechanism of polyalcohol dehydration in hot pressurized water
Sergi Ruiz-Barragan, Jordi Ribas Ariño, Motoyuki Shiga
Journal of the American Chemical Society
|
May 3, 2007
Ab initio study of ultrafast photochemical reaction dynamics of phenol blue
Takao Kobayashi, Motoyuki Shiga, Akinori Murakami, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
March 13, 2025
<i>Ab initio</i>path-integral simulations of hydrogen-isotope diffusion in face-centred cubic metals
Hajime Kimizuka, Shigenobu Ogata, Bo Thomsen, et al.
The Journal of Chemical Physics
|
February 2, 2022
X-ray absorption spectra of aqueous cellobiose: Experiment and theory
Daisuke Akazawa, Takehiko Sasaki, Masanari Nagasaka, et al.
The Journal of Chemical Physics
|
January 26, 2010
Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water
Sergei D Ivanov, Alexander Witt, Motoyuki Shiga, et al.
The Journal of Chemical Physics
|
December 2, 2020
Quantum-mechanical hydration plays critical role in the stability of firefly oxyluciferin isomers: State-of-the-art calculations of the excited states
Yoshifumi Noguchi, Miyabi Hiyama, Motoyuki Shiga, et al.
The Journal of Chemical Physics
|
November 27, 2024
Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water
Bo Thomsen, Yuki Nagai, Keita Kobayashi, et al.
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of 6
Search research articles
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Showing results (31-40 of 52) with videos related to
Sort By:
Page
of 6
The Journal of Chemical Physics
|
October 6, 2025
Computation of the heat capacity of water from first principles
Motoyuki Shiga, Jan Elsner, Jörg Behler, et al.
The Journal of Chemical Physics
|
January 26, 2011
Communication: A concerted mechanism between proton transfer of Zundel anion and displacement of counter cation
Akihito Koizumi, Kimichi Suzuki, Motoyuki Shiga, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
January 23, 2008
Geometric isotope effect on the N2H7+ cation and N2H5- anion by Ab initio path integral molecular dynamics simulation
Hiroaki Ishibashi, Aiko Hayashi, Motoyuki Shiga, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 22, 2016
The reaction mechanism of polyalcohol dehydration in hot pressurized water
Sergi Ruiz-Barragan, Jordi Ribas Ariño, Motoyuki Shiga
Journal of the American Chemical Society
|
May 3, 2007
Ab initio study of ultrafast photochemical reaction dynamics of phenol blue
Takao Kobayashi, Motoyuki Shiga, Akinori Murakami, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
March 13, 2025
<i>Ab initio</i>path-integral simulations of hydrogen-isotope diffusion in face-centred cubic metals
Hajime Kimizuka, Shigenobu Ogata, Bo Thomsen, et al.
The Journal of Chemical Physics
|
February 2, 2022
X-ray absorption spectra of aqueous cellobiose: Experiment and theory
Daisuke Akazawa, Takehiko Sasaki, Masanari Nagasaka, et al.
The Journal of Chemical Physics
|
January 26, 2010
Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water
Sergei D Ivanov, Alexander Witt, Motoyuki Shiga, et al.
The Journal of Chemical Physics
|
December 2, 2020
Quantum-mechanical hydration plays critical role in the stability of firefly oxyluciferin isomers: State-of-the-art calculations of the excited states
Yoshifumi Noguchi, Miyabi Hiyama, Motoyuki Shiga, et al.
The Journal of Chemical Physics
|
November 27, 2024
Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water
Bo Thomsen, Yuki Nagai, Keita Kobayashi, et al.
Page
of 6