List of works - Jingjing Zheng

A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects

scientific article published on 01 January 2008

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

scientific article published in May 2012

Army ants tunneling for classical simulations

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 Mult

article published in 2012

Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions

scientific article published on 24 June 2013

Common system setup for the entire catalytic cycle of cytochrome P450(cam) in quantum mechanical/molecular mechanical studies.

scientific article published in October 2007

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

scientific article published on 20 August 2010

Density functional approximations for charge transfer excitations with intermediate spatial overlap

Density functional study of methyl radical association kinetics.

scientific article published on 25 October 2008

Dipole moment and rovibrational intensities in the electronic ground state of NH3: bridging the gap between ab initio theory and spectroscopic experiment

scientific article published in March 2005

Direct dynamics study of hydrogen-transfer isomerization of 1-pentyl and 1-hexyl radicals

scientific article

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

Global analytical potential energy surface for the electronic ground state of NH3 from high level ab initio calculations.

scientific article published in August 2013

Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations

scientific article published on 3 June 2013

Kinetics of hydrogen-transfer isomerizations of butoxyl radicals

scientific article published on 25 May 2010

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

scientific article published on 4 January 2018

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

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

Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4′-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling†

Minimally augmented Karlsruhe basis sets

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

article

Multi-structural thermodynamics of C-H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicals

scientific article published on 10 October 2011

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

article

Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity

article published in 2012

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

Multireference Model Chemistries for Thermochemical Kinetics

article

New Features in the Catalytic Cycle of Cytochrome P450 during the Formation of Compound I from Compound 0

scientific article published on 01 October 2005

Phase space prediction of product branching ratios: canonical competitive nonstatistical model

scientific article published in November 2009

Potential-energy surface for the electronic ground state of NH3 up to 20000cm−1 above equilibrium

article by Sergei N Yurchenko et al published October 2005 in Journal of Chemical Physics

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

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

scientific article published in 2014

QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam.

scientific article

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

scientific article published on 11 February 2013

Quantum and Molecular Mechanical Study of the First Proton Transfer in the Catalytic Cycle of Cytochrome P450cam and Its Mutant D251N

Reactions of hydrogen atom with hydrogen peroxide

scientific article

Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics

scientific article published in March 2007

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

Rotation–vibration motion of pyramidal XY3molecules described in the Eckart frame: Theory and application to NH3

article

Statistical thermodynamics of the isomerization reaction between n-heptane and isoheptane.

scientific article published on 25 November 2011

Tests of the RPBE, revPBE, tau-HCTHhyb, omegaB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis.

scientific article published in April 2010

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

scientific article published on 23 March 2009

List of works by Jingjing Zheng

A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects

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

Army ants tunneling for classical simulations

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 Mult

Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions

Common system setup for the entire catalytic cycle of cytochrome P450(cam) in quantum mechanical/molecular mechanical studies.

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

Density functional approximations for charge transfer excitations with intermediate spatial overlap

Density functional study of methyl radical association kinetics.

Dipole moment and rovibrational intensities in the electronic ground state of NH3: bridging the gap between ab initio theory and spectroscopic experiment

Direct dynamics study of hydrogen-transfer isomerization of 1-pentyl and 1-hexyl radicals

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

Global analytical potential energy surface for the electronic ground state of NH3 from high level ab initio calculations.

Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations

Kinetics of hydrogen-transfer isomerizations of butoxyl radicals

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

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

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

Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4′-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling†

Minimally augmented Karlsruhe basis sets

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

Multi-structural thermodynamics of C-H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicals

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

Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity

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

Multireference Model Chemistries for Thermochemical Kinetics

New Features in the Catalytic Cycle of Cytochrome P450 during the Formation of Compound I from Compound 0

Phase space prediction of product branching ratios: canonical competitive nonstatistical model

Potential-energy surface for the electronic ground state of NH3 up to 20000cm−1 above equilibrium

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

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

QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam.

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

Quantum and Molecular Mechanical Study of the First Proton Transfer in the Catalytic Cycle of Cytochrome P450cam and Its Mutant D251N

Reactions of hydrogen atom with hydrogen peroxide

Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics

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

Rotation–vibration motion of pyramidal XY3molecules described in the Eckart frame: Theory and application to NH3

Statistical thermodynamics of the isomerization reaction between n-heptane and isoheptane.

Tests of the RPBE, revPBE, tau-HCTHhyb, omegaB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis.

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

Thermochemical Kinetics of Hydrogen-Atom Transfers between Methyl, Methane, Ethynyl, Ethyne, and Hydrogen