Photodissociation of acryloyl chloride at 193 nm: interpretation of the product energy distributions, and new elimination pathways

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

Two HCl-Elimination Channels and Two CO-Formation Channels Detected with Time-Resolved Infrared Emission upon Photolysis of Acryloyl Chloride [CH2CHC(O)Cl] at 193 nm

(2015) Pei-Wen Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

HCN elimination from vinyl cyanide: product energy partitioning, the role of hydrogen–deuterium exchange reactions and a new pathway

(2015) Saulo A. Vázquez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An automated transition state search using classical trajectories initialized at multiple minima

(2015) Emilio Martínez-Núñez   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An automated method to find transition states using chemical dynamics simulations

(2014) Emilio Martínez-Núñez   JOURNAL OF COMPUTATIONAL CHEMISTRY

Algorithms for computer detection of symmetry elements in molecular systems

(2013) Otávio Beruski et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Ab Initio and RRKM Study of the HCN/HNC Elimination Channels from Vinyl Cyanide

(2011) Zahra Homayoon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale

(2011) Fabio Pietrucci et al.   PHYSICAL REVIEW LETTERS

Photodissociation of acryloyl chloride in the gas phase

(2011) ChunFan Yang et al.   Science China-Chemistry

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

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

Reaction Mechanisms of a Photo-Induced [1,3] Sigmatropic Rearrangement via a Nonadiabatic Pathway

(2009) Weiqiang Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics†

(2009) Upakarasamy Lourderaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Internal energy of HCl upon photolysis of 2-chloropropene at 193 nm investigated with time-resolved Fourier-transform spectroscopy and quasiclassical trajectories

(2008) Chih-Min Chang et al.   JOURNAL OF CHEMICAL PHYSICS