General
Professor Zhixiang Wang, School of Chemical Sciences, University of Chinese Academy of Sciences
Email: zxwang@ucas.ac.cn
Telephone: 88256674
Mobile phone:
Address: Jia 19, Yuquan Road, Beijing
Postcode: 100049
Research Areas
Quantum Computational Chemistry
(1) Computational design of catalysts for chemical transformations relevant to energy and green chemistry
(2)Computational study of catalytic mechanisms of reactions relevant to energy and green chemistry
(3)Computational design of molecules with novel electronic structures/chemical bonding
Molecular Mechanics
Force field development for biological simulations
(1) Computational design of catalysts for chemical transformations relevant to energy and green chemistry
(2)Computational study of catalytic mechanisms of reactions relevant to energy and green chemistry
(3)Computational design of molecules with novel electronic structures/chemical bonding
Molecular Mechanics
Force field development for biological simulations
Education
Ph.D. Computational Chemistry, Beijing Normal University, Beijing China (1996)
M. S. Computational Chemistry, University of Science and Technology of China, Hefei, China (1993)
Experience
03/2007―present: Full professor, College of Chemistry and Chemical Engineering, Graduate University of Chinese Academy of Sciences
07/2003-03/2007: Postdoctoral research associate, Genome Center, University of California, Davis. Advisor: Professor Yong Duan
09/1998-06/2003: Postdoctoral research associate, University of Georgia
Advisor: Professor Paul von Rague Schleyer
07/96-08/98: Postdoctoral research associate, Graduate School of the Chinese Academy of Sciences, China. Advisor Professor Huang Mingbao
07/2003-03/2007: Postdoctoral research associate, Genome Center, University of California, Davis. Advisor: Professor Yong Duan
09/1998-06/2003: Postdoctoral research associate, University of Georgia
Advisor: Professor Paul von Rague Schleyer
07/96-08/98: Postdoctoral research associate, Graduate School of the Chinese Academy of Sciences, China. Advisor Professor Huang Mingbao
Honors & Distinctions
Publications
Papers
(1) Zhao, L. L.; Huang, F.; Lu, G. Wang, Z. X.*; Schleyer, P.v.R.*"Why the Mechanisms of Digermyne and Distannyne Reactions with H2 Differ so Greatly", J. Amer. Chem. Soc. 2012 (Under revision, MS#, ja-2012-00111q)
(2) Li, H.; Wang, Z.-X.* “Computational Mechanistic Study of C–C Coupling of Methanol and Allenes Catalyzed by an Iridium-Complex”, Organometallics, 2012, DOI: 10.1021/om3000482 (ASAP)
(3) Zhao, L.; Lu, G.; Huang, F.; Wang, Z.-X.* “A Computational Experiment to Study Hydrogenations of Various Unsaturated Compounds Catalyzed by a Rationally Designed Metal-free Catalyst" Dalton Trans 2012 (accepted)
(4) Li, H.X.; Wang, X.; Huang, F.; Lu, G.; Jiang, J. Wang, Z. X.*” A Computational Study on the Catalytic Role of Pincer Ru(II)-PNN Complex in Directly Synthesizing Amide from Alcohol and Amine: The Origin of Selectivity of Amide over Ester and Imine” Organometallics , 2011, 30, 5233
(5) Zhao, L. L.; Chen, X. Y.; Ye, S.; Wang, Z. X.* "Computational Mechanistic Study of PMe(3) and N-Heterocyclic Carbene Catalyzed Intramolecular Morita-Baylis-Hillman-Like Cycloalkylations: The Origins of the Different Reactivity" J. Org. Chem. 2011, 76, 2733-2743.
(6) Wu, Y. B.*; Li, Z. X.; Pu, X. H.; Wang, Z. X.* "Design of Molecular Chains Based on the Planar Tetracoordinate Carbon Unit C(2)Al(4)" J. Phys. Chem. C 2011, 115, 13187-13192.
(7) Wu, Y. B.; Jiang, J. L.; Lu, H. G.; Wang, Z. X.*; Perez-Peralta, N.; Islas, R.; Contreras, M.; Merino, G.*; Wu, J. I. C.; Schleyer, P. v. R.* "Starlike Aluminum-Carbon Aromatic Species" Chem.--Eur. J. 2011, 17, 714-719.
(8) Lu, G.; Li, H. X.; Zhao, L. L.; Huang, F.; Schleyer, P. V.; Wang, Z. X.* "Designing Metal-Free Catalysts by Mimicking Transition-Metal Pincer Templates" Chem.--Eur. J. 2011, 17, 2038-2043.
(9) Li, H. X.; Lu, G.; Jiang, J. L.; Huang, F.; Wang, Z. X.* "Computational Mechanistic Study on C(p)*Ir Complex-Mediated Acceptorless Alcohol Dehydrogenation: Bifunctional Hydrogen Transfer vs beta-H Elimination" Organometallics 2011, 30, 2349-2363.
(10) Li, H. X.; Jiang, J. L.; Lu, G.; Huang, F.; Wang, Z. X.* "On the "Reverse Gear" Mechanism of the Reversible Dehydrogenation/Hydrogenation of a Nitrogen Heterocycle Catalyzed by a C(p)*Ir Complex: A Computational Study" Organometallics 2011, 30, 3131-3141.
(11) Huang, F.; Zhang, C. G.; Jiang, J. L.; Wang, Z. X.*; Guan, H. R.* "How Does the Nickel Pincer Complex Catalyze the Conversion of CO(2) to a Methanol Derivative? A Computational Mechanistic Study" Inorg. Chem. 2011, 50, 3816-3825.
(12) Chen, X. Y.; Wen, M. W.; Ye, S.*; Wang, Z. X.* "Unusual Formal [4+2] Cycloaddition of Ethyl Allenoate with Arylidenoxindoles: Synthesis of Dihydropyran-Fused lndoles" Org. Lett. 2011, 13, 1138-1141.
(13) Huang, F.; Lu, G.; Zhao, L.; Li, H.; Wang, Z.-X.* "The Catalytic Role of N-Heterocyclic Carbene in a Metal-Free Conversion of Carbon Dioxide into Methanol: A Computational Mechanism Study" J. Am. Chem. Soc. 2010, 132, 12388-12396.
(14) Zhao, L. L.; Li, H. X.; Lu, G.; Huang, F.; Zhang, C. G.; Wang, Z. X.* "Metal-free catalysts for hydrogenation of both small and large imines: a computational experiment" Dalton Trans. 2010, 40, 1929-1937.
(15) Zhao, L.; Li, H.; Lu, G.; Wang, Z.-X.* "Computational design of metal-free catalysts for catalytic hydrogenation of imines" Dalton Trans. 2010, 39, 4038-4047. (cover article)
(16) Yang, X.; Zhao, L.; Fox, T.; Wang, Z.-X.; Berke, H. "Transfer Hydrogenation of Imines with Ammonia–Borane: A Concerted Double-Hydrogen-Transfer Reaction" Angew. Chem., Int. Ed. 2010, 49, 2058-2062.
(17) Wu, Y.-B.; Jiang, J.-L.; Zhang, R.-W.; Wang, Z.-X.* "Computationally Designed Families of Flat, Tubular, and Cage Molecules Assembled with “Starbenzene” Building Blocks through Hydrogen-Bridge Bonds" Chem.--Eur. J. 2010, 16, 1271-1280.
(18) Wu, Y. B.; Jiang, J. L.; Li, H.; Chen, Z. F.; Wang, Z. X.* "A bifunctional strategy towards experimentally (synthetically) attainable molecules with planar tetracoordinate carbons" Phys. Chem. Chem. Phys. 2010, 12, 58-61.
(19) Wang, Z. X.*; Lu, G.; Li, H. X.; Zhao, L. L. "Encumbering the intramolecular pi donation by using a bridge: A strategy for designing metal-free compounds to hydrogen activation" Chin. Sci. Bull. 2010, 55, 239-245.
(20) Lu, G.; Zhao, L. L.; Li, H. X.; Huang, F.; Wang, Z. X.* "Reversible Heterolytic Methane Activation of Metal-Free Closed-Shell Molecules: A Computational Proof-of-Principle Study" Eur. J. Inorg. Chem. 2010, 2254-2260.
(21) Li, H. Y.*; Zhang, L. Y.; Wang, Z. X.*; Hu, Y. L. "Ethylene Polymerization Initiated by Tertiary Diamine/n-Butyllithium Complexes: An Interpretation from Density Functional Theory Study" J. Phys. Chem. A 2010, 114, 2697-2700.
(22) Li, H.; Zhao, L.; Lu, G.; Mo, Y.; Wang, Z.-X.* "Insight into the relative reactivity of "Frustrated Lewis pairs" and stable carbenes in activating H2 and CH4: A comparative computational study" Phys. Chem. Chem. Phys. 2010, 12, 5268-5275.
(23) Li, H.; Zhao, L.; Lu, G.; Huang, F.; Wang, Z.-X.* "Catalytic metal-free ketone hydrogenation: a computational experiment" Dalton Trans. 2010, 39, 5519-5526.
(24) Jimenez-Halla, J. O. C.; Wu, Y.-B.; Wang, Z.-X.*; Islas, R.; Heine, T.; Merino, G.* "CAl4Be and CAl3Be2-: global minima with a planar pentacoordinate carbon atom" Chem. Commun. 2010, 46, 8776-8778.
(25) Jiang, J.; Wu, Y.; Wang, Z.-X.*; Wu, C.* "Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models" J. Chem. Theory Comput. 2010, 6, 1199-1209.
(26) Zhang, C. G.; Zhang, R. W.; Wang, Z. X.*; Zhou, Z.; Zhang, S. B.*; Chen, Z. F.* "Ti-Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake" Chem.--Eur. J. 2009, 15, 5910-5919.
(27) Yu, Q.; Cao, J.*; Lu, G.; Wang, Z. X.* "The role of central ion in chiral recognition by taking phenylalanine as an example" Science in China Series B-Chemistry 2009, 52, 1136-1141.
(28) Yu, Q.; Cao, J.*; Liu, T.; Wang, Z. X.* "Fluorescence-quenching of Tryptophan Ion-18-crown-6 Complex-A Different Observation from Its Neutral Counterpart" Chem. Res. Chin. Univ. 2009, 25, 362-367.
(29) Wu, Y. B.*; Lu, H. G.; Li, S. D.; Wang, Z. X.* "Simplest Neutral Singlet C(2)E(4) (E = Al, Ga, In, and Tl) Global Minima with Double Planar Tetracoordinate Carbons: Equivalence of C(2) Moieties in C(2)E(4) to Carbon Centers in CAl(4)(2-) and CAl(5+)" J. Phys. Chem. A 2009, 113, 3395-3402.
(30) Lu, G.; Li, H.; Zhao, L.; Huang, F.; Wang, Z.-X.* "Computationally Designed Metal-Free Hydrogen Activation Site: Reaching the Reactivity of Metal-Ligand Bifunctional Hydrogenation Catalysts" Inorg. Chem. 2009, 49, 295-301.
(31) Lei, H. X.; Wang, Z. X.; Wu, C.; Duan, Y. "Dual folding pathways of an alpha/beta protein from all-atom ab initio folding simulations" J. Chem. Phys. 2009, 131.
(32) Wu, C.; Wang, Z. X.; Lei, H. X.; Duan, Y.; Bowers, M. T.; Shea, J. E. "The Binding of Thioflavin T and Its Neutral Analog BTA-1 to Protofibrils of the Alzheimer's Disease A beta(16-22) Peptide Probed by Molecular Dynamics Simulations" J. Mol. Biol. 2008, 384, 718-729.
(33) Wang, Z. X.*; Zhang, C. G.; Chen, Z. F.; Schleyer, P. V. "Planar tetracoordinate carbon species involving beryllium substituents" Inorg. Chem. 2008, 47, 1332-1336.
(34) Liu, T.; Li, H.; Huang, M. B.*; Duan, Y.*; Wang, Z. X.* "Two-way effects between hydrogen bond and intramolecular resonance effect: An ab initio study on complexes of formamide and its derivatives with water" J. Phys. Chem. A 2008, 112, 5436-5447.
(35) Lei, H. X.; Wu, C.; Wang, Z. X.; Zhou, Y. Q.; Duan, Y. "Folding processes of the B domain of protein A to the native state observed in all-atom ab initio folding simulations" J. Chem. Phys. 2008, 128.
（36） Li, H.; Yu, S. Y.; Huang, M. B.; Wang, Z. X. "The S(1) states of o-, m-, and p-benzyne studied using multiconfiguration second-order perturbation theory" Chem. Phys. Lett. 2007, 450, 12-18.
(38) Lei, H. X.; Wang, Z. X.; Wang, T.; Liu, H. G.; Wu, C.; Li, J.; Duan, Y. "PHYS 708-Physics-based modeling of biomolecular dynamics: Application to protein folding and aggregation" Abstr. Pap. Am. Chem. Soc. 2007, 234.
(39) Wu, C.; Lei, H. X.; Wang, Z. X.; Zhang, W.; Duan, Y. "Phenol red interacts with the protobril-like oligomers of an amyloidogenic hexapeptide NFGAIL through both hydrophobic and aromatic contacts" Biophys. J. 2006, 91, 3664-3672.
(40) Wang, Z. X.; Zhang, W.; Wu, C.; Lei, H. X.; Cieplak, P.; Duan, Y. "Strike a balance: Optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides" J. Comput. Chem. 2006, 27, 781-790.
(41) Wang, Z. X.; Zhang, W.; Wu, C.; Lei, H. X.; Cieplak, P.; Duan, Y. "Strike a balance: Optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides (vol 27, pg 781, 2006)" J. Comput. Chem. 2006, 27, 994-994.
(42) Lei, H. X.; Wu, C.; Wang, Z. X.; Duan, Y. "Molecular dynamics simulations and free energy analyses on the dimer formation of an amyloidogenic heptapeptide from human beta 2-microglobulin: Implication for the protofibril structure" J. Mol. Biol. 2006, 356, 1049-1063.
(43) Wannere, C. S.; Corminboeuf, C.; Wang, Z. X.; Wodrich, M. D.; King, R. B.; Schleyer, P. V. "Evidence for d orbital aromaticity in square planar coinage metal clusters" J. Am. Chem. Soc. 2005, 127, 5701-5705.
(44) Wang, Z. X.; Duan, Y. "Direct interaction energy: A computational quantity for parameterization of condensed-phase force fields and its application to hydrogen bonding" J. Theor. Comput. Chem. 2005, 4, 689-705.
(45) Wang, Z. X.; Chen, Z. F.; Jiao, H. J.; Schleyer, P. V. "Isolobal boron carbonyl carbocation analogs" J. Theor. Comput. Chem. 2005, 4, 669-688.
(46) Wang, Z. X.; Duan, Y. "Solvation effects on alanine dipeptide: A MP2/cc-pVTZ//MP2/6-31G** study of (Phi, Psi) energy maps and conformers in the gas phase, ether, and water" J. Comput. Chem. 2004, 25, 1699-1716.
(47) Zhou, M. F.; Wang, Z. X.; Schleyer, P. V.; Xu, Q. "Experimental and theoretical characterization of a triplet boron carbonyl compound: BBCO" ChemPhysChem 2003, 4, 763-766.
(48) Wu, H. S.; Jiao, H. J.; Wang, Z. X.; Schleyer, P. V. "Monocyclic boron carbonyls: Novel aromatic compounds" J. Am. Chem. Soc. 2003, 125, 4428-4429.
(49) Wu, H. S.; Jiao, H. J.; Wang, Z. X.; Schleyer, P. V. "Neutral bishomoaromatic semibullvalenes" J. Am. Chem. Soc. 2003, 125, 10524-10525.
(50) Wang, Z. X.; Schleyer, P. V. "A "sea urchin" family of boranes and carboranes: The 6m+2n electron rule" J. Am. Chem. Soc. 2003, 125, 10484-10485.
(51) Zhou, M. F.; Xu, Q.; Wang, Z. X.; Schleyer, P. V. "B-4(CO)(2): A new, observable sigma-pi diradical" J. Am. Chem. Soc. 2002, 124, 14854-14855.
(52) Wang, Z. X.; Schleyer, P. V. "Planar hypercoordinate carbons joined: Wheel-shaped molecules with C-C axles" Angew. Chem. Int. Ed. 2002, 41, 4082-4085.
(53) Wang, Z. X.; Schleyer, P. V. "The theoretical design of neutral planar tetracoordinate carbon molecules with C(C)(4) substructures" J. Am. Chem. Soc. 2002, 124, 11979-11982.
(54) Huang, M. B.; Chen, B. Z.; Wang, Z. X. "Theoretical study of CH+O-2 reactions" J. Phys. Chem. A 2002, 106, 5490-5497.
(55) Wang, Z. X.; Schleyer, P. V. "Are the six-membered lambda(5)-phosphorins aromatic or ylidic?" Helv. Chim. Acta 2001, 84, 1578-1600.
(56) Wang, Z. X.; Schleyer, P. V. "A new strategy to achieve perfectly planar carbon tetracoordination" J. Am. Chem. Soc. 2001, 123, 994-995.
(57) Wang, Z. X.; Schleyer, P. V. "Construction principles of "hyparenes": Families of molecules with planar pentacoordinate carbons" Science 2001, 292, 2465-2469.
(58) Wang, Z. X.; Manojkumar, T. K.; Wannere, C.; Schleyer, P. V. "A theoretical prediction of potentially observable lithium compounds with planar tetracoordinate carbons" Org. Lett. 2001, 3, 1249-1252.
(59) Schleyer, P. V.; Manoharan, M.; Wang, Z. X.; Kiran, B.; Jiao, H. J.; Puchta, R.; Hommes, N. "Dissected nucleus-independent chemical shift analysis of pi-aromaticity and antiaromaticity" Org. Lett. 2001, 3, 2465-2468.
(60) McKee, M. L.; Wang, Z. X.; Schleyer, P. V. "Ab initio study of the hypercloso boron hydrides BnHn and BnHn-. Exceptional stability of neutral B13H13" J. Am. Chem. Soc. 2000, 122, 4781-4793.
(61) Wang, Z. X.; Huang, M. B.; Schleyer, P. V. "Theoretical study of boron-ammonia reactions" J. Phys. Chem. A 1999, 103, 6475-6484.
(62) Wang, Z. X.; Huang, M. B. "A G2 study on CH insertions into PH3, H2S, and HCl" J. Phys. Chem. A 1999, 103, 265-271.
(63) Wang, Z. X.; Huang, M. B. "Insertion reactions of CCl with NH(3), H(2)O, and CH(4): a theoretical comparative study on reactivity of CCl and CH" Journal of Molecular Structure-Theochem 1999, 491, 223-229.
(64) Wang, Z. X.; Huang, M. B. "Theoretical study on the silylidyne insertion into NH(3), H(2)O, HF, PH(3), H(2)S, and HCl" J. Phys. Chem. A 1998, 102, 229-235.
(65) Wang, Z. X.; Huang, M. B. "Insertions of methylidyne and silylidyne into methane and silane" Journal of the Chemical Society-Faraday Transactions 1998, 94, 635-640.
(66) Wang, Z. X.; Huang, M. B. "Ylide-like addition complexes in insertion reactions of CH with PH3 and H2S" Chem. Commun. (Cambridge, U. K.) 1998, 905-906.
(67) Wang, Z. X.*; Huang, M. B. "Evidence for higher reactivity of B-2. Theoretical studies of insertions of B-2 and B into methane and water" J. Am. Chem. Soc. 1998, 120, 6758-6760.
(68) Wang, Z. X.; Huang, M. B. "Insertion of methylidyne into the C-H bond of ethylene" Chem. Phys. Lett. 1998, 291, 381-386.
(69) Huang, M. B.; Wang, Z. X. "Density functional and ab initio study of the ketene and methylketene radical cations" J. Chem. Phys. 1998, 109, 8953-8958.
(70) Wang, Z. X.; Huang, M. B.; Liu, R. Z. "Ab initio Study on the Reaction of CH Radical with O(2)" Acta Physico-Chimica Sinica 1997, 13, 385-388.
(71) Wang, Z. X.; Huang, M. B.; Liu, R. Z. "Theoretical study on the insertion reaction of CH(X-2 Pi) with CH4" Can. J. Chem. 1997, 75, 996-1001.
(72) Wang, Z. X.; Liu, R. Z.; Huang, M. B.; Yu, Z. H. "An ab initio study on the insertion reactions of CH (X (2)Pi) with NH3, H2O, and HF" Can. J. Chem. 1996, 74, 910-917.
(73) Wang, Z. X.; Liu, R. Z.; Huang, M. B. "A Theoretical Study on the NFCl Radical" Acta Physico-Chimica Sinica 1996, 12, 105-108.
(74) Wang, Z. X.; Liu, R. Z.; Huang, M. B.; Yu, Z. H. "Ab initio study on the reaction of CH with NH3" Chin. Chem. Lett. 1995, 6, 961-964.
(2) Li, H.; Wang, Z.-X.* “Computational Mechanistic Study of C–C Coupling of Methanol and Allenes Catalyzed by an Iridium-Complex”, Organometallics, 2012, DOI: 10.1021/om3000482 (ASAP)
(3) Zhao, L.; Lu, G.; Huang, F.; Wang, Z.-X.* “A Computational Experiment to Study Hydrogenations of Various Unsaturated Compounds Catalyzed by a Rationally Designed Metal-free Catalyst" Dalton Trans 2012 (accepted)
(4) Li, H.X.; Wang, X.; Huang, F.; Lu, G.; Jiang, J. Wang, Z. X.*” A Computational Study on the Catalytic Role of Pincer Ru(II)-PNN Complex in Directly Synthesizing Amide from Alcohol and Amine: The Origin of Selectivity of Amide over Ester and Imine” Organometallics , 2011, 30, 5233
(5) Zhao, L. L.; Chen, X. Y.; Ye, S.; Wang, Z. X.* "Computational Mechanistic Study of PMe(3) and N-Heterocyclic Carbene Catalyzed Intramolecular Morita-Baylis-Hillman-Like Cycloalkylations: The Origins of the Different Reactivity" J. Org. Chem. 2011, 76, 2733-2743.
(6) Wu, Y. B.*; Li, Z. X.; Pu, X. H.; Wang, Z. X.* "Design of Molecular Chains Based on the Planar Tetracoordinate Carbon Unit C(2)Al(4)" J. Phys. Chem. C 2011, 115, 13187-13192.
(7) Wu, Y. B.; Jiang, J. L.; Lu, H. G.; Wang, Z. X.*; Perez-Peralta, N.; Islas, R.; Contreras, M.; Merino, G.*; Wu, J. I. C.; Schleyer, P. v. R.* "Starlike Aluminum-Carbon Aromatic Species" Chem.--Eur. J. 2011, 17, 714-719.
(8) Lu, G.; Li, H. X.; Zhao, L. L.; Huang, F.; Schleyer, P. V.; Wang, Z. X.* "Designing Metal-Free Catalysts by Mimicking Transition-Metal Pincer Templates" Chem.--Eur. J. 2011, 17, 2038-2043.
(9) Li, H. X.; Lu, G.; Jiang, J. L.; Huang, F.; Wang, Z. X.* "Computational Mechanistic Study on C(p)*Ir Complex-Mediated Acceptorless Alcohol Dehydrogenation: Bifunctional Hydrogen Transfer vs beta-H Elimination" Organometallics 2011, 30, 2349-2363.
(10) Li, H. X.; Jiang, J. L.; Lu, G.; Huang, F.; Wang, Z. X.* "On the "Reverse Gear" Mechanism of the Reversible Dehydrogenation/Hydrogenation of a Nitrogen Heterocycle Catalyzed by a C(p)*Ir Complex: A Computational Study" Organometallics 2011, 30, 3131-3141.
(11) Huang, F.; Zhang, C. G.; Jiang, J. L.; Wang, Z. X.*; Guan, H. R.* "How Does the Nickel Pincer Complex Catalyze the Conversion of CO(2) to a Methanol Derivative? A Computational Mechanistic Study" Inorg. Chem. 2011, 50, 3816-3825.
(12) Chen, X. Y.; Wen, M. W.; Ye, S.*; Wang, Z. X.* "Unusual Formal [4+2] Cycloaddition of Ethyl Allenoate with Arylidenoxindoles: Synthesis of Dihydropyran-Fused lndoles" Org. Lett. 2011, 13, 1138-1141.
(13) Huang, F.; Lu, G.; Zhao, L.; Li, H.; Wang, Z.-X.* "The Catalytic Role of N-Heterocyclic Carbene in a Metal-Free Conversion of Carbon Dioxide into Methanol: A Computational Mechanism Study" J. Am. Chem. Soc. 2010, 132, 12388-12396.
(14) Zhao, L. L.; Li, H. X.; Lu, G.; Huang, F.; Zhang, C. G.; Wang, Z. X.* "Metal-free catalysts for hydrogenation of both small and large imines: a computational experiment" Dalton Trans. 2010, 40, 1929-1937.
(15) Zhao, L.; Li, H.; Lu, G.; Wang, Z.-X.* "Computational design of metal-free catalysts for catalytic hydrogenation of imines" Dalton Trans. 2010, 39, 4038-4047. (cover article)
(16) Yang, X.; Zhao, L.; Fox, T.; Wang, Z.-X.; Berke, H. "Transfer Hydrogenation of Imines with Ammonia–Borane: A Concerted Double-Hydrogen-Transfer Reaction" Angew. Chem., Int. Ed. 2010, 49, 2058-2062.
(17) Wu, Y.-B.; Jiang, J.-L.; Zhang, R.-W.; Wang, Z.-X.* "Computationally Designed Families of Flat, Tubular, and Cage Molecules Assembled with “Starbenzene” Building Blocks through Hydrogen-Bridge Bonds" Chem.--Eur. J. 2010, 16, 1271-1280.
(18) Wu, Y. B.; Jiang, J. L.; Li, H.; Chen, Z. F.; Wang, Z. X.* "A bifunctional strategy towards experimentally (synthetically) attainable molecules with planar tetracoordinate carbons" Phys. Chem. Chem. Phys. 2010, 12, 58-61.
(19) Wang, Z. X.*; Lu, G.; Li, H. X.; Zhao, L. L. "Encumbering the intramolecular pi donation by using a bridge: A strategy for designing metal-free compounds to hydrogen activation" Chin. Sci. Bull. 2010, 55, 239-245.
(20) Lu, G.; Zhao, L. L.; Li, H. X.; Huang, F.; Wang, Z. X.* "Reversible Heterolytic Methane Activation of Metal-Free Closed-Shell Molecules: A Computational Proof-of-Principle Study" Eur. J. Inorg. Chem. 2010, 2254-2260.
(21) Li, H. Y.*; Zhang, L. Y.; Wang, Z. X.*; Hu, Y. L. "Ethylene Polymerization Initiated by Tertiary Diamine/n-Butyllithium Complexes: An Interpretation from Density Functional Theory Study" J. Phys. Chem. A 2010, 114, 2697-2700.
(22) Li, H.; Zhao, L.; Lu, G.; Mo, Y.; Wang, Z.-X.* "Insight into the relative reactivity of "Frustrated Lewis pairs" and stable carbenes in activating H2 and CH4: A comparative computational study" Phys. Chem. Chem. Phys. 2010, 12, 5268-5275.
(23) Li, H.; Zhao, L.; Lu, G.; Huang, F.; Wang, Z.-X.* "Catalytic metal-free ketone hydrogenation: a computational experiment" Dalton Trans. 2010, 39, 5519-5526.
(24) Jimenez-Halla, J. O. C.; Wu, Y.-B.; Wang, Z.-X.*; Islas, R.; Heine, T.; Merino, G.* "CAl4Be and CAl3Be2-: global minima with a planar pentacoordinate carbon atom" Chem. Commun. 2010, 46, 8776-8778.
(25) Jiang, J.; Wu, Y.; Wang, Z.-X.*; Wu, C.* "Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models" J. Chem. Theory Comput. 2010, 6, 1199-1209.
(26) Zhang, C. G.; Zhang, R. W.; Wang, Z. X.*; Zhou, Z.; Zhang, S. B.*; Chen, Z. F.* "Ti-Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake" Chem.--Eur. J. 2009, 15, 5910-5919.
(27) Yu, Q.; Cao, J.*; Lu, G.; Wang, Z. X.* "The role of central ion in chiral recognition by taking phenylalanine as an example" Science in China Series B-Chemistry 2009, 52, 1136-1141.
(28) Yu, Q.; Cao, J.*; Liu, T.; Wang, Z. X.* "Fluorescence-quenching of Tryptophan Ion-18-crown-6 Complex-A Different Observation from Its Neutral Counterpart" Chem. Res. Chin. Univ. 2009, 25, 362-367.
(29) Wu, Y. B.*; Lu, H. G.; Li, S. D.; Wang, Z. X.* "Simplest Neutral Singlet C(2)E(4) (E = Al, Ga, In, and Tl) Global Minima with Double Planar Tetracoordinate Carbons: Equivalence of C(2) Moieties in C(2)E(4) to Carbon Centers in CAl(4)(2-) and CAl(5+)" J. Phys. Chem. A 2009, 113, 3395-3402.
(30) Lu, G.; Li, H.; Zhao, L.; Huang, F.; Wang, Z.-X.* "Computationally Designed Metal-Free Hydrogen Activation Site: Reaching the Reactivity of Metal-Ligand Bifunctional Hydrogenation Catalysts" Inorg. Chem. 2009, 49, 295-301.
(31) Lei, H. X.; Wang, Z. X.; Wu, C.; Duan, Y. "Dual folding pathways of an alpha/beta protein from all-atom ab initio folding simulations" J. Chem. Phys. 2009, 131.
(32) Wu, C.; Wang, Z. X.; Lei, H. X.; Duan, Y.; Bowers, M. T.; Shea, J. E. "The Binding of Thioflavin T and Its Neutral Analog BTA-1 to Protofibrils of the Alzheimer's Disease A beta(16-22) Peptide Probed by Molecular Dynamics Simulations" J. Mol. Biol. 2008, 384, 718-729.
(33) Wang, Z. X.*; Zhang, C. G.; Chen, Z. F.; Schleyer, P. V. "Planar tetracoordinate carbon species involving beryllium substituents" Inorg. Chem. 2008, 47, 1332-1336.
(34) Liu, T.; Li, H.; Huang, M. B.*; Duan, Y.*; Wang, Z. X.* "Two-way effects between hydrogen bond and intramolecular resonance effect: An ab initio study on complexes of formamide and its derivatives with water" J. Phys. Chem. A 2008, 112, 5436-5447.
(35) Lei, H. X.; Wu, C.; Wang, Z. X.; Zhou, Y. Q.; Duan, Y. "Folding processes of the B domain of protein A to the native state observed in all-atom ab initio folding simulations" J. Chem. Phys. 2008, 128.
（36） Li, H.; Yu, S. Y.; Huang, M. B.; Wang, Z. X. "The S(1) states of o-, m-, and p-benzyne studied using multiconfiguration second-order perturbation theory" Chem. Phys. Lett. 2007, 450, 12-18.
(38) Lei, H. X.; Wang, Z. X.; Wang, T.; Liu, H. G.; Wu, C.; Li, J.; Duan, Y. "PHYS 708-Physics-based modeling of biomolecular dynamics: Application to protein folding and aggregation" Abstr. Pap. Am. Chem. Soc. 2007, 234.
(39) Wu, C.; Lei, H. X.; Wang, Z. X.; Zhang, W.; Duan, Y. "Phenol red interacts with the protobril-like oligomers of an amyloidogenic hexapeptide NFGAIL through both hydrophobic and aromatic contacts" Biophys. J. 2006, 91, 3664-3672.
(40) Wang, Z. X.; Zhang, W.; Wu, C.; Lei, H. X.; Cieplak, P.; Duan, Y. "Strike a balance: Optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides" J. Comput. Chem. 2006, 27, 781-790.
(41) Wang, Z. X.; Zhang, W.; Wu, C.; Lei, H. X.; Cieplak, P.; Duan, Y. "Strike a balance: Optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides (vol 27, pg 781, 2006)" J. Comput. Chem. 2006, 27, 994-994.
(42) Lei, H. X.; Wu, C.; Wang, Z. X.; Duan, Y. "Molecular dynamics simulations and free energy analyses on the dimer formation of an amyloidogenic heptapeptide from human beta 2-microglobulin: Implication for the protofibril structure" J. Mol. Biol. 2006, 356, 1049-1063.
(43) Wannere, C. S.; Corminboeuf, C.; Wang, Z. X.; Wodrich, M. D.; King, R. B.; Schleyer, P. V. "Evidence for d orbital aromaticity in square planar coinage metal clusters" J. Am. Chem. Soc. 2005, 127, 5701-5705.
(44) Wang, Z. X.; Duan, Y. "Direct interaction energy: A computational quantity for parameterization of condensed-phase force fields and its application to hydrogen bonding" J. Theor. Comput. Chem. 2005, 4, 689-705.
(45) Wang, Z. X.; Chen, Z. F.; Jiao, H. J.; Schleyer, P. V. "Isolobal boron carbonyl carbocation analogs" J. Theor. Comput. Chem. 2005, 4, 669-688.
(46) Wang, Z. X.; Duan, Y. "Solvation effects on alanine dipeptide: A MP2/cc-pVTZ//MP2/6-31G** study of (Phi, Psi) energy maps and conformers in the gas phase, ether, and water" J. Comput. Chem. 2004, 25, 1699-1716.
(47) Zhou, M. F.; Wang, Z. X.; Schleyer, P. V.; Xu, Q. "Experimental and theoretical characterization of a triplet boron carbonyl compound: BBCO" ChemPhysChem 2003, 4, 763-766.
(48) Wu, H. S.; Jiao, H. J.; Wang, Z. X.; Schleyer, P. V. "Monocyclic boron carbonyls: Novel aromatic compounds" J. Am. Chem. Soc. 2003, 125, 4428-4429.
(49) Wu, H. S.; Jiao, H. J.; Wang, Z. X.; Schleyer, P. V. "Neutral bishomoaromatic semibullvalenes" J. Am. Chem. Soc. 2003, 125, 10524-10525.
(50) Wang, Z. X.; Schleyer, P. V. "A "sea urchin" family of boranes and carboranes: The 6m+2n electron rule" J. Am. Chem. Soc. 2003, 125, 10484-10485.
(51) Zhou, M. F.; Xu, Q.; Wang, Z. X.; Schleyer, P. V. "B-4(CO)(2): A new, observable sigma-pi diradical" J. Am. Chem. Soc. 2002, 124, 14854-14855.
(52) Wang, Z. X.; Schleyer, P. V. "Planar hypercoordinate carbons joined: Wheel-shaped molecules with C-C axles" Angew. Chem. Int. Ed. 2002, 41, 4082-4085.
(53) Wang, Z. X.; Schleyer, P. V. "The theoretical design of neutral planar tetracoordinate carbon molecules with C(C)(4) substructures" J. Am. Chem. Soc. 2002, 124, 11979-11982.
(54) Huang, M. B.; Chen, B. Z.; Wang, Z. X. "Theoretical study of CH+O-2 reactions" J. Phys. Chem. A 2002, 106, 5490-5497.
(55) Wang, Z. X.; Schleyer, P. V. "Are the six-membered lambda(5)-phosphorins aromatic or ylidic?" Helv. Chim. Acta 2001, 84, 1578-1600.
(56) Wang, Z. X.; Schleyer, P. V. "A new strategy to achieve perfectly planar carbon tetracoordination" J. Am. Chem. Soc. 2001, 123, 994-995.
(57) Wang, Z. X.; Schleyer, P. V. "Construction principles of "hyparenes": Families of molecules with planar pentacoordinate carbons" Science 2001, 292, 2465-2469.
(58) Wang, Z. X.; Manojkumar, T. K.; Wannere, C.; Schleyer, P. V. "A theoretical prediction of potentially observable lithium compounds with planar tetracoordinate carbons" Org. Lett. 2001, 3, 1249-1252.
(59) Schleyer, P. V.; Manoharan, M.; Wang, Z. X.; Kiran, B.; Jiao, H. J.; Puchta, R.; Hommes, N. "Dissected nucleus-independent chemical shift analysis of pi-aromaticity and antiaromaticity" Org. Lett. 2001, 3, 2465-2468.
(60) McKee, M. L.; Wang, Z. X.; Schleyer, P. V. "Ab initio study of the hypercloso boron hydrides BnHn and BnHn-. Exceptional stability of neutral B13H13" J. Am. Chem. Soc. 2000, 122, 4781-4793.
(61) Wang, Z. X.; Huang, M. B.; Schleyer, P. V. "Theoretical study of boron-ammonia reactions" J. Phys. Chem. A 1999, 103, 6475-6484.
(62) Wang, Z. X.; Huang, M. B. "A G2 study on CH insertions into PH3, H2S, and HCl" J. Phys. Chem. A 1999, 103, 265-271.
(63) Wang, Z. X.; Huang, M. B. "Insertion reactions of CCl with NH(3), H(2)O, and CH(4): a theoretical comparative study on reactivity of CCl and CH" Journal of Molecular Structure-Theochem 1999, 491, 223-229.
(64) Wang, Z. X.; Huang, M. B. "Theoretical study on the silylidyne insertion into NH(3), H(2)O, HF, PH(3), H(2)S, and HCl" J. Phys. Chem. A 1998, 102, 229-235.
(65) Wang, Z. X.; Huang, M. B. "Insertions of methylidyne and silylidyne into methane and silane" Journal of the Chemical Society-Faraday Transactions 1998, 94, 635-640.
(66) Wang, Z. X.; Huang, M. B. "Ylide-like addition complexes in insertion reactions of CH with PH3 and H2S" Chem. Commun. (Cambridge, U. K.) 1998, 905-906.
(67) Wang, Z. X.*; Huang, M. B. "Evidence for higher reactivity of B-2. Theoretical studies of insertions of B-2 and B into methane and water" J. Am. Chem. Soc. 1998, 120, 6758-6760.
(68) Wang, Z. X.; Huang, M. B. "Insertion of methylidyne into the C-H bond of ethylene" Chem. Phys. Lett. 1998, 291, 381-386.
(69) Huang, M. B.; Wang, Z. X. "Density functional and ab initio study of the ketene and methylketene radical cations" J. Chem. Phys. 1998, 109, 8953-8958.
(70) Wang, Z. X.; Huang, M. B.; Liu, R. Z. "Ab initio Study on the Reaction of CH Radical with O(2)" Acta Physico-Chimica Sinica 1997, 13, 385-388.
(71) Wang, Z. X.; Huang, M. B.; Liu, R. Z. "Theoretical study on the insertion reaction of CH(X-2 Pi) with CH4" Can. J. Chem. 1997, 75, 996-1001.
(72) Wang, Z. X.; Liu, R. Z.; Huang, M. B.; Yu, Z. H. "An ab initio study on the insertion reactions of CH (X (2)Pi) with NH3, H2O, and HF" Can. J. Chem. 1996, 74, 910-917.
(73) Wang, Z. X.; Liu, R. Z.; Huang, M. B. "A Theoretical Study on the NFCl Radical" Acta Physico-Chimica Sinica 1996, 12, 105-108.
(74) Wang, Z. X.; Liu, R. Z.; Huang, M. B.; Yu, Z. H. "Ab initio study on the reaction of CH with NH3" Chin. Chem. Lett. 1995, 6, 961-964.
Research Interests
Quantum Computational Chemistry
(1) Computational design of catalysts for chemical transformations relevant to energy and green chemistry
(2)Computational study of catalytic mechanisms of reactions relevant to energy and green chemistry
(3)Computational design of molecules with novel electronic structures/chemical bonding
Molecular Mechanics
Force field development for biological simulations
(1) Computational design of catalysts for chemical transformations relevant to energy and green chemistry
(2)Computational study of catalytic mechanisms of reactions relevant to energy and green chemistry
(3)Computational design of molecules with novel electronic structures/chemical bonding
Molecular Mechanics
Force field development for biological simulations
Conferences
(1) Pacific Northwest National Laboratory, WA, USA
Time: January, 2011
Topic: Applications of computational chemistry in catalyst design and in understanding catalytic mechanisms
(2) Chemistry Department, University of California, Davis, USA.
Time: January, 2011
Topic: Applications of computational chemistry in catalyst design and in understanding catalytic mechanisms
(3) Chemistry Department, Western Michigan University, Kalamazoo, Michigan, USA
Time: January, 2011
Topic: Applications of computational chemistry in catalyst design and in understanding catalytic mechanisms
(4) The 11st National Conference of Computational Chemistry Hefei, China
Time: May, 2010
Topic: Applications of computational chemistry in catalyst design and in understanding catalytic mechanisms
(5) The second Chinese French Workshop in Theoretical Chemistry, Beijing
Time: May, 2010
Topic: Using potential energy surface method to improve the accuracy of protein force field
(6) The 5th Worldwide Chinese Theoretical and Computational Chemistry Conference
Time: December, 2009
Topic: Metal-free hydrogen activation and hydrogenation
(7) The 10th National Conference of Computational Chemistry, Nanjiang, China
Time: May, 2008
Topic: Computational Design of Hydrogen Storage Materials.
(8) Workshop on Computational Nanoscience and New Energy Materials, Tianjin, China
Time: March, 2008
Topic: Computational Design of Hydrogen Storage Materials
(9) Chemistry Department, Wuhan University, Wuhan, China
Time: May, 2007
Topic: Applications of computational chemistry in chemical research
(10) 3rdAsia-Pacific Conference of Theoretical and Computational Chemist, Beijing, China
Time: July, 2007
Topic: Families of new Boranes and Carboranes: the 6m + 2n Electron Count Role
(11) 53rd Southeast Regional Meeting of the American Chemical Society, Savannah, GA
Time: September, 2002
Topic: Planar Hypercoordinate Carbon: A New World of Chemical Structures
(12) Southeast Theoretical Chemistry Association (SECTA) meeting, Alabama University
Time: May, 2001
Topic: New Strategies to Achieve Planar Tetracoordinate Carbon
Time: January, 2011
Topic: Applications of computational chemistry in catalyst design and in understanding catalytic mechanisms
(2) Chemistry Department, University of California, Davis, USA.
Time: January, 2011
Topic: Applications of computational chemistry in catalyst design and in understanding catalytic mechanisms
(3) Chemistry Department, Western Michigan University, Kalamazoo, Michigan, USA
Time: January, 2011
Topic: Applications of computational chemistry in catalyst design and in understanding catalytic mechanisms
(4) The 11st National Conference of Computational Chemistry Hefei, China
Time: May, 2010
Topic: Applications of computational chemistry in catalyst design and in understanding catalytic mechanisms
(5) The second Chinese French Workshop in Theoretical Chemistry, Beijing
Time: May, 2010
Topic: Using potential energy surface method to improve the accuracy of protein force field
(6) The 5th Worldwide Chinese Theoretical and Computational Chemistry Conference
Time: December, 2009
Topic: Metal-free hydrogen activation and hydrogenation
(7) The 10th National Conference of Computational Chemistry, Nanjiang, China
Time: May, 2008
Topic: Computational Design of Hydrogen Storage Materials.
(8) Workshop on Computational Nanoscience and New Energy Materials, Tianjin, China
Time: March, 2008
Topic: Computational Design of Hydrogen Storage Materials
(9) Chemistry Department, Wuhan University, Wuhan, China
Time: May, 2007
Topic: Applications of computational chemistry in chemical research
(10) 3rdAsia-Pacific Conference of Theoretical and Computational Chemist, Beijing, China
Time: July, 2007
Topic: Families of new Boranes and Carboranes: the 6m + 2n Electron Count Role
(11) 53rd Southeast Regional Meeting of the American Chemical Society, Savannah, GA
Time: September, 2002
Topic: Planar Hypercoordinate Carbon: A New World of Chemical Structures
(12) Southeast Theoretical Chemistry Association (SECTA) meeting, Alabama University
Time: May, 2001
Topic: New Strategies to Achieve Planar Tetracoordinate Carbon
Students
Graduated stugents
Chengen Zhang Physical Chemistry (Ph.D. 2010)
Jinliang Jiang Physical Chemistry (Ph.D. 2011)
Yanchun Zhao Physical Chemistry (M.S. 2011)
Students
Gang Lu Physical Chemistry (Ph.D student)
LiLy Zhao Physical Chemistry (Ph.D student)
Haixia Li Physical Chemistry (Ph.D student)
Fang Huang Physical Chemistry (Ph.D student)
Mingwei Wen Physical Chemistry (Ph.D student)
Shuanglin Qu Physical Chemistry (M.S. student)
Yanfeng Dang Physical Chemistry (M.S. student)