Perspective: chemical dynamics simulations of non-statistical reaction dynamics

Roaming Under the Microscope: Trajectory Study of Formaldehyde Dissociation

(2016) Paul L. Houston et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Microsolvated F–(H2O) + CH3I SN2 Reaction Dynamics. Insight into the Suppressed Formation of Solvated Products

(2016) Jiaxu Zhang et al.   Journal of Physical Chemistry Letters

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

(2015) Jing Xie et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction Path Bifurcation in an Electrocyclic Reaction: Ring-Opening of the Cyclopropyl Radical

(2015) Zeb C. Kramer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Phase Space Structures Explain Hydrogen Atom Roaming in Formaldehyde Decomposition

(2015) Frédéric A. L. Mauguière et al.   Journal of Physical Chemistry Letters

The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple

(2014) Hua Guo et al.   ACCOUNTS OF CHEMICAL RESEARCH

Identification of Atomic-Level Mechanisms for Gas-Phase X– + CH3Y SN2 Reactions by Combined Experiments and Simulations

(2014) Jing Xie et al.   ACCOUNTS OF CHEMICAL RESEARCH

Multiple transition states and roaming in ion–molecule reactions: A phase space perspective

(2014) Frédéric A.L. Mauguière et al.   CHEMICAL PHYSICS LETTERS

Roaming dynamics in ion-molecule reactions: Phase space reaction pathways and geometrical interpretation

(2014) Frédéric A. L. Mauguière et al.   JOURNAL OF CHEMICAL PHYSICS

Photodissociation dynamics of nitromethane and methyl nitrite by infrared multiphoton dissociation imaging with quasiclassical trajectory calculations: Signatures of the roaming pathway

(2014) Arghya Dey et al.   JOURNAL OF CHEMICAL PHYSICS

Roaming

(2014) Joel M. Bowman   MOLECULAR PHYSICS

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

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

Nonstatistical dynamics on potentials exhibiting reaction path bifurcations and valley-ridge inflection points

(2013) Peter Collins et al.   JOURNAL OF CHEMICAL PHYSICS

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Quasiclassical Trajectory Study of CH3NO2 Decomposition via Roaming Mediated Isomerization Using a Global Potential Energy Surface

(2013) Zahra Homayoon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis

(2012) Matthew R. Siebert et al.   Journal of Chemical Theory and Computation

Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D0 and D1 Potential Energy Surfaces

(2012) Bina Fu et al.   Journal of Chemical Theory and Computation

Topography of cyclopropyl radical ring opening to allyl radical on the CASSCF(3,3) surface: valley-ridge inflection points by Newton trajectories

(2012) Wolfgang Quapp et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Shock Tube Explorations of Roaming Radical Mechanisms: The Decompositions of Isobutane and Neopentane

(2012) R. Sivaramakrishnan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Imaging the molecular channel in acetaldehyde photodissociation: roaming and transition state mechanisms

(2012) L. Rubio-Lago et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

No Straight Path: Roaming in Both Ground- and Excited-State Photolytic Channels of NO3 -> NO + O2

(2012) M. P. Grubb et al.   SCIENCE

Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory

(2012) Manikandan Paranjothy et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Statistical Theory for the Kinetics and Dynamics of Roaming Reactions

(2011) Stephen J. Klippenstein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Protein Dynamics and Enzymatic Chemical Barrier Passage

(2011) Dimitri Antoniou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Competition between Reaction and Intramolecular Energy Redistribution in Solution: Observation and Nature of Nonstatistical Dynamics in the Ozonolysis of Vinyl Ethers

(2011) Larisa Mae M. Quijano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Need for Enzymatic Steering in Abietic Acid Biosynthesis: Gas-Phase Chemical Dynamics Simulations of Carbocation Rearrangements on a Bifurcating Potential Energy Surface

(2011) Matthew R. Siebert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamics of the Reaction of Methane with Chlorine Atom on an Accurate Potential Energy Surface

(2011) G. Czako et al.   SCIENCE

Evidence of Roaming Dynamics and Multiple Channels for Molecular Elimination in NO3 Photolysis

(2010) Michael P. Grubb et al.   Journal of Physical Chemistry Letters

Dynamics of 1,3-Dipolar Cycloaddition Reactions of Diazonium Betaines to Acetylene and Ethylene: Bending Vibrations Facilitate Reaction

(2009) Lai Xu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Bent out of shape

(2009) George L. Barnes et al.   Nature Chemistry

Classical trajectory simulations of post-transition state dynamics

(2008) Upakarasamy Lourderaj et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Inverse Temperature Dependent Lifetimes of Transient SN2 Ion-Dipole Complexes

(2008) J. Mikosch et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Control Elements in Dynamically Determined Selectivity on a Bifurcating Surface

(2008) Jacqueline B. Thomas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation

(2008) B. R. Heazlewood et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Imaging Nucleophilic Substitution Dynamics

(2008) J. Mikosch et al.   SCIENCE