Motoyuki Shiga
Title
Cited by
Cited by
Year
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
W Shinoda, M Shiga, M Mikami
Physical Review B 69 (13), 134103, 2004
6682004
Grain boundary decohesion by impurity segregation in a nickel-sulfur system
M Yamaguchi, M Shiga, H Kaburaki
Science 307 (5708), 393-397, 2005
2922005
Understanding covalent mechanochemistry
J Ribas‐Arino, M Shiga, D Marx
Angewandte Chemie International Edition 48 (23), 4190-4193, 2009
1922009
On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy
A Witt, SD Ivanov, M Shiga, H Forbert, D Marx
The Journal of chemical physics 130 (19), 194510, 2009
1732009
A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics
M Shiga, M Tachikawa, S Miura
The Journal of Chemical Physics 115 (20), 9149-9159, 2001
1092001
Mechanochemical transduction of externally applied forces to mechanophores
J Ribas-Arino, M Shiga, D Marx
Journal of the American Chemical Society 132 (30), 10609-10614, 2010
902010
Geometrical H/D isotope effect on hydrogen bonds in charged water clusters
M Tachikawa, M Shiga
Journal of the American Chemical Society 127 (34), 11908-11909, 2005
892005
Energetics of segregation and embrittling potency for non-transition elements in the Ni Σ5 (012) symmetrical tilt grain boundary: a first-principles study
M Yamaguchi, M Shiga, H Kaburaki
Journal of Physics: Condensed Matter 16 (23), 3933, 2004
742004
Grain boundary decohesion by sulfur segregation in ferromagnetic iron and nickel—a first-principles study—
M Yamaguchi, M Shiga, H Kaburaki
Materials transactions 47 (11), 2682-2689, 2006
642006
A mixed quantum-classical molecular dynamics study of vibrational relaxation of a molecule in solution
T Terashima, M Shiga, S Okazaki
The Journal of Chemical Physics 114 (13), 5663-5673, 2001
642001
Ab initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics
M Shiga, M Tachikawa, S Miura
Chemical Physics Letters 332 (3-4), 396-402, 2000
642000
Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water
SD Ivanov, A Witt, M Shiga, D Marx
The Journal of chemical physics 132 (3), 031101, 2010
622010
Quantum effects on vibrational and electronic spectra of hydrazine studied by “on-the-fly” ab initio ring polymer molecular dynamics
A Kaczmarek, M Shiga, D Marx
The Journal of Physical Chemistry A 113 (10), 1985-1994, 2009
562009
Ab initio path integral ring polymer molecular dynamics: Vibrational spectra of molecules
M Shiga, A Nakayama
Chemical Physics Letters 451 (4-6), 175-181, 2008
562008
Calculation of heat capacities of light and heavy water by path-integral molecular dynamics
M Shiga, W Shinoda
The Journal of chemical physics 123 (13), 134502, 2005
562005
On the role of polymer chains in transducing external mechanical forces to benzocyclobutene mechanophores
P Dopieralski, P Anjukandi, M Rückert, M Shiga, J Ribas–Arino, D Marx
Journal of Materials Chemistry 21 (23), 8309-8316, 2011
542011
Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on the fourth order Trotter expansion
K Suzuki, M Shiga, M Tachikawa
The Journal of chemical physics 129 (14), 144310, 2008
512008
The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials
S Vela, F Mota, M Deumal, R Suizu, Y Shuku, A Mizuno, K Awaga, ...
Nature communications 5 (1), 1-9, 2014
462014
Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: Application to fluoride ion-water cluster
K Suzuki, M Tachikawa, M Shiga
The Journal of chemical physics 132 (14), 144108, 2010
432010
Unravelling the Mechanism of Force‐Induced Ring‐Opening of Benzocyclobutenes
J Ribas‐Arino, M Shiga, D Marx
Chemistry–A European Journal 15 (48), 13331-13335, 2009
422009
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Articles 1–20