Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory
Published 2012 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory
Authors
Keywords
-
Journal
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 3, Issue 3, Pages 296-316
Publisher
Wiley
Online
2012-11-18
DOI
10.1002/wcms.1132
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
- Seemingly Anomalous Angular Distributions in H + D2 Reactive Scattering
- (2012) J. Jankunas et al. SCIENCE
- Fragmentation and reactivity in collisions of protonated diglycine with chemically modified perfluorinated alkylthiolate-self-assembled monolayer surfaces
- (2011) George L. Barnes et al. JOURNAL OF CHEMICAL PHYSICS
- Use of Direct Dynamics Simulations to Determine Unimolecular Reaction Paths and Arrhenius Parameters for Large Molecules
- (2011) Li Yang et al. Journal of Chemical Theory and Computation
- Algorithms for Sampling a Quantum Microcanonical Ensemble of Harmonic Oscillators at Potential Minima and Conical Intersections
- (2011) Kyoyeon Park et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Effect of Carbon Chain Length on the Dynamics of Heat Transfer at a Gold/Hydrocarbon Interface: Comparison of Simulation with Experiment
- (2011) Paranjothy Manikandan et al. Journal of Physical Chemistry C
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
- (2010) M. Valiev et al. COMPUTER PHYSICS COMMUNICATIONS
- Higher-accuracy schemes for approximating the Hessian from electronic structure calculations in chemical dynamics simulations
- (2010) H. Wu et al. JOURNAL OF CHEMICAL PHYSICS
- Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations
- (2010) Lipeng Sun et al. JOURNAL OF CHEMICAL PHYSICS
- F− + CH3I → FCH3 + I− Reaction Dynamics. Nontraditional Atomistic Mechanisms and Formation of a Hydrogen-Bonded Complex
- (2010) Jiaxu Zhang et al. Journal of Physical Chemistry Letters
- Model non-equilibrium molecular dynamics simulations of heat transfer from a hot gold surface to an alkylthiolate self-assembled monolayer
- (2010) Yue Zhang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Vibrational frequencies in Car–Parrinello molecular dynamics
- (2010) Sheau Wei Ong et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Trajectory surface-hopping study of methane photodissociation dynamics
- (2009) Maricris D. Lodriguito et al. JOURNAL OF CHEMICAL PHYSICS
- Trajectory integration with potential energy discontinuities
- (2009) Patricia Hurd et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Classical trajectory simulations of post-transition state dynamics
- (2008) Upakarasamy Lourderaj et al. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
- Potential energy surface and unimolecular dynamics of stretched n-butane
- (2008) Upakarasamy Lourderaj et al. JOURNAL OF CHEMICAL PHYSICS
- Inverse Temperature Dependent Lifetimes of Transient SN2 Ion-Dipole Complexes
- (2008) J. Mikosch et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Imaging Nucleophilic Substitution Dynamics
- (2008) J. Mikosch et al. SCIENCE
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now