| Year |
Citation |
Score |
| 2023 |
Chen W, Zhang P, Truhlar DG, Zheng J, Xu X. Correction to "Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions". Journal of Chemical Theory and Computation. 19: 2697-2698. PMID 37121224 DOI: 10.1021/acs.jctc.3c00272 |
0.349 |
|
| 2022 |
Chen W, Zhang P, Truhlar DG, Zheng J, Xu X. Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions. Journal of Chemical Theory and Computation. PMID 36441527 DOI: 10.1021/acs.jctc.2c00952 |
0.408 |
|
| 2018 |
Gao LG, Zheng J, Fernandez-Ramos A, Truhlar DG, Xu X. Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures. Journal of the American Chemical Society. PMID 29299932 DOI: 10.1021/Jacs.7B12773 |
0.497 |
|
| 2016 |
Bao JL, Zheng J, Truhlar DG. Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory. Journal of the American Chemical Society. PMID 26841076 DOI: 10.1021/Jacs.5B11938 |
0.739 |
|
| 2015 |
Zheng J, Oyedepo GA, Truhlar DG. Kinetics of the Hydrogen Abstraction Reaction From 2-Butanol by OH Radical. The Journal of Physical Chemistry. A. PMID 26348649 DOI: 10.1021/Acs.Jpca.5B06121 |
0.471 |
|
| 2015 |
Xu X, Zheng J, Truhlar DG. Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations. Journal of the American Chemical Society. 137: 8026-9. PMID 26081988 DOI: 10.1021/Jacs.5B04845 |
0.444 |
|
| 2015 |
Seal P, Zheng J, Truhlar DG. Entropic effects on the free energies of clusters in silane plasmas Journal of Physical Chemistry C. 119: 10085-10101. DOI: 10.1021/Acs.Jpcc.5B00923 |
0.669 |
|
| 2014 |
Zheng J, Meana-Pañeda R, Truhlar DG. Including Tunneling in Non-Born-Oppenheimer Simulations. The Journal of Physical Chemistry Letters. 5: 2039-43. PMID 26273892 DOI: 10.1021/Jz500653M |
0.472 |
|
| 2014 |
Xu X, Zheng J, Yang KR, Truhlar DG. Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling. Journal of the American Chemical Society. 136: 16378-86. PMID 25348802 DOI: 10.1021/Ja509016A |
0.596 |
|
| 2014 |
Zheng J, Meana-Pañeda R, Truhlar DG. Prediction of experimentally unavailable product branching ratios for biofuel combustion: the role of anharmonicity in the reaction of isobutanol with OH. Journal of the American Chemical Society. 136: 5150-60. PMID 24650093 DOI: 10.1021/Ja5011288 |
0.531 |
|
| 2014 |
Yang KR, Xu X, Zheng J, Truhlar DG. Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol Chemical Science. 5: 4661-4680. DOI: 10.1039/C4Sc01967A |
0.607 |
|
| 2014 |
Zheng J, Xu X, Meana-Pañeda R, Truhlar DG. Army ants tunneling for classical simulations Chemical Science. 5: 2091-2099. DOI: 10.1039/C3Sc53290A |
0.449 |
|
| 2013 |
Zheng J, Truhlar DG. Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential. Journal of Chemical Theory and Computation. 9: 1356-67. PMID 26587598 DOI: 10.1021/Ct3010722 |
0.529 |
|
| 2013 |
Zheng J, Truhlar DG. Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations. Journal of Chemical Theory and Computation. 9: 2875-81. PMID 26583971 DOI: 10.1021/Ct400231Q |
0.565 |
|
| 2013 |
Ho J, Zheng J, Meana-Pañeda R, Truhlar DG, Ko EJ, Savage GP, Williams CM, Coote ML, Tsanaktsidis J. Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions. The Journal of Organic Chemistry. 78: 6677-87. PMID 23731255 DOI: 10.1021/Jo400927Y |
0.443 |
|
| 2013 |
Marquardt R, Sagui K, Zheng J, Thiel W, Luckhaus D, Yurchenko S, Mariotti F, Quack M. Global analytical potential energy surface for the electronic ground state of NH3 from high level ab initio calculations. The Journal of Physical Chemistry. A. 117: 7502-22. PMID 23688044 DOI: 10.1021/Jp4016728 |
0.562 |
|
| 2013 |
Zheng J, Seal P, Truhlar DG. Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: Butanal + HO 2 reactions Chemical Science. 4: 200-212. DOI: 10.1039/C2Sc21090H |
0.646 |
|
| 2013 |
Zheng J, Meana-Pañeda R, Truhlar DG. MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential Computer Physics Communications. DOI: 10.1016/J.Cpc.2013.03.011 |
0.513 |
|
| 2012 |
Zheng J, Truhlar DG. Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions. Faraday Discussions. 157: 59-88; discussion 11. PMID 23230764 DOI: 10.1039/C2Fd20012K |
0.515 |
|
| 2012 |
Alecu IM, Zheng J, Papajak E, Yu T, Truhlar DG. 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. The Journal of Physical Chemistry. A. 116: 12206-13. PMID 23151032 DOI: 10.1021/Jp308460Y |
0.645 |
|
| 2012 |
Zheng J, Rocha RJ, Pelegrini M, Ferrão LF, Carvalho EF, Roberto-Neto O, Machado FB, Truhlar DG. A product branching ratio controlled by vibrational adiabaticity and variational effects: kinetics of the H + trans-N2H2 reactions. The Journal of Chemical Physics. 136: 184310. PMID 22583290 DOI: 10.1063/1.4707734 |
0.523 |
|
| 2012 |
Xu X, Papajak E, Zheng J, Truhlar DG. 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. Physical Chemistry Chemical Physics : Pccp. 14: 4204-16. PMID 22354148 DOI: 10.1039/C2Cp23692C |
0.544 |
|
| 2012 |
Yu T, Zheng J, Truhlar DG. Multipath variational transition state theory: rate constant of the 1,4-hydrogen shift isomerization of the 2-cyclohexylethyl radical. The Journal of Physical Chemistry. A. 116: 297-308. PMID 22126663 DOI: 10.1021/Jp209146B |
0.626 |
|
| 2012 |
Yu T, Zheng J, Truhlar DG. Statistical thermodynamics of the isomerization reaction between n-heptane and isoheptane. Physical Chemistry Chemical Physics : Pccp. 14: 482-94. PMID 22119933 DOI: 10.1039/C1Cp22578B |
0.584 |
|
| 2012 |
Zheng J, Mielke SL, Clarkson KL, Truhlar DG. MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity Computer Physics Communications. 183: 1803-1812. DOI: 10.1016/J.Cpc.2012.03.007 |
0.693 |
|
| 2011 |
Papajak E, Zheng J, Xu X, Leverentz HR, Truhlar DG. Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions. Journal of Chemical Theory and Computation. 7: 3027-34. PMID 26598144 DOI: 10.1021/Ct200106A |
0.77 |
|
| 2011 |
Zheng J, Yu T, Truhlar DG. Multi-structural thermodynamics of C-H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicals. Physical Chemistry Chemical Physics : Pccp. 13: 19318-24. PMID 21984114 DOI: 10.1039/C1Cp21829H |
0.61 |
|
| 2011 |
Zheng J, Yu T, Papajak E, Alecu IM, Mielke SL, Truhlar DG. Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation. Physical Chemistry Chemical Physics : Pccp. 13: 10885-907. PMID 21562655 DOI: 10.1039/C0Cp02644A |
0.695 |
|
| 2011 |
Yu T, Zheng J, Truhlar DG. Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity Chemical Science. 2: 2199-2213. DOI: 10.1039/C1Sc00225B |
0.629 |
|
| 2011 |
Papajak E, Zheng J, Xu X, Leverentz HR, Truhlar DG. Perspectives on basis sets beautiful: Seasonal plantings of diffuse basis functions Journal of Chemical Theory and Computation. 7: 3027-3034. DOI: 10.1021/ct200106a |
0.702 |
|
| 2010 |
Alecu IM, Zheng J, Zhao Y, Truhlar DG. Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries. Journal of Chemical Theory and Computation. 6: 2872-87. PMID 26616087 DOI: 10.1021/Ct100326H |
0.494 |
|
| 2010 |
Li R, Zheng J, Truhlar DG. Density functional approximations for charge transfer excitations with intermediate spatial overlap. Physical Chemistry Chemical Physics : Pccp. 12: 12697-701. PMID 20733991 DOI: 10.1039/C0Cp00549E |
0.522 |
|
| 2010 |
Zheng J, Truhlar DG. Kinetics of hydrogen-transfer isomerizations of butoxyl radicals. Physical Chemistry Chemical Physics : Pccp. 12: 7782-93. PMID 20502781 DOI: 10.1039/B927504E |
0.56 |
|
| 2010 |
Yang K, Zheng J, Zhao Y, Truhlar DG. 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 Journal of Chemical Physics. 132: 164117. PMID 20441268 DOI: 10.1063/1.3382342 |
0.593 |
|
| 2010 |
Zheng J, Xu X, Truhlar DG. Minimally augmented Karlsruhe basis sets Theoretical Chemistry Accounts. 128: 295-305. DOI: 10.1007/S00214-010-0846-Z |
0.497 |
|
| 2009 |
Kim Y, Marenich AV, Zheng J, Kim KH, Kołodziejska-Huben M, Rostkowski M, Paneth P, Truhlar DG. 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. Journal of Chemical Theory and Computation. 5: 59-67. PMID 26609820 DOI: 10.1021/Ct800345J |
0.544 |
|
| 2009 |
Papajak E, Leverentz HR, Zheng J, Truhlar DG. Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ. Journal of Chemical Theory and Computation. 5: 1197-202. PMID 26609710 DOI: 10.1021/Ct800575Z |
0.747 |
|
| 2009 |
Zheng J, Zhao Y, Truhlar DG. The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights. Journal of Chemical Theory and Computation. 5: 808-21. PMID 26609587 DOI: 10.1021/Ct800568M |
0.572 |
|
| 2009 |
Papajak E, Leverentz HR, Zheng J, Truhlar DG. Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ. Journal of Chemical Theory and Computation. 5: 3330. PMID 26602513 DOI: 10.1021/Ct9004905 |
0.719 |
|
| 2009 |
Zheng J, Papajak E, Truhlar DG. Phase space prediction of product branching ratios: canonical competitive nonstatistical model. Journal of the American Chemical Society. 131: 15754-60. PMID 19810722 DOI: 10.1021/Ja904405V |
0.53 |
|
| 2009 |
Zheng J, Truhlar DG. Direct dynamics study of hydrogen-transfer isomerization of 1-pentyl and 1-hexyl radicals. The Journal of Physical Chemistry. A. 113: 11919-25. PMID 19610663 DOI: 10.1021/Jp903345X |
0.552 |
|
| 2009 |
Papajak E, Leverentz HR, Zheng J, Truhlar DG. Efficient diffuse basis sets: Cc-pVxZ+ and maug-cc-pVxZ Journal of Chemical Theory and Computation. 5: 1197-1202. DOI: 10.1021/ct800575z |
0.708 |
|
| 2008 |
Tishchenko O, Zheng J, Truhlar DG. Multireference Model Chemistries for Thermochemical Kinetics. Journal of Chemical Theory and Computation. 4: 1208-19. PMID 26631697 DOI: 10.1021/Ct800077R |
0.572 |
|
| 2008 |
Zheng J, Zhang S, Truhlar DG. Density functional study of methyl radical association kinetics. The Journal of Physical Chemistry. A. 112: 11509-13. PMID 18950142 DOI: 10.1021/Jp806617M |
0.551 |
|
| 2008 |
Wang D, Zheng J, Shaik S, Thiel W. Quantum and molecular mechanical study of the first proton transfer in the catalytic cycle of cytochrome P450cam and its mutant D251N. The Journal of Physical Chemistry. B. 112: 5126-38. PMID 18386859 DOI: 10.1021/Jp074958T |
0.468 |
|
| 2008 |
Zheng J, Gour JR, Lutz JJ, W?och M, Piecuch P, Truhlar DG. 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. The Journal of Chemical Physics. 128: 044108. PMID 18247931 DOI: 10.1063/1.2825596 |
0.514 |
|
| 2007 |
Zheng J, Zhao Y, Truhlar DG. Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics. Journal of Chemical Theory and Computation. 3: 569-82. PMID 26637036 DOI: 10.1021/Ct600281G |
0.584 |
|
| 2007 |
Ellingson BA, Theis DP, Tishchenko O, Zheng J, Truhlar DG. Reactions of hydrogen atom with hydrogen peroxide. The Journal of Physical Chemistry. A. 111: 13554-66. PMID 18052356 DOI: 10.1021/Jp077379X |
0.79 |
|
| 2007 |
Zheng J, Zhao Y, Truhlar DG. Thermochemical kinetics of hydrogen-atom transfers between methyl, methane, ethynyl, ethyne, and hydrogen. The Journal of Physical Chemistry. A. 111: 4632-42. PMID 17488099 DOI: 10.1021/Jp070252N |
0.578 |
|
| 2007 |
Zheng J, Altun A, Thiel W. Common system setup for the entire catalytic cycle of cytochrome P450(cam) in quantum mechanical/molecular mechanical studies. Journal of Computational Chemistry. 28: 2147-58. PMID 17450550 DOI: 10.1002/Jcc.20701 |
0.494 |
|
| 2006 |
Zheng J, Wang D, Thiel W, Shaik S. QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam. Journal of the American Chemical Society. 128: 13204-15. PMID 17017800 DOI: 10.1021/Ja063439L |
0.488 |
|
| 2005 |
Kumar D, Hirao H, De Visser SP, Zheng J, Wang D, Thiel W, Shaik S. New features in the catalytic cycle of cytochrome P450 during the formation of Compound I from Compound 0 Journal of Physical Chemistry B. 109: 19946-19951. PMID 16853579 DOI: 10.1021/Jp054754H |
0.503 |
|
| 2005 |
Yurchenko SN, Zheng J, Lin H, Jensen P, Thiel W. Potential-energy surface for the electronic ground state of NH3 up to 20,000 cm-1 above equilibrium. The Journal of Chemical Physics. 123: 134308. PMID 16223289 DOI: 10.1063/1.2047572 |
0.635 |
|
| 2005 |
Yurchenko SN, Carvajal M, Lin H, Zheng J, Thiel W, Jensen P. Dipole moment and rovibrational intensities in the electronic ground state of NH3: bridging the gap between ab initio theory and spectroscopic experiment. The Journal of Chemical Physics. 122: 104317. PMID 15836325 DOI: 10.1063/1.1862620 |
0.624 |
|
| 2005 |
Yurchenko ∥ SN, Carvajal M, Jensen * P, Lin ⊥ H, Zheng J, Thiel * W. Rotation–vibration motion of pyramidal XY3molecules described in the Eckart frame: Theory and application to NH3 Molecular Physics. 103: 359-378. DOI: 10.1080/002689705412331517255 |
0.389 |
|
| 2002 |
Zheng J, He S, Ding Y, Hao L, Wang X, Hu S, Zhu Q. Absolute local mode vibrational band intensities of AsH3 Chemical Physics Letters. 352: 435-440. DOI: 10.1016/S0009-2614(02)00008-8 |
0.36 |
|
| 2001 |
Ding Y, He SG, Zheng J, Hu SM, Wang XH, Zhu QS. Overtone spectrum and the Fermi resonance of the SiH chromophore in SiHCl3 Molecular Physics. 99: 1669-1678. DOI: 10.1080/00268970110063926 |
0.308 |
|
| 2001 |
ZHENG J, ULENIKOV ON, ONOPENKO GA, BEKHTEREVA ES, HE S, WANG X, HU S, LIN H, ZHU Q. High resolution vibration-rotation spectrum of the D2O molecule in the region near the 2ν1+ ν2+ ν3absorption band Molecular Physics. 99: 931-937. DOI: 10.1080/00268970010028854 |
0.435 |
|
| 2001 |
He S, Zheng J, Hu S, Lin H, Ding Y, Wang X, Zhu Q. The stretching vibrational overtone spectra of PH3: Local mode vibrational analysis, dipole moment surfaces from density functional theory and band intensities The Journal of Chemical Physics. 114: 7018-7026. DOI: 10.1063/1.1352038 |
0.508 |
|
| 2001 |
Ding Y, Ulenikov ON, Bekhtereva ES, Zheng J, He S, Wang X, Hu S, Zhu Q. High-Resolution Rotational Analysis of the Lowest D–O Overtone Bands of Deuterated Hypochlorous Acid: 2ν1 and 3ν1 Journal of Molecular Spectroscopy. 209: 233-241. DOI: 10.1006/Jmsp.2001.8422 |
0.35 |
|
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