Chemical dynamics simulations of the monohydrated OH−(H2O) + CH3I reaction. Atomic-level mechanisms and comparison with experiment

Direct Dynamics Simulation of Dissociation of the [CH3--I--OH]− Ion–Molecule Complex

(2015) Jing Xie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparison of direct dynamics simulations with different electronic structure methods. F− + CH3I with MP2 and DFT/B97-1

(2015) Rui Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revealing a double-inversion mechanism for the F−+CH3Cl SN2 reaction

(2015) István Szabó et al.   Nature Communications

Microhydration Effects on the Intermediates of the SN2 Reaction of Iodide Anion with Methyl Iodide

(2013) Keisuke Doi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

(2013) Upakarasamy Lourderaj et al.   COMPUTER PHYSICS COMMUNICATIONS

Simulation studies of the Cl− + CH3I SN2 nucleophilic substitution reaction: Comparison with ion imaging experiments

(2013) Jiaxu Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P3/2) + CH4 → HBr + CH3 reaction

(2013) Gábor Czakó   JOURNAL OF CHEMICAL PHYSICS

Direct Dynamics Simulations of the Product Channels and Atomistic Mechanisms for the OH– + CH3I Reaction. Comparison with Experiment

(2013) Jing Xie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exit Channel Dynamics in a Micro-Hydrated SN2 Reaction of the Hydroxyl Anion

(2013) R. Otto et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Temperature Dependence of the OH– + CH3I Reaction Kinetics. Experimental and Simulation Studies and Atomic-Level Dynamics

(2013) Jing Xie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quasiclassical Trajectory Studies of the O(3P) + CX4(vk = 0, 1) → OX(v) + CX3(n1n2n3n4) [X = H and D] Reactions on an Ab Initio Potential Energy Surface

(2013) Gábor Czakó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reaction dynamics of temperature-variable anion water clusters studied with crossed beams and by direct dynamics

(2012) R. Otto et al.   FARADAY DISCUSSIONS

Chemical Dynamics Simulations of X– + CH3Y → XCH3 + Y– Gas-Phase SN2 Nucleophilic Substitution Reactions. Nonstatistical Dynamics and Nontraditional Reaction Mechanisms

(2012) Paranjothy Manikandan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Single solvent molecules can affect the dynamics of substitution reactions

(2012) R. Otto et al.   Nature Chemistry

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer

(2010) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Structure Theory Study of the F−+ CH3I → FCH3+ I−Potential Energy Surface†

(2010) Jiaxu Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories

(2008) David Bonhommeau et al.   JOURNAL OF CHEMICAL PHYSICS

Imaging Nucleophilic Substitution Dynamics

(2008) J. Mikosch et al.   SCIENCE