基本信息

汪志祥,男, 汉族, 教授, 博导
化学与化学工程学院
电子邮件:zxwang@ucas.ac.cn
联系电话:88256674
手机号码:
通信地址:玉泉路19号(甲)
邮政编码:100049

研究领域

作为一个计算量子化学科研工作者,我坚信计算量子化学已不再局限于验证实验和得出与实验一致的结论。计算量子化学家们应该使用最前沿的计算量子化学手段探索和发现新的化学规律, ;激励和挑战实验工作者实现新的理论预言, 从而开辟新的研究领域。我们将以这个信念为指导开展研究工作。

研究方向包括:
(1)含过渡金属或不含过渡金属催化机理的理论计算研究
(2) 量化计算从头设计催化剂
(3) 用理论计算方法研究和发现新的化学成键规律
(4) 根据量子化学从头算,参数化生物分子力场。
 
主要贡献包括:
(1) 提出了两种新的氢气活化策略(pi-FPL和芳香化作用驱动的4pi+2sigma 策略),并基于pi-FPL策略设计了氢化催化剂,实现了亚胺和酮的氢化还原. 
(2) 通过对单氮杂卡宾和镍金属有机化合物催化作用下的二氧化碳转换成甲醇的催化机理研究, 发现新的反应模式和这两个催化剂催化作用的异同. 
(3) 提出了用机械和电子效应相结合的新方法稳定平面碳;把平面碳化学延伸到五配位平面碳.
(4)设计了具有潜在药用价值的含超配位平面碳的轮状分子
(5)提出了用电子补偿法稳定更具挑战性的C(C)4类型的平面碳; 发现了一类新的硼烷或碳硼烷化合物并概括出它们满足的6m+2n 经验电子计数规则
(6)计算设计出由平面碳构成的与富勒烯、碳纳米管、石墨烯形状相似的纳米分子. 

招生信息

   
招生专业
070304-物理化学(含:化学物理)
招生方向
计算化学

教育背景

1990-1993年 中国科技大学获硕士学位.
1993-1996年 北京师范大学获博士学位.

工作经历

1996-1998 中国科学院研究生院博士后;
1998-2003 美国乔治亚大学博士后;
2003-2007 美国加卅大学(Davis分校)项目科学家;
2007-现在 中国科学院研究生院教授。

专利与奖励

国务院政府特殊津贴,2016
中国科学院优秀导师奖,2015 
宝钢优秀教师奖, 2015 

专利成果
[1] 汪志祥, 姜金良, 吴春. 一种用于建立蛋白质体系分子模拟力场的方法. 中国: CN102779239A, 2012-11-14.

出版信息

发表论文
(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.

发表论文
(1) A donor-acceptor complex enables the synthesis of E-olefins from alcohols, amines and carboxylic acids, CHEMICAL SCIENCE, 2021, 
(2) Morita-Baylis-Hillman-Type 3,3-Rearrangement: Switching from Z- to E-Selective alpha-Arylation by New Rearrangement Partners, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 
(3) Photoinduced alpha-Alkenylation of Katritzky Salts: Synthesis of beta,gamma-Unsaturated Esters, ORGANIC LETTERS, 2021, 
(4) Insight into the Selective Methylene Oxidation Catalyzed by Mn(CF3-PDP)(SbF6)(2)/H2O2/CH2ClCO2H) System: A DFT Mechanistic Study, ORGANIC LETTERS, 2021, 
(5) alpha-C-H difluoroalkylation of alkyl sulfoxides via intermolecular Pummerer reaction, ORGANIC CHEMISTRY FRONTIERS, 2021, 
(6) Z-Selective alpha-Arylation of alpha,beta-Unsaturated Nitriles via 3,3-Sigmatropic Rearrangement, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 
(7) How does the nickel catalyst control the doubly enantioconvergent coupling of racemic alkyl nucleophiles and electrophiles? The rebound mechanism, ORGANIC CHEMISTRY FRONTIERS, 2020, 
(8) Highly enantioselective 1,6-addition of dienolates to coumarins and chromones through N-heterocyclic carbene catalysis, ORGANIC CHEMISTRY FRONTIERS, 2020, 
(9) Photochemical Decarboxylative C(sp(3))-X Coupling Facilitated by Weak Interaction of N-Heterocyclic Carbene, ORGANIC LETTERS, 2020, 
(10) Visible-Light-Triggered Iodinations Facilitated by Weak Electrostatic Interaction of N-Heterocyclic Carbenes, ORGANIC LETTERS, 2020, 
(11) Red-emissive poly(phenylene vinylene)-derivated semiconductors with well-balanced ambipolar electrical transporting properties, JOURNAL OF MATERIALS CHEMISTRY C, 2020, 第 9 作者
(12) Site-Selective Pyridyl Alkyl Ketone Synthesis from N-Alkenoxypyridiniums through Boekelheide-Type Rearrangements, ORGANIC LETTERS, 2020, 
(13) Understanding the Chemoselectivity in Palladium-Catalyzed Three-Component Reaction of o-Bromobenzaldehyde, N-Tosylhydrazone, and Methanol, ORGANIC LETTERS, 2020, 
(14) Asymmetric lodonio-3,3-Sigmatropic Rearrangement to Access Chiral alpha-Aryl Carbonyl Compounds, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2020, 
(15) Palladium-Catalyzed Three-Component Coupling Reaction of o-Bromobenzaldehyde, N-Tosylhydrazone, and Methanol, ORGANIC LETTERS, 2020, 
(16) Density Functional Theory Mechanistic Study of Ni-Catalyzed Reductive Alkyne-Alkyne Cyclodimerization: Oxidative Cyclization versus Outer-Sphere Proton Transfer, ORGANIC LETTERS, 2020, 
(17) DFT Mechanistic Insight into the Dioxygenase-like Reactivity of a Co-III-peroxo Complex: O-O Bond Cleavage via a 1,3-Sigmatropic Rearrangement-like Mechanism, INORGANIC CHEMISTRY, 2020, 
(18) Density Functional Theory Mechanistic Insight into the Base-Free Nickel-Catalyzed Suzuki-Miyaura Cross-Coupling of Acid Fluoride: Concerted versus Stepwise Transmetalation, JOURNAL OF ORGANIC CHEMISTRY, 2019, 
(19) DFT Study of PNP-Mn-Catalyzed Acceptorless Dehydrogenative Coupling of Primary Alcohols with Hydrazine to Give Alkene or Azine, ORGANOMETALLICS, 2019, 
(20) Selective 5,5-Sigmatropic Rearrangement by Assembly of Aryl Sulfoxides with Allyl Nitriles, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2019, 
(21) The ortho-Difluoroalkylation of Aryliodanes with Enol Silyl Ethers: Rearrangement Enabled by a Fluorine Effect, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2019, 
(22) A Unified Mechanism to Account for Manganese- or Ruthenium-Catalyzed Nitrile alpha-Olefinations by Primary or Secondary Alcohols: A DFT Mechanistic Study, CHEMISTRY-A EUROPEAN JOURNAL, 2019, 
(23) Gold-Catalyzed Atom-Economic Synthesis of Sulfone-Containing Pyrrolo2,1-aisoquinolines from Diynamides: Evidence for Consecutive Sulfonyl Migration, ACS CATALYSIS, 2019, 
(24) A Pseudodearomatized (PNP)-P-3*Ni-H Complex as a Ligand and sigma-Nucleophilic Catalyst, JOURNAL OF ORGANIC CHEMISTRY, 2018, 第 7 作者
(25) A comparative DFT study of TBD-catalyzed reactions of amines with CO2 and hydrosilane: the effect of solvent polarity on the mechanistic preference and the origins of chemoselectivities, CHEMICAL COMMUNICATIONS, 2018, 
(26) Diverse catalytic reactivity of a dearomatized (PNP)-P-3*-nickel hydride pincer complex towards CO2 reduction, CHEMICAL COMMUNICATIONS, 2018, 第 6 作者
(27) Selective ortho C-H Cyanoalkylation of (Diacetoxyiodo)arenes through 3,3-Sigmatropic Rearrangement, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2018, 
(28) Reductive ortho C-H cyanoalkylation of aryl (heteroaryl) sulfoxides: a general approach to a-aryl(heteroaryl) nitriles, ORGANIC CHEMISTRY FRONTIERS, 2018, 
(29) A strategy for developing metal-free hydrogenation catalysts: a DFT proof-of-principle study, DALTON TRANSACTIONS, 2018, 
(30) Strong Preference of the Redox-Neutral Mechanism over the Redox Mechanism for the Ti-IV Catalysis Involved in the Carboamination of Alkyne with Alkene and Diazene, CHEMISTRY-A EUROPEAN JOURNAL, 2018, 
(31) Computational mechanistic study of Ru-catalyzed CO2 reduction by pinacolborane revealing the sigma-pi coupling mechanism for CO2 decarbonylation, DALTON TRANSACTIONS, 2018, 
(32) Viable aromatic BenHn stars enclosing a planar hypercoordinate boron or late transition metal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 
(33) Palladium-Catalyzed Reductive Cross-Coupling Reaction of Aryl Chromium(0) Fischer Carbene Complexes with Aryl Iodides, ORGANOMETALLICS, 2018, 
(34) A DFT study unveils the secret of how H-2 is activated in the N-formylation of amines with CO2 and H-2 catalyzed by Ru(II) pincer complexes in the absence of exogenous additives, CHEMICAL COMMUNICATIONS, 2017, 
(35) Formylation or methylation: what determines the chemoselectivity of the reaction of amine, CO2, and hydrosilane catalyzed by 1,3,2-diazaphospholene?, CHEMICAL SCIENCE, 2017, 
(36) Noncovalent Molecular Heterojunction: Structure Determination and Property Characterization using Scanning Tunneling Microscopy/Spectroscopy and Theoretical Calculations, JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 
(37) The Origins of the Differences between Alkyne Hydroalkoxylations Catalyzed by 8-Quinolinolato- and Dipyrrinato-Ligated RhI Complexes: A DFT Mechanistic Study, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2017, 
(38) Depolymerization of oxidized lignin catalyzed by formic acid exploits an unconventional elimination mechanism involving 3c-4e bonding: A DFT mechanistic study, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 第 1 作者
(39) Differences between the elimination of early and late transition metals: DFT mechanistic insights into the titanium-catalyzed synthesis of pyrroles from alkynes and diazenes, CHEMICAL SCIENCE, 2017, 
(40) Zigzag double-chain C-Be nanoribbon featuring planar pentacoordinate carbons and ribbon aromaticity, JOURNAL OF MATERIALS CHEMISTRY C, 2017, 
(41) How Does an Earth-Abundant Copper-Based Catalyst Achieve Anti-Markovnikov Hydrobromination of Alkynes? A DFT Mechanistic Study, ORGANOMETALLICS, 2016, 
(42) Unveiling Secrets of Overcoming the "Heteroatom Problem" in Palladium-Catalyzed Aerobic C-H Functionalization of Heterocycles: A DFT Mechanistic Study, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2016, 
(43) Linear, Planar, and Tubular Molecular Structures Constructed by Double Planar Tetracoordinate Carbon D-2h C-2(BeH)(4) Species via Hydrogen-Bridged -BeH2Be- Bonds, JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 
(44) Metal-free homolytic hydrogen activation: a quest through density functional theory computations, NEW JOURNAL OF CHEMISTRY, 2016, 
(45) DFT Mechanistic Study of Functionalizations of omega-Ene-Cyclopropanes and Alkylidenecyclopropanes via Allylic C-H and C-C Bond Cleavage Facilitated by a Zirconocene Complex, ORGANOMETALLICS, 2015, 
(46) Depolymerization of Oxidized Lignin Catalyzed by Formic Acid Exploits an Unconventional Elimination Mechanism Involving 3c-4e Bonding: A DFT Mechanistic Study, ACS CATALYSIS, 2015, 
(47) Four Decades of the Chemistry of Planar Hypercoordinate Compounds, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2015, 
(48) Mechanistic insight into ketone alpha-alkylation with unactivated olefins via c-h activation promoted by metal-organic cooperative catalysis (mocc): enriching the mocc chemistry, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2015, 
(49) Palladium-Catalyzed C-H Functionalization of Acyldiazomethane and Tandem Cross-Coupling Reactions, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2015, 
(50) Mechanism of a ligand-promoted C(sp3)-H activation and arylation reaction via palladium catalysis: Theoretical demonstration of a Pd(II)/Pd(IV) redox manifold, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 第 5 作者
(51) DFT Mechanistic Study of the H-2-Assisted Chain Transfer Copolymerization of Propylene and p-Methylstyrene Catalyzed by Zirconocene Complex, JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 2015, 
(52) The Mechanism of a Ligand-Promoted C(sp(3))-H Activation and Arylation Reaction via Palladium Catalysis: Theoretical Demonstration of a Pd(II)/Pd(IV) Redox Manifold, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2015, 
(53) Computational Mechanistic Study of Fe-Catalyzed Hydrogenation of Esters to Alcohols: Improving Catalysis by Accelerating Precatalyst Activation with a Lewis Base, ACS CATALYSIS, 2014, 
(54) Mechanistic Origins of Chemo- and Regioselectivity of Ru(II)-Catalyzed Reactions Involving ortho-Alkenylarylacetylene, Alkyne, and Methanol: The Crucial Role of a Chameleon-like Intermediate, JOURNAL OF ORGANIC CHEMISTRY, 2014, 
(55) N-Heterocyclic Carbene Catalyzed Cyclocondensation of alpha,beta-Unsaturated Carboxylic Acids: Enantioselective Synthesis of Pyrrolidinone and Dihydropyridinone Derivatives, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2014, 
(56) DFT Mechanistic Study of Ru-II-Catalyzed Amide Synthesis from Alcohol and Nitrile Unveils a Different Mechanism for Borrowing Hydrogen, ACS CATALYSIS, 2014, 
(57) Mechanism of Z-Selective Olefin Metathesis Catalyzed by a Ruthenium Monothiolate Carbene Complex: A DFT Study, ORGANOMETALLICS, 2014, 
(58) Hydrogenation of Esters Catalyzed by Ruthenium PN3-Pincer Complexes Containing an Aminophosphine Arm, ORGANOMETALLICS, 2014, 
(59) Enhanced reactivity of Au surface toward H-2 via collaboration with a Lewis base: Lewis base-coupled gold FLP, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 第 1 作者
(60) Catalytic mechanisms of direct pyrrole synthesis via dehydrogenative coupling mediated by PNP-Ir or PNN-Ru pincer complexes: Crucial role of proton transfer shuttles in the PNP-Ir system, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 第 1 作者
(61) Ad layer Structure of Shape-Persistent Macrocycle Molecules: Fabrication and Tuning Investigated with Scanning Tunneling Microscopy, JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 
(62) Catalytic Mechanisms of Direct Pyrrole Synthesis via Dehydrogenative Coupling Mediated by PNP-lr or PNN-Ru Pincer Complexes: Crucial Role of Proton-Transfer Shuttles in the PNP-lr System, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2014, 
(63) How accurate are the popular PCM/GB continuum solvation models for calculating the solvation energies of amino acid side-chain analogs?, THEORETICAL CHEMISTRY ACCOUNTS, 2014, 
(64) Mechanism of a palladium-catalyzed unprecedented Heck relay reaction: Insight into the origins of regio- and enantioselectivities, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 
(65) D-3h A-CE3-A(-) (E = Al and Ga, A = Si, Ge, Sn, and Pb): A new class of hexatomic mono-anionic species with trigonal bipyramidal carbon, JOURNAL OF CHEMICAL PHYSICS, 2014, 
(66) Gold catalyzed hydrogenations of small imines and nitrites: enhanced reactivity of Au surface toward H-2 via collaboration with a Lewis base, CHEMICAL SCIENCE, 2014, 
(67) Assessing the performance of commonly used DFT functionals in studying the chemistry of frustrated Lewis pairs, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2014, 
(68) A Computational Mechanistic Study of an Unprecedented Heck-Type Relay Reaction: Insight into the Origins of Regio- and Enantioselectivities, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2014, 
(69) Density Functional Theory Mechanistic Study of the Reduction of CO2 to CH4 Catalyzed by an Ammonium Hydridoborate Ion Pair: CO2 Activation via Formation of a Formic Acid Entity, INORGANIC CHEMISTRY, 2013, 
(70) Palladium-Catalyzed Carbene Migratory Insertion Using Conjugated Ene-Yne-Ketones as Carbene Precursors, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2013, 
(71) Engineering the meso-Diaminopimelate Dehydrogenase from Symbiobacterium thermophilum by Site Saturation Mutagenesis for D-Phenylalanine Synthesis, APPLIED AND ENVIRONMENTAL MICROBIOLOGY, 2013, 第 6 作者
(72) Manipulation of the Reducibility of Ceria-Supported Au Catalysts by Interface Engineering, CHEMCATCHEM, 2013, 第 6 作者
(73) Mechanism and Origins of Z Selectivity of the Catalytic Hydroalkoxylation of Alkynes via Rhodium Vinylidene Complexes To Produce Enol Ethers, ORGANOMETALLICS, 2013, 
(74) Computational design of metal-free molecules for activation of small molecules, hydrogenation, and hydroamination, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 第 1 作者
(75) Mechanism of the Methyltrioxorhenium-Catalyzed Deoxydehydration of Polyols: A New Pathway Revealed, CHEMISTRY-A EUROPEAN JOURNAL, 2013, 
(76) Computational Design of Metal-Free Molecules for Activation of Small Molecules, Hydrogenation, and Hydroamination, FRUSTRATED LEWIS PAIRS I: UNCOVERING AND UNDERSTANDING, 2013, 
(77) Hydrogen bonding network of truxenone on a graphite surface studied with scanning tunneling microscopy and theoretical computation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 
(78) Differences between insertions of ethyleneinto metallocene and non-metalloceneethylene polymerization catalysts, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2013, 
(79) Does the Ruthenium Nitrato Catalyst Work Differently in Z-Selective Olefin Metathesis? A DFT Study, ORGANOMETALLICS, 2012, 
(80) Computational Insight into the Mechanism of Selective Imine Formation from Alcohol and Amine Catalyzed by the Ruthenium(II)-PNP Pincer Complex, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2012, 
(81) Computational mechanistic studies of acceptorless dehydrogenation reactions catalyzed by transition metal complexes, SCIENCE CHINA-CHEMISTRY, 2012, 
(82) Computational design of linear, flat, and tubular nanomolecules using planar tetracoordinate carbon C2Al4 units, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2012, 
(83) Reaction Mechanism of Phosphane-Catalyzed 4+2 Annulations between alpha-Alkylallenoates and Activated Alkenes: A Computational Study, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2012, 
(84) Why the Mechanisms of Digermyne and Distannyne Reactions with H-2 Differ So Greatly, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2012, 
(85) Computational Mechanistic Study of the Hydrogenation of Carbonate to Methanol Catalyzed by the (RuPNN)-P-II Complex, INORGANIC CHEMISTRY, 2012, 
(86) Computational Mechanistic Study of C-C Coupling of Methanol and Allenes Catalyzed by an Iridium Complex, ORGANOMETALLICS, 2012, 
(87) Hydroxyl Radical Promotes the Direct Iodination of Aromatic Compounds with Iodine in Water: A Combined Experimental and Theoretical Study, ADVANCED SYNTHESIS & CATALYSIS, 2012, 第 6 作者
(88) Catalytic metal-free intramolecular hydroaminations of non-activated aminoalkenes: A computational exploration, DALTON TRANSACTIONS, 2012, 
(89) A computational experiment to study hydrogenations of various unsaturated compounds catalyzed by a rationally designed metal-free catalyst, DALTON TRANSACTIONS, 2012, 
(90) D-3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 
(91) Computational mechanistic studies of acceptorless dehydrogenation reactions catalyzed by transition metal complexes, Computational mechanistic studies of acceptorless dehydrogenation reactions catalyzed by transition metal complexes, 中国科学:化学英文版, 2012, 
(92) Computational mechanistic studies of acceptorless dehydrogenation reactions catalyzed by transition metal complexes, Scientia Sinica Chimica, 2012, 第 2 作者
(93) 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, 
(94) Computational Mechanistic Study on C-p*Ir Complex-Mediated Acceptorless Alcohol Dehydrogenation: Bifunctional Hydrogen Transfer vs beta-H Elimination, ORGANOMETALLICS, 2011, 
(95) How Does the Nickel Pincer Complex Catalyze the Conversion of CO2 to a Methanol Derivative? A Computational Mechanistic Study, INORGANIC CHEMISTRY, 2011, 
(96) Computational Mechanistic Study of PMe3 and N-Heterocyclic Carbene Catalyzed Intramolecular Morita-Baylis-Hillman-Like Cycloalkylations: The Origins of the Different Reactivity, JOURNAL OF ORGANIC CHEMISTRY, 2011, 
(97) Unusual Formal 4+2 Cycloaddition of Ethyl Allenoate with Arylidenoxindoles: Synthesis of Dihydropyran-Fused lndoles, ORGANIC LETTERS, 2011, 
(98) Starlike Aluminum-Carbon Aromatic Species, CHEMISTRY-A EUROPEAN JOURNAL, 2011, 
(99) Designing Metal-Free Catalysts by Mimicking Transition-Metal Pincer Templates, CHEMISTRY-A EUROPEAN JOURNAL, 2011, 
(100) Computational Study on the Catalytic Role of Pincer Ruthenium(II)-PNN Complex in Directly Synthesizing Amide from Alcohol and Amine: The Origin of Selectivity of Amide over Ester and Imine, ORGANOMETALLICS, 2011, 

科研活动

基金申请
1. 2012年-2014年: 国家自然科学基金面上项目(21173263,58万元):基于量子化学计算的不含金属的氢化催化剂的理性设计,负责人。
2. 2010年―2013年:国家自然科学基金面上项目(20973197,32万元):采用量子化学计算方法,探索四配位平面碳在构建纳米分子中的应用,负责人。
3. 2008年―2011年:国家自然科学基金面上项目(20773160,26万元):针对连续介质
溶剂模型中生物分子计算机模拟经验力场参数化,负责人。
4. 2009年—2011年:科技部新药创制重大专项子课题(2009ZX09501-011,30万元):
糖类化合物库的计算机辅助设计,子项目主持人。
5. 2009年—2011年:中国科学院知识创新工程重要方向项目(30万元),子项目主持人。
6. 2008年―2011年:中国科学院“****”(200万元), 负责人。
7. 2007年―2008年:中国科学院研究生院“****” 启动基金(70万元),负责人。
8. 1998年: 中国科学院十佳博士后奖 (5万元), 负责人。 

学术交流
(1) 山西大学—2011年12月,山西,太原
报告内容:计算化学在催化剂设计和催化机理认识中的应用
(2) 湘潭大学化学学院―2011年9月, 湖南, 湘潭
报告内容:计算化学在催化剂设计和催化机理认识中的应用
(3) Pacific Northwest National Laboratory (美国大平洋国家实验室) ―2011年1月, Richland, WA, USA
Topic: Applications of Computational Chemistry in Catalyst Design and in Understanding Catalytic Mechanisms
(4) Chemistry Department, University of California, Davis (加州大学戴维斯分校)—2011年1月,Davis,CA, USA
Topic: Applications of Computational Chemistry in Catalyst Design and in Understanding Catalytic Mechanisms
(5) Chemistry Department, Western Michigan University Kalamazoo (美国密歇根西部大学) ―2011年2月, Kalamazoo, MI,USA
Topic: Applications of Computational Chemistry in Catalyst Design and in Understanding Catalytic Mechanisms
(6) 第十一届全国量子计算化学会议-2011年5月, 合肥
报告内容:计算化学在催化剂设计和催化机理认识中的应用
(7) The 2d Chinese French Workshop in Theoretical Chemistry (第二届中法双边理论化学研讨会)―2010年5月, 北京
Topic: Force Field Parameterization for Simulations of Biological Molecules
(8) The 5th Worldwide Chinese Theoretical and Computational Chemistry Conference(第五届世界华人理论与计算化学大会) 2009年12月, 夏门
报告内容: ?-FLP Principle for Metal-free Hydrogen Activation and Hydrogenation
(9) 氨硼烷和金属氨基硼烷在储氢和相关方面的应用研讨会, 大连, 2009年9月
报告内容: ?-FLP Principle for Metal-free Hydrogen Activation and Hydrogenation
(10) 第十届全国量子计算化学会议-2008年5月, 南京
Topic: Computational Design of Hydrogen Storage Materials.
(11) First Workshop on Computational Nanoscience and New Energy Materials, 天津, 2008年3月
Topic: Computational Design of Hydrogen Storage Materials
(12) 3rd Asia-Pacific Conference of Theoretical and Computational Chemist (第三届亚态理论和计算化学家会议) 2007年7月, 北京
Topic: Families of new Boranes and Carboranes: the 6m + 2n Electron Count Role
(13) 武汉大学化学学院―2007年5月, 武汉
报告内容: 计算化学在化学研究中的应用―平面碳化学的发展
(14) 华中师范大学化学学院―2007年5月, 武汉
报告内容: 计算化学在化学研究中的应用―平面碳化学的发展
(15) 理论化学研讨会 山东济南, 2007年4月, 北京
(16) 53rd Southeast Regional Meeting of the American Chemical Society (五十三届美国化学会东南地区会议), Savannah, GA, Sept. 2002
Topic: Planar Hypercoordinate Carbon: A New World of Chemical Structures
(17) Southeast Theoretical Chemistry Association (SECTA) meeting (美同东南区理论化学联盟会议) 2001年1月, Alabama University, May, 2001
Topic: New Strategies to Achieve Planar Tetracoordinate Carbon

指导学生

已指导学生

张成根  博士研究生  070304-物理化学  

现指导学生

姜金良  博士研究生  070304-物理化学  

陆刚  博士研究生  070304-物理化学  

赵燕春  硕士研究生  070304-物理化学  

文明伟  硕士研究生  070304-物理化学  

赵莉莉  博士研究生  070304-物理化学  

李海霞  博士研究生  070304-物理化学  

瞿双林  硕士研究生  070304-物理化学  

党延峰  硕士研究生  070304-物理化学  

黄芳  博士研究生  070304-物理化学