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Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
Center for Promotion of Computational Science and Engineering, Japan Atomic Energy Research Institute,6-9-3 Higashi-Ueno, Taito-ku, Tokyo 110-0015, Japan~Received 4 November 2003; published 7 April… Expand
On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy.
- Alexander Witt, S. D. Ivanov, M. Shiga, H. Forbert, D. Marx
- Chemistry, Medicine
- The Journal of chemical physics
- 19 May 2009
Centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD) are two conceptually distinct extensions of path integral molecular dynamics that are able to generate approximate quantum… Expand
Understanding covalent mechanochemistry.
The time is ripe: A general theoretical framework based on force-transformed potential energy surfaces rationalizes the intriguing results of recent experiments in the emerging field of covalent… Expand
Grain Boundary Decohesion by Impurity Segregation in a Nickel-Sulfur System
The sulfur-induced embrittlement of nickel has long been wrapped in mystery as to why and how sulfur weakens the grain boundaries of nickel and why a critical intergranular sulfur concentration is… Expand
Quantum effect of solvent on molecular vibrational energy relaxation of solute based upon path integral influence functional theory
Path integral influence functional theory has been applied to the investigation of the quantum effect of the solvent on vibrational relaxation of the solute. A classical bath approximation was… Expand
Grain Boundary Decohesion by Sulfur Segregation in Ferromagnetic Iron and Nickel-A First-Principles Study-
Using first-principles calculations, we simulate grain boundary decohesion (embrittlement) in ferromagnetic bcc FeΣ3(111) and fcc NiΣ5(012) symmetrical tilt grain boundaries by… Expand
Energetics of segregation and embrittling potency for non-transition elements in the Ni Σ5 (012) symmetrical tilt grain boundary: a first-principles study
A series of non-transition elements bound to the Ni Σ5 (012) symmetrical tilt grain boundary (GB) and the (012) free surface (FS) systems has been studied by first-principles calculation using WIEN2k… Expand
A mixed quantum-classical molecular dynamics study of vibrational relaxation of a molecule in solution
An application of mixed quantum-classical molecular dynamics to vibrational relaxation of the solute molecule in the solution has been investigated. In the present paper, we demonstrate that mean… Expand
Unravelling the mechanism of force-induced ring-opening of benzocyclobutenes.
Molecular dynamics study of vibrational energy relaxation of CN− in H2O and D2O solutions: An application of path integral influence functional theory to multiphonon processes
Vibrational energy relaxation of a cyanide ion in the aqueous solutions has been investigated. Both the solute (CN−) and the solvent (H2O or D2O) were treated quantum mechanically based upon the path… Expand