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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