Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O

Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion–silane and silylene anion–silane polymerization reactions

(2015) Junwei Lucas Bao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energy

(2015) Junwei Lucas Bao et al.   Chemical Science

Prediction of Experimentally Unavailable Product Branching Ratios for Biofuel Combustion: The Role of Anharmonicity in the Reaction of Isobutanol with OH

(2014) Jingjing Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential

(2013) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

A comprehensive chemical kinetic combustion model for the four butanol isomers

(2012) S. Mani Sarathy et al.   COMBUSTION AND FLAME

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

(2012) Jingjing Zheng et al.   FARADAY DISCUSSIONS

Multistructural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon-2 of 2-Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharmonicity

(2012) Xuefei Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon-1 in n-Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multistructural Variational Transition-State Theory with Multidimensional Tunneling

(2012) I. M. Alecu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Kinetics of the Hydrogen Atom Abstraction Reactions from 1-Butanol by Hydroxyl Radical: Theory Matches Experiment and More

(2012) Prasenjit Seal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

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

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

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

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

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