| 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 | 1318 | 2004 |
| Grain boundary decohesion by impurity segregation in a nickel-sulfur system M Yamaguchi, M Shiga, H Kaburaki Science 307 (5708), 393-397, 2005 | 379 | 2005 |
| Understanding covalent mechanochemistry J Ribas‐Arino, M Shiga, D Marx Angewandte Chemie International Edition 48 (23), 4190-4193, 2009 | 311 | 2009 |
| 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), 2009 | 271 | 2009 |
| 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 | 148 | 2001 |
| 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 | 122 | 2010 |
| 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 | 112 | 2005 |
| 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 | 105 | 2004 |
| 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 | 98 | 2000 |
| 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), 2010 | 95 | 2010 |
| 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 | 86 | 2006 |
| 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), 4411, 2014 | 75 | 2014 |
| 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), 2005 | 75 | 2005 |
| 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 | 72 | 2008 |
| 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 | 71 | 2011 |
| 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 | 69 | 2009 |
| 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 | 69 | 2001 |
| 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), 2008 | 62 | 2008 |
| 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 | 58 | 2009 |
| 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), 2010 | 48 | 2010 |
Jordi RibasAssociate Professor, University of BarcelonaVerified email at ub.edu
