Development of the reaction time accelerating molecular dynamics method for simulation of chemical reaction

[1]  William R. Smith,et al.  Mesoscale simulation of polymer reaction equilibrium: combining dissipative particle dynamics with reaction ensemble Monte Carlo. I. Polydispersed polymer systems. , 2006, The Journal of chemical physics.

[2]  Qingzhu Zhang,et al.  Theoretical Investigation on the Mechanism and Thermal Rate Constants for the Reaction of Atomic O (3P) with CHF2Cl , 2003 .

[3]  M. Kitajima,et al.  Tight-Binding Molecular Dynamics Study of Hydrogen Molecule Inside Silicon Crystal , 2000 .

[4]  M. Lísal,et al.  THE REACTION ENSEMBLE METHOD FOR THE COMPUTER SIMULATION OF CHEMICAL AND PHASE EQUILIBRIA. II. THE BR2+CL2+BRCL SYSTEM , 1999 .

[5]  Michiel Sprik,et al.  Free energy from constrained molecular dynamics , 1998 .

[6]  William R. Smith,et al.  THE REACTION ENSEMBLE METHOD FOR THE COMPUTER SIMULATION OF CHEMICAL AND PHASE EQUILIBRIA. I: THEORY AND BASIC EXAMPLES , 1994 .

[7]  Lee,et al.  Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials. , 1993, Physical review. B, Condensed matter.

[8]  Pastore,et al.  Theory of ab initio molecular-dynamics calculations. , 1991, Physical review. A, Atomic, molecular, and optical physics.

[9]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[10]  M. Klein,et al.  Living polymers Ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium , 1998 .

[11]  Keith J. Laidler,et al.  Theories Of Chemical Reaction Rates , 1969 .