67 Publications (Page 3 of 3)
2005
Benchmark calculations of reaction energies, barrier heights, and transition-state geometries for hydrogen abstraction from methanol by a hydrogen atom.Pu, Jingzhi and Truhlar, Donald GThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, vol. 109, (no. 5), pp. 773-8, 2005/Feb/10.
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Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals.Pu, Jingzhi⋅Gao, Jiali and Truhlar, Donald GChemphyschem : a European journal of chemical physics and physical chemistry, vol. 6, (no. 9), pp. 1853-65, 2005/Sep/5.
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Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase.Pu, Jingzhi⋅Ma, Shuhua⋅Garcia-Viloca, Mireia⋅Gao, Jiali⋅Truhlar, Donald G and Kohen, AmnonJournal of the American Chemical Society, vol. 127, (no. 42), pp. 14879-86, 2005/Oct/26.
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Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase.Pu, Jingzhi⋅Ma, Shuhua⋅Gao, Jiali and Truhlar, Donald GThe journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, vol. 109, (no. 18), pp. 8551-6, 2005/May/12.
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Temperature dependence of carbon-13 kinetic isotope effects of importance to global climate change.Lin, Hai⋅Lin, H⋅Zhao, Yan⋅ZHAO, Y⋅ELLINGSON, BA⋅Ellingson, Benjamin A⋅al.⋅Pu, Jingzhi and Truhlar, Donald GJournal of the American Chemical Society, vol. 127, (no. 9), pp. 2830-1, 2005/Mar/9.
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Use of Block Hessians for the Optimization of Molecular GeometriesPu, Jingzhi⋅Pu, Jingzhi⋅Truhlar, Donald G and Truhlar, Donald G.Journal of Chemical Theory and Computation, vol. 1, (no. 1), pp. 60, 20050111.
| Journal Article
2004
Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier HeightsDybala-Defratyka, Agnieszka⋅Paneth, Piotr⋅Pu, Jingzhi and Truhlar, Donald GThe Journal of Physical Chemistry A, vol. 108, (no. 13), pp. 2486, 20040401.
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Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) MethodPu, Jingzhi⋅Gao, Jiali and Truhlar, Donald GThe Journal of Physical Chemistry A, vol. 108, (no. 25), pp. 5463, 20040624.
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Efficient Molecular Mechanics for Chemical Reactions: Multiconfiguration Molecular Mechanics Using Partial Electronic Structure HessiansLin, Hai⋅Lin, H⋅PU, JZ⋅Pu, Jingzhi⋅ALBU, TV⋅Albu, Titus V⋅Truhlar, Donald G and al.The Journal of Physical Chemistry A, vol. 108, (no. 18), pp. 4124, 20040506.
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Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree−Fock Wave Functions with Molecular MechanicsPu, Jingzhi⋅Gao, Jiali and Truhlar, Donald GThe Journal of Physical Chemistry A, vol. 108, (no. 4), pp. 650, 20040129.
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Tests of second-generation and third-generation density functionals for thermochemical kineticsElectronic supplementary information (ESI) available: Mean errors for pure and hybrid DFT methods. See http://www.rsc.org/suppdata/cp/b3/b316260eZhao, Yan⋅Pu, Jingzhi⋅Lynch, Benjamin J and Truhlar, Donald GPhysical Chemistry Chemical Physics, vol. 6, (no. 4), pp. 676, 20040210.
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2003
Lateral confinement of image electron wave function by an interfacial dipole latticeDutton, Gregory⋅Pu, Jingzhi⋅Truhlar, Donald G and Zhu, X.-YThe Journal of Chemical Physics, vol. 118, (no. 10), pp. 4340, 2003-03-08.
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2002
Parametrized direct dynamics study of rate constants of H with CH4 from 250 to 2400 KPu, Jingzhi and Truhlar, Donald GThe Journal of Chemical Physics, vol. 116, (no. 4), pp. 1478, 2002-01-22.
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Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reactionPu, Jingzhi and Truhlar, Donald GThe Journal of Chemical Physics, vol. 117, (no. 23), pp. 10687, 2002-12-15.
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Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature intervalPu, Jingzhi and Truhlar, Donald GThe Journal of Chemical Physics, vol. 117, (no. 4), pp. 1481, 2002-07-22.
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Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH sub(4) arrow right H sub(2)+CH sub(3) in an extended temperature intervalPu, Jingzhi and Truhlar, DonaldJournal of Chemical Physics, vol. 117, (no. 4), pp. 1481, 20020722.
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2001
Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom systemPu, Jingzhi⋅Corchado, José C and Truhlar, Donald GThe Journal of Chemical Physics, vol. 115, (no. 13), pp. 6267, 2001-10-00.
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