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Yan Zhao, Ph.D. - Publications

Affiliations: 
2001-2009 Chemistry University of Minnesota, Twin Cities, Minneapolis, MN 
 2009-2016 3D Printing HP Labs, Palo Alto, CA, United States 
 2016-2017 CTO Applied Materials 
 2017- ISMSE Wuhan University of Technology 
 2019- ITS Wuhan University, Wuhan Shi, Hubei Sheng, China 
Area:
Theoretical and Computational Chemistry, Computational Materials Science, Energy and Environmental Materials
Website:
https://publons.com/researcher/1574502/yan-zhao/
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84 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Su Z, He B, Wang XC, Xia LX, Guo YQ, Tang YW, Zhao Y, Hao QL, Yu T, Liu HK. Metal-Organic Framework-Derived Fe-doped Co1.11Te2 Embedded in Nitrogen-Doped Carbon Nanotube for Water Splitting. Chemsuschem. PMID 32667734 DOI: 10.1002/Cssc.202001434  0.325
2020 Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Zhao Y, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997  0.712
2020 Hu Z, He Q, Liu Z, Liu X, Qin M, Wen B, Shi W, Zhao Y, Li Q, Mai L. Facile formation of tetragonal-Nb2O5 microspheres for high-rate and stable lithium storage with high areal capacity Chinese Science Bulletin. 65: 1154-1162. DOI: 10.1016/J.Scib.2020.04.011  0.309
2020 Xia L, Liao X, He Q, Wang H, Zhao Y, Truhlar DG. Multistep Reaction Pathway for CO 2 Reduction on Hydride‐Capped Si Nanosheets Chemcatchem. 12: 722-725. DOI: 10.1002/Cctc.201901105  0.366
2019 Zhang W, Liao X, Pan X, Yan M, Li Y, Tian X, Zhao Y, Xu L, Mai L. Superior Hydrogen Evolution Reaction Performance in 2H-MoS to that of 1T Phase. Small (Weinheim An Der Bergstrasse, Germany). e1900964. PMID 31211511 DOI: 10.1002/Smll.201900964  0.317
2019 He Q, Liao X, Xia L, Li Z, Wang H, Zhao Y, Truhlar DG. Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research The Journal of Physical Chemistry C. 123: 20737-20747. DOI: 10.1021/Acs.Jpcc.9B05235  0.551
2018 Zhao Y, Xia L, Liao X, He Q, Zhao MX, Truhlar DG. Extrapolation of high-order correlation energies: the WMS model. Physical Chemistry Chemical Physics : Pccp. PMID 30357169 DOI: 10.1039/C8Cp04973D  0.526
2018 Li Z, He Q, Xu X, Zhao Y, Liu X, Zhou C, Ai D, Xia L, Mai L. A 3D Nitrogen-Doped Graphene/TiN Nanowires Composite as a Strong Polysulfide Anchor for Lithium-Sulfur Batteries with Enhanced Rate Performance and High Areal Capacity. Advanced Materials (Deerfield Beach, Fla.). e1804089. PMID 30259567 DOI: 10.1002/Adma.201804089  0.307
2018 Yuan H, Li J, Yang W, Zhuang Z, Zhao Y, He L, Xu L, Liao X, Zhu R, Mai L. Oxygen Vacancy Determined Highly Efficient Oxygen Reduction in NiCo2O4/Hollow Carbon Spheres. Acs Applied Materials & Interfaces. PMID 29692168 DOI: 10.1021/Acsami.8B01209  0.307
2018 Pang S, Yang X, Cao Z, Zhang Y, Zhao Y, Huang Y. Intermolecular [2 + 2] Cycloaddition/Isomerization of Allenyl Imides and Unactivated Imines for the Synthesis of 1-Azadienes Catalyzed by a Ni(ClO4)2·6H2O Lewis Acid Acs Catalysis. 8: 5193-5199. DOI: 10.1021/Acscatal.8B01454  0.347
2016 Klionsky DJ, Abdelmohsen K, Abe A, Abedin MJ, Abeliovich H, Acevedo Arozena A, Adachi H, Adams CM, Adams PD, Adeli K, Adhihetty PJ, Adler SG, Agam G, Agarwal R, Aghi MK, ... ... Zhao YG, ... ... Zhao Y, ... ... Zhao Y, ... ... Zhao YX, et al. Guidelines for the use and interpretation of assays for monitoring autophagy (3rd edition). Autophagy. 12: 1-222. PMID 26799652 DOI: 10.1080/15548627.2015.1100356  0.387
2015 Wu L, Liu T, Xiao Y, Li X, Zhu Y, Zhao Y, Bao J, Wu C. Polygonatum odoratum lectin induces apoptosis and autophagy by regulation of microRNA-1290 and microRNA-15a-3p in human lung adenocarcinoma A549 cells. International Journal of Biological Macromolecules. PMID 26562549 DOI: 10.1016/j.ijbiomac.2015.11.014  0.326
2015 Wu Z, Zhao Y, Ge X, Mao Y, Tang Z, Shi CX, Chen C, Li Y, Qiu X, Nong G, Huang S, Luo S, Wu S, He W, Zhang M, et al. Simplified HIV Testing and Treatment in China: Analysis of Mortality Rates Before and After a Structural Intervention. Plos Medicine. 12: e1001874. PMID 26348214 DOI: 10.1371/Journal.Pmed.1001874  0.334
2015 Wu X, Yang K, Zhao Y, Sun H, Li G, Ge H. Cobalt-catalysed site-selective intra- and intermolecular dehydrogenative amination of unactivated sp(3) carbons. Nature Communications. 6: 6462. PMID 25753366 DOI: 10.1038/Ncomms7462  0.349
2012 Jacquemin D, Zhao Y, Valero R, Adamo C, Ciofini I, Truhlar DG. Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines. Journal of Chemical Theory and Computation. 8: 1255-9. PMID 26596742 DOI: 10.1021/Ct200721D  0.567
2012 Zhao Y, Ng HT, Peverati R, Truhlar DG. Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods. Journal of Chemical Theory and Computation. 8: 2824-34. PMID 26592123 DOI: 10.1021/Ct300457C  0.759
2012 Luo S, Zhao Y, Truhlar DG. Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L. The Journal of Physical Chemistry Letters. 3: 2975-9. PMID 26292236 DOI: 10.1021/Jz301182A  0.645
2012 Luo S, Zhao Y, Truhlar DG. Improved CO adsorption energies, site preferences, and surface formation energies from a meta-generalized gradient approximation exchange-correlation functional, M06-L Journal of Physical Chemistry Letters. 3: 2975-2979. DOI: 10.1021/jz301182a  0.569
2011 Luo S, Zhao Y, Truhlar DG. Validation of electronic structure methods for isomerization reactions of large organic molecules. Physical Chemistry Chemical Physics : Pccp. 13: 13683-9. PMID 21725572 DOI: 10.1039/C1Cp20834A  0.634
2011 Li R, Zhao Y, Truhlar DG. Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl4 + SiF4 reaction by density functional theory. Chemical Communications (Cambridge, England). 47: 2357-9. PMID 21161109 DOI: 10.1039/C0Cc02845B  0.534
2011 Yang HC, Huang YC, Lan YK, Luh TY, Zhao Y, Truhlar DG. Carbene rotamer switching explains the reverse trans effect in forming the grubbs second-generation olefin metathesis catalyst Organometallics. 30: 4196-4200. DOI: 10.1021/Om200529M  0.43
2011 Peverati R, Zhao Y, Truhlar DG. Generalized gradient approximation that recovers the second-order density-gradient expansion with optimized across-the-board performance Journal of Physical Chemistry Letters. 2: 1991-1997. DOI: 10.1021/Jz200616W  0.751
2011 Zhao Y, Truhlar DG. Density functional theory for reaction energies: Test of meta and hybrid meta functionals, range-separated functionals, and other high-performance functionals Journal of Chemical Theory and Computation. 7: 669-676. DOI: 10.1021/Ct1006604  0.583
2011 Zhao Y, Truhlar DG. Applications and validations of the Minnesota density functionals Chemical Physics Letters. 502: 1-13. DOI: 10.1016/J.Cplett.2010.11.060  0.529
2010 Zhao Y, Ng HT, Hanson E, Dong J, Corti DS, Franses EI. Computation of Nonretarded London Dispersion Coefficients and Hamaker Constants of Copper Phthalocyanine. Journal of Chemical Theory and Computation. 6: 491-8. PMID 26617304 DOI: 10.1021/Ct900431A  0.337
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  0.622
2010 Jacquemin D, Perpète EA, Ciofini I, Adamo C, Valero R, Zhao Y, Truhlar DG. On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies. Journal of Chemical Theory and Computation. 6: 2071-85. PMID 26615935 DOI: 10.1021/Ct100119E  0.46
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  0.739
2010 Zhao Y, Truhlar DG. The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry Reviews in Mineralogy and Geochemistry. 71: 19-37. DOI: 10.2138/Rmg.2010.71.2  0.377
2010 Zhao Y, Truhlar DG. Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations Journal of Chemical Theory and Computation. 6: 1104-1108. DOI: 10.1021/Ct100082Z  0.56
2010 Averkiev BB, Zhao Y, Truhlar DG. Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory☆ Journal of Molecular Catalysis a: Chemical. 324: 80-88. DOI: 10.1016/J.Molcata.2010.03.016  0.573
2009 Zhao Y, Ng HT, Hanson E. Benchmark Data for Noncovalent Interactions in HCOOH···Benzene Complexes and Their Use for Validation of Density Functionals. Journal of Chemical Theory and Computation. 5: 2726-33. PMID 26631785 DOI: 10.1021/Ct900333C  0.447
2009 Zhao Y, Truhlar DG. Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods. Journal of Chemical Theory and Computation. 5: 324-33. PMID 26610108 DOI: 10.1021/Ct800386D  0.528
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  0.716
2009 Zhao Y, Tishchenko O, Gour JR, Li W, Lutz JJ, Piecuch P, Truhlar DG. Thermochemical kinetics for multireference systems: addition reactions of ozone. The Journal of Physical Chemistry. A. 113: 5786-99. PMID 19374412 DOI: 10.1021/Jp811054N  0.544
2009 Zhao Y, Truhlar DG. Calculation of semiconductor band gaps with the M06-L density functional. The Journal of Chemical Physics. 130: 074103. PMID 19239280 DOI: 10.1063/1.3076922  0.497
2008 Zhao Y, Truhlar DG. Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions. Journal of Chemical Theory and Computation. 4: 1849-68. PMID 26620329 DOI: 10.1021/Ct800246V  0.579
2008 Zhao Y, Truhlar DG. Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional. The Journal of Physical Chemistry. A. 112: 6794-9. PMID 18613657 DOI: 10.1021/Jp804583D  0.506
2008 Zhao Y, Truhlar DG. Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound. The Journal of Chemical Physics. 128: 184109. PMID 18532801 DOI: 10.1063/1.2912068  0.583
2008 Zhao Y, Truhlar DG. Computational characterization and modeling of buckyball tweezers: density functional study of concave-convex pi...pi interactions. Physical Chemistry Chemical Physics : Pccp. 10: 2813-8. PMID 18464998 DOI: 10.1039/B717744E  0.488
2008 Zhao Y, Truhlar DG. How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals? The Journal of Physical Chemistry. A. 112: 1095-9. PMID 18211046 DOI: 10.1021/Jp7109127  0.568
2008 Zhao Y, Truhlar DG. Density functionals with broad applicability in chemistry. Accounts of Chemical Research. 41: 157-67. PMID 18186612 DOI: 10.1021/Ar700111A  0.573
2008 Schultz NE, Zhao Y, Truhlar DG. Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations. Journal of Computational Chemistry. 29: 185-9. PMID 17565501 DOI: 10.1002/Jcc.20717  0.758
2008 Zhao Y, Truhlar DG. Comment on “More accurate generalized gradient approximation for solids” Physical Review B. 78. DOI: 10.1103/Physrevb.78.197101  0.488
2008 Zhao Y, Truhlar DG. Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods The Journal of Physical Chemistry C. 112: 6860-6868. DOI: 10.1021/Jp7112363  0.501
2008 Zhao Y, Truhlar DG. A Prototype for Graphene Material Simulation:  Structures and Interaction Potentials of Coronene Dimers The Journal of Physical Chemistry C. 112: 4061-4067. DOI: 10.1021/Jp710918F  0.373
2008 Zhao Y, Truhlar DG. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals Theoretical Chemistry Accounts. 119: 525-525. DOI: 10.1007/S00214-007-0401-8  0.523
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  0.671
2007 Zhao Y, Truhlar DG. Density Functionals for Noncovalent Interaction Energies of Biological Importance. Journal of Chemical Theory and Computation. 3: 289-300. PMID 26627172 DOI: 10.1021/Ct6002719  0.608
2007 Ellingson BA, Pu J, Lin H, Zhao Y, Truhlar DG. Multicoefficient Gaussian-3 calculation of the rate constant for the OH + CH4 reaction and its 12C/13C kinetic isotope effect with emphasis on the effects of coordinate system and torsional treatment. The Journal of Physical Chemistry. A. 111: 11706-17. PMID 17949061 DOI: 10.1021/Jp072843J  0.772
2007 Zhao Y, Truhlar DG. Size-selective supramolecular chemistry in a hydrocarbon nanoring. Journal of the American Chemical Society. 129: 8440-2. PMID 17579412 DOI: 10.1021/Ja071884Q  0.495
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  0.692
2007 Zhao Y, Truhlar DG. Attractive noncovalent interactions in the mechanism of grubbs second-generation Ru catalysts for olefin metathesis. Organic Letters. 9: 1967-70. PMID 17428063 DOI: 10.1021/Ol0705548  0.411
2007 Zhao Y, Truhlar DG. How well can new-generation density functionals describe protonated epoxides where older functionals fail? The Journal of Organic Chemistry. 72: 295-8. PMID 17194116 DOI: 10.1021/Jo061863Z  0.54
2007 Zhao Y, Truhlar DG. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals Theoretical Chemistry Accounts. 120: 215-241. DOI: 10.1007/S00214-007-0310-X  0.572
2006 Zhao Y, Truhlar DG. Assessment of Model Chemistries for Noncovalent Interactions. Journal of Chemical Theory and Computation. 2: 1009-18. PMID 26633060 DOI: 10.1021/Ct060044J  0.484
2006 Lin H, Zhao Y, Tishchenko O, Truhlar DG. Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations. Journal of Chemical Theory and Computation. 2: 1237-54. PMID 26626833 DOI: 10.1021/Ct600171U  0.536
2006 Zhao Y, Schultz NE, Truhlar DG. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. Journal of Chemical Theory and Computation. 2: 364-82. PMID 26626525 DOI: 10.1021/Ct0502763  0.777
2006 Zhao Y, Truhlar DG. Density functional for spectroscopy: no long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states. The Journal of Physical Chemistry. A. 110: 13126-30. PMID 17149824 DOI: 10.1021/Jp066479K  0.509
2006 Zhao Y, Truhlar DG. A density functional that accounts for medium-range correlation energies in organic chemistry. Organic Letters. 8: 5753-5. PMID 17134264 DOI: 10.1021/Ol062318N  0.556
2006 Zhao Y, Truhlar DG. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. The Journal of Chemical Physics. 125: 194101. PMID 17129083 DOI: 10.1063/1.2370993  0.578
2006 Zhao Y, Truhlar DG. Assessment of density functionals for pi systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated Shiff bases. The Journal of Physical Chemistry. A. 110: 10478-86. PMID 16942053 DOI: 10.1021/Jp0630626  0.575
2006 Zhao Y, Truhlar DG. Comparative assessment of density functional methods for 3d transition-metal chemistry. The Journal of Chemical Physics. 124: 224105. PMID 16784261 DOI: 10.1063/1.2202732  0.579
2006 Zhao Y, Truhlar DG. Comparative DFT study of van der Waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers. The Journal of Physical Chemistry. A. 110: 5121-9. PMID 16610834 DOI: 10.1021/Jp060231D  0.482
2006 Chakraborty A, Zhao Y, Lin H, Truhlar DG. Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H + C2H6 reaction. The Journal of Chemical Physics. 124: 044315. PMID 16460170 DOI: 10.1063/1.2132276  0.702
2006 Zhao Y, González-García N, Truhlar DG. Erratum: Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods (Journal of Physical Chemistry A (2005) 109A (2015-2016)) Journal of Physical Chemistry A. 110. DOI: 10.1021/Jp061040D  0.422
2005 Zhao Y, Truhlar DG. Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory. Journal of Chemical Theory and Computation. 1: 415-32. PMID 26641508 DOI: 10.1021/Ct049851D  0.517
2005 Zhao Y, Tishchenko O, Truhlar DG. How well can density functional methods describe hydrogen bonds to pi acceptors? The Journal of Physical Chemistry. B. 109: 19046-51. PMID 16853454 DOI: 10.1021/Jp0534434  0.512
2005 Zhao Y, Truhlar DG. Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methods. The Journal of Physical Chemistry. A. 109: 6624-7. PMID 16834013 DOI: 10.1021/Jp052571P  0.559
2005 Zhao Y, Truhlar DG. Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions. The Journal of Physical Chemistry. A. 109: 5656-67. PMID 16833898 DOI: 10.1021/Jp050536C  0.542
2005 Schultz NE, Zhao Y, Truhlar DG. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations. The Journal of Physical Chemistry. A. 109: 4388-403. PMID 16833770 DOI: 10.1021/Jp0504468  0.774
2005 Zhao Y, Truhlar DG. Multicoefficient extrapolated density functional theory studies of pi...pi interactions: the benzene dimer. The Journal of Physical Chemistry. A. 109: 4209-12. PMID 16833747 DOI: 10.1021/Jp050932V  0.54
2005 Zhao Y, González-García N, Truhlar DG. Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods. The Journal of Physical Chemistry. A. 109: 2012-8. PMID 16833536 DOI: 10.1021/Jp045141S  0.555
2005 Lynch BJ, Zhao Y, Truhlar DG. The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods. The Journal of Physical Chemistry. A. 109: 1643-9. PMID 16833489 DOI: 10.1021/Jp045847M  0.708
2005 Schultz NE, Zhao Y, Truhlar DG. Density functionals for inorganometallic and organometallic chemistry. The Journal of Physical Chemistry. A. 109: 11127-43. PMID 16331896 DOI: 10.1021/Jp0539223  0.764
2005 Zhao Y, Schultz NE, Truhlar DG. Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions. The Journal of Chemical Physics. 123: 161103. PMID 16268672 DOI: 10.1063/1.2126975  0.764
2005 Zhao Y, Truhlar DG. How well can new-generation density functional methods describe stacking interactions in biological systems? Physical Chemistry Chemical Physics : Pccp. 7: 2701-5. PMID 16189582 DOI: 10.1039/B507036H  0.477
2005 Lin H, Zhao Y, Ellingson BA, Pu J, Truhlar DG. Temperature dependence of carbon-13 kinetic isotope effects of importance to global climate change. Journal of the American Chemical Society. 127: 2830-1. PMID 15740100 DOI: 10.1021/Ja0434026  0.776
2005 Zhao Y, Lynch BJ, Truhlar DG. Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics Physical Chemistry Chemical Physics. 7: 43-52. DOI: 10.1039/B416937A  0.738
2004 Zhao Y, Pu J, Lynch BJ, Truhlar DG. 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/b316260e/ Physical Chemistry Chemical Physics. 6: 673. DOI: 10.1039/B316260E  0.776
2004 Zhao Y, Lynch BJ, Truhlar DG. Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics Journal of Physical Chemistry A. 108: 2715-2719. DOI: 10.1021/Jp049908S  0.744
2004 Zhao Y, Lynch BJ, Truhlar DG. Doubly hybrid meta DFT: New multi-coefficient correlation and density functional methods for thermochemistry and thermochemical kinetics Journal of Physical Chemistry A. 108: 4786-4791. DOI: 10.1021/Jp049253V  0.756
2004 Zhao Y, Truhlar DG. Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions:  The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions The Journal of Physical Chemistry A. 108: 6908-6918. DOI: 10.1021/Jp048147Q  0.614
2003 Lynch BJ, Zhao Y, Truhlar DG. Effectiveness of diffuse basis functions for calculating relative energies by density functional theory Journal of Physical Chemistry A. 107: 1384-1388. DOI: 10.1021/Jp021590L  0.748
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