Jingjing Zheng - Dissemin

All papers authored by Jingjing Zheng

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2014 Jingjing Zheng

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

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Jingjing Zheng

, Xuefei Xu, Rubén Meana-Pañeda, Donald G. Truhlar

Army ants tunneling for classical simulations

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2013 Jingjing Zheng

, Rubén Meana-Pañeda, Donald G. Truhlar

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

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Roberto Marquardt, Kenneth Sagui, Jingjing Zheng

, Walter Thiel, David Luckhaus, Sergey Yurchenko, Fabio Mariotti, Martin Quack

Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level ab Initio Calculations

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Jingjing Zheng

, Donald G. Truhlar

Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations

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Junming Ho

, Jingjing Zheng

, Ruben Meana-Pañeda, Donald G. Truhlar

, Eun Jung Ko

, Gregory Paul Savage, Craig McKenzie Williams, Michelle Louise Coote, John Tsanaktsidis

Chloroform as a Hydrogen Atom Donor in Barton Reductive Decarboxylation Reactions

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Jingjing Zheng

, Donald G. Truhlar

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

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Jingjing Zheng

, Prasenjit Seal, Donald G. Truhlar

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

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

2012 I. M. Alecu, Jingjing Zheng

, Ewa Papajak, Tao Yu, Donald G. Truhlar

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

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Jingjing Zheng

, Steven L. Mielke, Kenneth L. Clarkson, Donald G. Truhlar

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

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Xuefei Xu, Ewa Papajak, Jingjing Zheng

, Donald G. Truhlar

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

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Jingjing Zheng

, Donald G. Truhlar

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

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Jingjing Zheng

, Roberta J. Rocha, Marina Pelegrini, Luiz F. A. Ferrão, Edson F. V. Carvalho, Orlando Roberto-Neto, Francisco B. C. Machado, Donald G. Truhlar

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

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2011 Tao Yu, Jingjing Zheng

, Donald G. Truhlar

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

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Jingjing Zheng

, Tao Yu

, Donald G. Truhlar

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

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Ewa Papajak, Jingjing Zheng

, Xuefei Xu, Hannah R. Leverentz, Donald G. Truhlar

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

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Tao Yu, Jingjing Zheng

, Donald G. Truhlar

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

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Jingjing Zheng

, Tao Yu

, Donald G. Truhlar

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

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Jingjing Zheng

, Ewa Papajak, Tao Yu

, I. M. Alecu, Steven L. Mielke, Donald G. Truhlar

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

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2010 Jingjing Zheng

, Xuefei Xu, Donald G. Truhlar

Minimally augmented Karlsruhe basis sets

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All papers authored by Jingjing Zheng