Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

(2012) Jingjing Zheng et al.   COMPUTER PHYSICS COMMUNICATIONS

A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H + trans-N2H2 reactions

(2012) Jingjing Zheng et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

(2012) Prasenjit Seal et al.   Journal of Physical Chemistry Letters

How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?

(2011) Xuefei Xu et al.   Journal of Chemical Theory and Computation

Site-Specific Rate Coefficients for Reaction of OH with Ethanol from 298 to 900 K

(2011) Scott A. Carr et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 2. Accurate Thermal Rate Constants

(2011) I. M. Alecu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 1. Accurate Thermochemistry and Barrier Heights

(2011) I. M. Alecu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multipath Variational Transition State Theory: Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical

(2011) Tao Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Canolol: A Promising Chemical Agent against Oxidative Stress

(2011) Annia Galano et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Tunneling and Conformational Flexibility Play Critical Roles in the Isomerization Mechanism of Vitamin D

(2011) Rubén Meana-Pañeda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

(2011) Jingjing Zheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity

(2011) Tao Yu et al.   Chemical Science

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

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

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

(2010) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Rate Constants for the Thermal Decomposition of Ethanol and Its Bimolecular Reactions with OH and D: Reflected Shock Tube and Theoretical Studies

(2010) R. Sivaramakrishnan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Free-Energy Surfaces for Liquid-Phase Reactions and Their Use To Study the Border Between Concerted and Nonconcerted α,β-Elimination Reactions of Esters and Thioesters

(2010) Yongho Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kinetics of hydrogen-transfer isomerizations of butoxyl radicals

(2010) Jingjing Zheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Minimally augmented Karlsruhe basis sets

(2010) Jingjing Zheng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

(2009) Ewa Papajak et al.   Journal of Chemical Theory and Computation

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

(2009) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions

(2009) Rubén Meana-Pañeda et al.   Journal of Chemical Theory and Computation

Ketone photolysis in the presence of oxygen: A useful source of OH for flash photolysis kinetics experiments

(2008) S. A. Carr et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Density Functional Study of Methyl Radical Association Kinetics

(2008) Jingjing Zheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A