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

Alcohol combustion chemistry

(2014) S. Mani Sarathy et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

The predictive capability of an automatically generated combustion chemistry mechanism: Chemical structures of premixed iso-butanol flames

(2013) Nils Hansen et al.   COMBUSTION AND FLAME

Combustion and pyrolysis of iso-butanol: Experimental and chemical kinetic modeling study

(2013) Shamel S. Merchant et al.   COMBUSTION AND FLAME

MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential

(2013) Jingjing Zheng et al.   COMPUTER PHYSICS COMMUNICATIONS

Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations

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

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

A shock tube and chemical kinetic modeling study of the pyrolysis and oxidation of butanols

(2012) Kenji Yasunaga et al.   COMBUSTION AND FLAME

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

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

(2012) Jingjing Zheng et al.   FARADAY DISCUSSIONS

What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights?

(2012) Ewa Papajak et al.   JOURNAL OF CHEMICAL PHYSICS

High-Temperature Rate Constant Determination for the Reaction of OH with iso-Butanol

(2012) Genny A. Pang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental Determination of the High-Temperature Rate Constant for the Reaction of OH with sec-Butanol

(2012) Genny A. Pang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2reactions

(2012) Jingjing Zheng et al.   Chemical Science

Renewable Oxygenate Blending Effects on Gasoline Properties

(2011) Earl Christensen et al.   ENERGY & FUELS

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

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

Measurements of the reaction of OH with n-butanol at high-temperatures

(2010) Subith S. Vasu et al.   CHEMICAL PHYSICS LETTERS

An experimental and kinetic modeling study of combustion of isomers of butanol

(2010) Roberto Grana et al.   COMBUSTION AND FLAME

Efficient Diffuse Basis Sets for Density Functional Theory

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

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

Influence of Hydrogen Bonding on Hydrogen-Atom Abstraction Reactions of Dehydropyridinium Cations in the Gas Phase

(2010) Anthony Adeuya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Kinetics of hydrogen-transfer isomerizations of butoxyl radicals

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

A study of the ground and excited states of Al3 and Al3−. II. Computational analysis of the 488nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy

(2009) Stephen R. Miller et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Hydrogen bonding analysis of glycerol aqueous solutions: A molecular dynamics simulation study

(2009) Cong Chen et al.   JOURNAL OF MOLECULAR LIQUIDS

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