- About
- Selected Publications
Senior Scientist, Gaussian Inc.
Research Associate, University of Minnesota
Postdoc, Max-Planck-Institut für Kohlenforschung, Germany
B.Sc. and Ph.D., University of Science and Technology of China
Research Interests
- Quantum mechanical methods
- Quantum-mechanical/molecular-mechanical methods
- Variational transition state theory
- Molecular dynamic simulation methods
- Xu, X.; Zheng, J. J.; Truhlar, D. G. J. “Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations”, J. Am. Chem. Soc., 2015, 137, 8026–8029.
- Seal, P.; Zheng, J. J; Truhlar, D. G. “Entropic Effects on the Free Energies of Clusters in Silane Plasmas”, J. Phys. Chem. C, 2015, 119, 10085–10101.
- Xu, X.; Zheng, J. J.; Yang, K. R.; Truhlar, D. G. “Photodissociation Dynamics of Phenol: Multi-State Trajectory Simulations including Tunneling”, J. Am. Chem. Soc., 2014, 36, 16378-16386.
- Yang, K. R.; Xu, X.; Zheng, J. J.; Truhlar, D. G. “Full-Dimensional Potentials and State Couplings and Multidimensional Tunneling Calculations for the Photodissociation of Phenol”, Chem. Sci., 2014, 5, 4661-4580.
- Zheng, J. J.; Meana-Pañeda, R.; Truhlar, D. G. “Including Tunneling in Non-Born-Oppenheimer Simulations”, J. Phys. Chem. Lett, 2014, 5, 2039-2043.
- Zheng, J. J.; Meana-Pañeda, R.; Truhlar, D. G. “Prediction of Experimentally Unavailable Product Branching Ratios for Biofuel Combustion: The Role of Anharmonicity in the Reaction of Isobutanol with OH”, J. Am. Chem. Soc., 2014, 136, 5150-5160. (Selected for a JACS spotlight – see dx.doi.org/10.1021/ja503143p)
- Zheng, J. J.; Xu, X.; Meana-Pañeda, R.; Truhlar, D. G. “Army Ants Tunneling for Classical Simulations”, Chem. Sci., 2014, 5, 2091-2099.
- Ho, J; Zheng, J. J.; Meana-Pañeda, R.; Truhlar, D. G.; Ko, E. J.; Savage, G. P.; Williams, C. M.; Coote, M. L.; Tsanaktsidis, J. “Chloroform as a Hydrogen Atom Donor in Barton Reductive Decarboxylation Reactions”, J. Org. Chem., 2013, 78, 6677-6687.
- Zheng, J. J.; Truhlar, D. G. “Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations”, J. Chem. Theory Comput., 2013, 9, 2875-2881.
- Marquardt, R.; Sagui, K.; Zheng, J. J.; Thiel, W.; Luckhaus, D.; Yurchenko, S.; Mariotti, F.; Quack, M. “A Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level Ab Initio Calculations”, J. Phys. Chem. A, 2013, 117, 7502-7522.
- Zheng, J. J.; Truhlar, D. G. “Quantum Thermochemistry: Multi-Structural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential”, J. Chem. Theory Comp., 2013, 9, 1356-1367.
Last update: 28 February 2020
