Publications

Welecom to Zexing Cao's Group

|Home|

Research |

Publications|

Curriculum vitae|

Group members|

Seminar|

Photos|

Teaching|

top |2021| 2020| |2019| |2018| |2017||2016||2015||2014||2013||2012||2011||2010||2009||2008||2007||2006||

2005||2004||2003||2002||2001||2000||1999-1990

Y

2021	top
276	Huang, Yuanlin, Fang, Lei, Gu, Yu, Wang, Pingshi, Yan, Hao, Wang, Yanjie, Cao, Zexing, Tian, Zhaowu, Mao, Bingwei & Zhang, Li. ADVANCED SUSTAINABLE SYSTEMS.
	Dynamic Locking of Interfacial Side Reaction Sites Promotes Aluminum-Air Batteries Close to Theoretical Capacity.
275	Zhang, Yue, Mo, Yirong & Cao, Zexing . ACS APPLIED MATERIALS & INTERFACES (2022) 14, 1002-1014.
	Rational Design of Main Group Metal-Embedded Nitrogen-Doped Carbon Materials as Frustrated Lewis Pair Catalysts for CO2 Hydrogenation to Formic Acid.
274	Fu, Yuzhuang, Zhang, Yuwei, Fan, Fangfang, Wang, Binju & Cao, Zexing . PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022) 24, 687-696.
	Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations.
273	Zhu, Chun, Liang, Jin-Xia, Meng, Yang, Lin, Jian & Cao, Zexing . CHINESE JOURNAL OF CATALYSIS (2021) 42, 1030-1039.
	Mn-corrolazine-based 2D-nanocatalytic material with single Mn atoms for catalytic oxidation of alkane to alcohol.
272	Zhang, Yue & Cao, Zexing . Journal of Physical Chemistry C (2021) 125, 13331-13342.
	Tuning the Activity of Molybdenum Carbide MXenes for CO2 Electroreduction by Embedding the Single Transition-Metal Atom.
271	Zhang, Qing, Li, Yuanyuan, Cao, Zexing & Zhu, Chaoyuan . RSC advances (2021) 11, 37171-37180.
	Aggregation-induced emission spectra of triphenylamine salicylaldehyde derivatives via excited-state intramolecular proton transfer revealed by molecular spectral and dynamics simulations.
270	Zhang, Qing & Cao, Zexing . Journal of Physical Chemistry B (2021) 125, 3005-3013.
	Packing Effect on Light Emission of Naphthyridine-Based Luminophor: Insights from Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations.
269	Tang, Chuan-Kai, Li, Ya-Zhou, Ma, Fang, Cao, Zexing & Mo, Yirong. Journal of Physical Chemistry Letters (2021) 12, 7545-7552.
	Anti-Electrostatic Main Group Metal-Metal Bonds That Activate CO2.
268	Ma, Denghui & Cao, Zexing . Journal of Physical Chemistry C (2021) 125, 24396-24405.
	Adsorption and Decomposition of Sarin on Dry and Wet Cu2O(111) and CuO(111) Surfaces: Insight from First-Principles Calculations.
267	Liu, Jia, Wu, Peng, Yan, Shengheng, Li, Yuanyuan, Cao, Zexing & Wang, Binju. ACS CATALYSIS (2021) 11, 6141-6152.
	Spin-Regulated Inner-Sphere Electron Transfer Enables Efficient O-O Bond Activation in Nonheme Diiron Monooxygenase MIOX.
266	Liu, Chengzhi, Lv, Nan, Ren, Gerui, Wu, Ruibo, Wang, Binju, Cao, Zexing & Xie, Hujun. FOOD HYDROCOLLOIDS (2021) 120.
	Explore the interaction mechanism between zein and EGCG using multi-spectroscopy and molecular dynamics simulation methods.
265	Fu, Yuzhuang, Fan, Fangfang, Zhang, Yuwei, Wang, Binju & Cao, Zexing. FRONTIERS IN CHEMISTRY (2021) 9.
	Conformational Change of H64 and Substrate Transportation: Insight Into a Full Picture of Enzymatic Hydration of CO2 by Carbonic Anhydrase.
264	Fang, Lei & Cao, Zexing. Journal of Physical Chemistry C (2021) 125, 5048-5055.
	CO2 Activation and Capture on a Si-Doped h-BN Sheet: Insight into the Local Bonding Effect of Single Si Sites.
2020	top
263	Zhang, Yuwei, Zhang, Caiyun, Mo, Yirong & Cao, Zexing. CHEMISTRY-A EUROPEAN JOURNAL (2021) 27, 1402-1409.
	Planar Tetracoordinate Silicon in Organic Molecules As Carbenoid-Type Amphoteric Centers: A Computational Study.
262	Ma, Denghui, Xie, Hujun & Cao, Zexing. ORGANOMETALLICS (2020) 39, 4657-4666.
	Catalytic Coupling of CH4 with CO2 and CO by a Modified Human Carbonic Anhydrase Combined with Oriented External Electric Fields: Mechanistic Insights from DFT Calculations.
261	Zhang, Yue, Fang, Lei & Cao, Zexing. RSC advances (2020) 10, 43075-43084.
	Atomically dispersed Cu and Fe on N-doped carbon materials for CO2 electroreduction: insight into the curvature effect on activity and selectivity.
260	Zhang, Yuwei, Cao, Zexing, Zhang, John Zenghui & Xia, Fei. Journal of Chemical Theory and Computation (2020) 16, 6678-6689.
	Double-Well Ultra-Coarse-Grained Model to Describe Protein Conformational Transitions.
259	R. Cheng, C. Wu, Z.X. Cao, B.J. Wang. Physical Chemistry Chemical Physics, 2020
	QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase
258	Q. Zhang, Y.Y. Li, Z.X. Cao. Physical Chemistry Chemical Physics, 2020
	Oxygen migration and optical properties of coronene oxides and their persulfurated derivatives: insight into the electric field effect and the oxygen-site dependence
257	L. Fang, C.Y. Zhang, X.R. Cao, Z.X. Cao. The Journal of Physical Chemistry C, 2020, 124(34): 18660-18669
	Tackling the Inertness of CO2: Facile Activation and Electroreduction on the Metal-Free SiN4C4 Monolayer Sheet
256	Y.Y. Li, Z.X. Cao. Physical Chemistry Chemical Physics, 2020, 22: 3290-3303
	Mechanisms and kinetics of the low-temperature oxidation of 2-methylfuran: Insight from DFT calculations and kinetic simulations
255	L. Fang, Z.X. Cao. The Journal of Physical Chemistry C, 2020, 124(4): 2712�C2720
	Isoelectronic Doping and External Electric Field Regulate the Gas Separation Performance of Graphdiyne
2019	top
254	B.J. Wang, Z.X. Cao. Frontiers in Chemistry, 2019, 7: 596.
	Mechanistic Features in Al(I)?mediated Oxidative Addition of aryl C?F Bonds: Insights From DFT Calculations
253	Y.W. Zhang, K.L. Xia, Z.X. Cao, F. Grater, F. Xia. Physical Chemistry Chemical Physics, 2019, 21(19): 9720-9727.
	A new method for the construction of coarse-grained models of large biomolecules from low-resolution cryo-electron microscopy data
252	Q. Zhang, Z.X. Cao. The Journal of Physical Chemistry A, 2019, 123(47): 10273-10280.
	Persulfurated Coronene and Its Chalcogenide Analogues: Insight into Effects of Peripheral Substitution
251	F.F. Fan, Y. Zhao, Z.X. Cao. Physical Chemistry Chemical Physics, 2019, 21(14): 7429-7439.
	Insight into the delivery channel and selectivity of multiple binding sites in bovine serum albumin towards naphthalimide�Cpolyamine derivatives
250	Binju Wang, Z.X. Cao, C. Rovira, J.S. Song, S. Shaik. Journal of the American Chemical Society, 2019, 141(23): 9284-9291.
	Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations
249	F.F. Fan, Y.C. Zheng, Y.W. Zhang, H. Zheng, J.Y. Zhong, Z.X. Cao. ACS Catalysis, 2019, 9(8): 7038-7051.
	A Comprehensive Understanding of Enzymatic Degradation of the G-Type Nerve Agent by Phosphotriesterase: Revised Role of Water Molecules and Rate-Limiting Product Release
248	P. Wu, F.F. Fan, J.S. Song, W. Peng, J. Liu, C.S. Li, Z.X. Cao, Binju Wang. Journal of the American Chemical Society, 2019, 141(50): 19776-19789.
	Theory Demonstrated a “Coupled” Mechanism for O2 Activation and Substrate Hydroxylation by Binuclear Copper Monooxygenases
247	P. Li, Z.X. Cao. Dalton Transactions, 2019, 48(4): 1344-1350.
	Catalytic Coupling of CO2 with Epoxide by Metal Macrocycles Functionalized with the Imidazolium Bromide: Insight into Mechanism and Activity Regulation from Density functional Calculations
246	Y.Y. Li, Y.Z. Gan, Z.X. Cao. Journal of Computational Chemistry, 2019, 40(9): 1057-1065.
	Computational Insight into Excited States of the Ring�\Opening Radicals From the Pyrolysis of Furan Biofuels
245	L. Fang, X.R. Cao, Z.X. Cao. Journal of Physics: Condensed Matter, 2019, 31(20): 205502.
	Covalent Organic Framework with High Capacity for the Lithium Ion Battery Anode: Insight into Intercalation of Li from First-Principles Calculations
2018	top
244	P. Li, Z.X. Cao. Organometallics, 2018, 38(2): 343-350.
	Mechanism Insight into the Csp3�CH Amination Catalyzed by the Metal Phthalocyanine
243	P. Li, Z.X. Cao. Organometallics, 2018, 37(3): 406-414.
	Catalytic Preparation of Cyclic Carbonates from CO2 and Epoxides by Metal�CPorphyrin and? Corrole Complexes: Insight into Effects of Cocatalyst and meso-Substitution
242	P. Li, Z.X. Cao. Dalton Transactions, 2019, 48(4): 1344-1350.
	Catalytic Coupling of CO2 with Epoxide by Metal Macrocycles Functionalized with the Imidazolium Bromide: Insight into Mechanism and Activity Regulation from Density functional Calculations
241	C. Zhu, J.X. Liang, Z.X. Cao.The Journal of Physical Chemistry C, 2018, 122(36): 20781-20786.
	Mn-O-O Electron Spin Flip Mechanism Triggered by the Visible-Light Irradiation for the Generation of an Active Mn(V)-Oxo Complex from O-2: Insight from Density Functional Calculations
240	Y.R. Mo, H.Y. Zhang, Z.X. Cao, W. Wu. Angewandte Chemie International Edition, 2018, 57(40): 13076-13081.
	The Transition-Metal-Like Behavior of B2(NHC)2 in the Activation of CO: HOMO-LUMO Swap Without Photoinduction.
239	M.J. Sun, X.R. Cao, Z.X. Cao. Nanoscale, 2018,10, 10450-10458
	Stabilization of planar tetra-coordinate silicon in a 2D-layered extended system and design of a high-capacity anode material for Li-ion batteries.
238	F.F. Fan, N.H.Chen,Y. Wang, R.B. Wu,Yu, Z.X. Cao. The Journal of Physical Chemistry B, 2018, 122(3):1121-1131.
	QM/MM and MM MD Simulations on the Pyrimidine-Specific Nucleoside Hydrolase: A Comprehensive Understanding of Enzymatic Hydrolysis of Uridine
237	L. Fang, X.R. Cao, Z.X. Cao. Acta Phys. -Chim. Sin., 2018, 34(3): 296-302.
	Mechanical and Optical Properties of a Novel Diamond-Like Si(C��C-C6H4-C��C)4?Single-Crystalline Semiconductor: a First-Principles Study.
236	Y.Y. Li, Z.X. Cao, C.Y. Zhu. AIP Advances, 2018, 8(6), 065118.
	TDDFT studies for electronic excitations of the intermediates and radicals in the pyrolysis of 2,5-dimethylfuran.
2017	top
235	Y. Zhao, Z.X. Cao. Acta Physico-Chimica Sinica, 2017, 33(4): 691-708.
	Global Simulations of Enzymatic Catalysis.
234	Y.W. Zhang, Z.X. Cao, J.N.H Zhang, F. Xia. Journal of chemical information and modeling, 2017, 57(2): 214-222.
	Performance Comparison of Systematic Methods for Rigorous Definition of Coarse-Grained Sites of Large Biomolecules
233	Y.Z. Gan, L. Yue, X.G. Guo, C.Y. Zhu, Z.X. Cao. Physical Chemistry Chemical Physics, 2017, 19(19): 12094-12106.
	Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation
232	X.L. Fang, M.J. Sun, J.W. Zheng, B. Li, L.M. Ye, X.P. Wang, Z.X. Cao, H.P. Zhu, Y.Z. Yuan. J.Scientific Reports, 2017, 7(1): 3961.
	CH2 Linkage Effects on the Reactivity of Bis (aminophosphine)�CRuthenium Complexes for Selective Hydrogenation of Esters into Alcohols.
231	Y.W. Zhang, Z.X. Cao, F. Xia. Chemical Physics Letters, 2017, 681, 1-6.
	Construction of ultra-coarse-grained model of protein with a G��-like potential.
2016	top
230	X.F. Zhang, Z.X. Cao. Dalton Trans. 2016, 45, 10355-10365.
	Insight into the reaction mechanisms for oxidative addition of strong �� bonds to an Al(I) center.
229	Y. Zhao, N.H. Chen, C.J. Wang, Z.X. Cao. ACS Catal. 2016, 6(4), 2145�C2157.
	A Comprehensive Understanding of Enzymatic Catalysis by Hydroxynitrile Lyases with S Stereoselectivity from the ��/��-Hydrolase Superfamily: Revised Role of the Active-Site Lysine and Kinetic Behavior of Substrate Delivery and Sequential Product Release.
228	C. Xu, L. Yu, C.Y. Zhu, J.G. Yu. Z.X. Cao. Sci. Pre-uk. 2016, 6, 26768.
	Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation.
227	X. Zhang, Y. Zhao, H.G. Yan, Z.X. Cao, Y.R. Mo. J. Comput. Chen. 2016, 37(13), 1163-1174.
	Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD).
226	X. Zhang, Y. Zhao, X.L. Duan. H.N. Zhang, Z.X. Cao, Y.R. Mo. J. Theor. Comput. Accepted.
	Mechanisms for the Deamination Reaction of 8-Oxoguanine Catalyzed by 8-Oxoguanine Deaminase: A Combined QM/MM Molecular Dynamics Study.
225	M.J.Sun, X.R. Cao, Z.X. Cao. Acs. Appl. Mater. Inte. 2016, 8(26), 16551-16554.
	Si(C��C)4-Based Single-Crystalline Semiconductor: Diamond-like Superlight and Superflexible Wide-Bandgap Material for the UV Photoconductive Device.
2015	top
224	H. Xu, Z.A. Huang, X.G. Guo, Y.H. Yang, Y.H. Hua, Z.X. Cao, S.H. Li, H.P. Xia. Organometallics. 2015, 34(17), 4229�C4237.
	Sequential Construction Strategy for Rational Design of Luminescent Iridacycles.
223	J.F. Li, X.G. Guo, Y.Zhao, Z.X. Cao. Int. J. Quantum. Chem. 2015, 115(11): 680-688.
	Theoretical studies on excited states of biorelated systems from gas phase to aqueous solution.
222	B.J. Wang, Z.X. Cao, D.A. Sharon, S. Shaik. ACS. Catal. 2015, 5(12), 7070�C7090.
	Computations Reveal a Rich Mechanistic Variation of Demethylation of N-Methylated DNA/RNA Nucleotides by FTO.
221	J.W. Zhou, R.B. Wu, B.J. Wang, Z.X. Cao, H.G. Yan, Y.R. Mo. ACS. Catal. 2015, 5(5), 2805�C2813.
	Proton-Shuttle-Assisted Heterolytic Carbon�CCarbon Bond Cleavage and Formation.
220	J.F. Li, G.T. Tian, Y.Luo, Z.X. Cao. Chem. Phys. Lett. 2015, 641, 57-61.
	Theoretical studies on the vibrationally-resolved absorption and fluorescence spectra of H-Pyrene+ and H-Coronene+.
219	N.H. Chen, Y.Zhao, J.N. Lu, R.B. Wu, Z.X. Cao. J. Chem. Theory Comput., 2015, 11 (7), 3180�C3188.
	Mechanistic Insights into the Rate-Limiting Step in Purine-Specific Nucleoside Hydrolase.
2014	top
218	C. Zhu, Z.X. Cao, �й���ѧ���ʮ����ȫ�����ӻ�ѧ��������ժҪ��. 2014.
	Theoretical Investigations on the Catalytic Activity and Photoelectronic Properties of Metal Corroles and Porphyrins.
217	Q.L. Chen, H.B. Chen, Z.X. Cao, Z.H. Zhou, H.L. Wan, Y. Li, J.L. Li. Scientia Sinica Chimica. 2014, 44(12), 1849-1864.
	Catalytic site of nitrogenases and its chemical simulations.
216	J.F. Li, Z. Rinkevicius, Z.X. Cao, J. Chem. Phys. 2014, 141(1): 014306.
	A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarin.
215	H.J. Xie, L. Yang, X.C. Ye, Z.X. Cao, 2014, 33(7): 1553-1562.
	Mechanism of Carbon Monoxide Induced N�CN Bond Cleavage of Nitrous Oxide Mediated by Molybdenum Complexes: A DFT Study.
214	H.Y. Tang, M.S.Zhao, F. Li, Z.X. Cao, Chem. J Chinese. U, ?2014, 35(11): 2370-2376.
	Theoretical Studies on the Taking off of Oxygen-containing Functional Groups in Lignite Model Compounds.
213	Y. Zhao, N.H. Chen, Y.R. Mo, Z.X. Cao, Phys. Chem. Chem. Phys, 2014, 16, 26864-26875.
	A full picture of enzymatic catalysis by hydroxynitrile lyases from Hevea brasiliensis: protonation dependent reaction steps and residue-gated movement of the substrate and the product.
212	M.G. Sun, Z.X. Cao, Theor. Chem. Acc, 2014, 133(8): 1-8.
	DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells.
211	Y. Zhao, N.H. Chen, R.B. Wu, Z.X. Cao, Phys. Chem. Chem. Phys., 2014, 16, 18406-18417.
	A QM/MM MD study of the pH-dependent ring-opening catalysis and lid motif flexibility in glucosamine 6-phosphate deaminase.
210	X.G. Guo, Y.Zhao, Z.X. Cao, Phys. Chem. Chem. Phys, 2014, 16, 15381-15388.
	A QM/MM MD insight into photodynamics of hypoxanthine: distinct nonadiabatic decay behaviors between keto-N7H and keto-N9H tautomers in aqueous solution.
209	X.G. Guo, Y.Zhao, Z.X. Cao, J. Phys. Chem. A,?2014,?118?(39), 9013�C9020.
	Ab Initio Study on Ultrafast Excited-State Decay of Allopurinol Keto-N9H Tautomer from Gas Phase to Aqueous Solution
208	H.J. Xie, Q. S, G.R Ren, Z.X. Cao, J. Org. Chem,?2014,?79?(24), 11911�C11921.
	Mechanisms and reactivity differences for cycloaddition of anhydride to alkyne catalyzed by palladium and nickel catalysts: insight from density functional calculations.
2013	top
207	N.H. Chen, H. Ge, J. Xu, Z.X. Cao, R.B. Wu,Biochimica et Biophysica Acta, 2013, 1117-1124
	Loop motion and base release in purine-specific nucleoside hydrolase: A molecular dynamcs study
206	Q.L. Chen, H.B. Chen, Z.X. Cao & Z.H. Zhou ,Dalton Trans ,2013, 42, 1627-1636.
	Significant Effect of Spin Flip on the Oxygen Atom Transfer Reaction from (oxo) Manganese (v) Corroles to Thioanisole: Insights from Density Functional Calculations
205	X.H. Wang, F. Li, Z.X. Cao, X.C. Liu, H.Y. Tang, M. Zhang, Acta Chim. Sinica, 2013, 71, 1047-1052.
	Theoretical Study of Substituent Effects on Bond Dissociation Enthalpies in Lignite Model Compounds
204	J.J. Guo, C. Zhu, Q.Q. He, X.H. Wang, F. Li, J.J. Wu, J.T. Liu, Z.X. Cao, Chinese Journal of Structural Chemistry, 2013, 32, 863-870.
	Infrared Spectra and Pyrolysis of Selected Molecular Models of Coal: Insight from Density Functional Calculations
203	Y.L. Wang, W.P. Deng, B.J. Wang, Q.H. Zhang, X.Y. Wan, Z.C. Tang,Y. Wang, C. Zhu, Z.X. Cao, G.C. Wang & H.L. Wan, Nature Communications, 2013, 4, DOI: 10.1038/ncomms3141.
	Chemical synthesis of lactic acid from cellulose catalysed by lead(II) ions in water
202	C.Q. Zhu, S.H. Li, M. Luo, X.X. Zhou, Y.F. Niu, M.L. Lin, J. Zhu, Z.X. Cao, X. Lu, T.B. Wen, Z.X.Xie, P.R. Schleyer & H.P. Xia, Nature Chemistry, 2013, 5, 698-703.
	Stabilization of anti-aromatic and strained five-membered rings with a transition metal
201	B.Wang, Z.X. Cao,RSC Advances, 2013, 3, 14007-14015.
	Sequential covalent bonding activation and general base catalysis:insight into N-heterocyclic carbene catalyzed formylation of N�CH bonds using carbondioxide and silane
200	J. Liang, C.Zhu, Z.X. Cao, Phys. Chem. Chem. Phys. 2013, 15, 13844-13851.
	Electronic and Optical Properties of the Triphenylamine-based Organic Dye Sensitized TiO2 Semiconductor: Insight from First Principles Calculations
199	C.Zhu, J.Liang, Z.X. Cao, J. Phys. Chem. C. 2013, 117, 13388-13395.
	Unique Metal Dicorrole Dyes with Excellent Photoelectronic Properties for Solar Cells:Insight from Density Functional Calculations
198	X. Guo, Z.X. Cao, Phys. Chem.Chem.Phys. 2013,15, 10777-10782.
	Ab Insight into Ultrafast Nonadiabatic Decay of Hypoxanthine: keto-N7H and keto-N9H Tautomers
197	B.Wang, Z.X. Cao,J. Comput.Chem. 2013, 34, 372-378.
	How Water Molecules Modulate the Hydration the Hydration of CO2 in Water Solution: Insight from the Cluster-Continuum Model Calculations
2012	top
196	L.A. Chen, J.J. Ma, M.A. Celik, H. L. Yu, Z.X. Cao, G. Frenking, L. Gong,E. Meggers,Chem. Asian J. 2012, DOI: 10.1002/asia.201200532
	Active Versus Passive Substituent Participation in the Auxiliary�\Mediated Asymmetric Synthesis of an Octahedral Metal Complex
195	S.B. Tang, Z.X. Cao, Phys. Chem. Chem. Phys. 2012, DOI: 10.1039/c2cp41343d
	Site-dependent Catalytic Activity of Graphene Oxides towards Oxidative Dehydrogenation of Propane
194	C. Zhu, J.X. Liang, B.J. Wang, J. Zhu , Z.X. Cao, Phys. Chem. Chem. Phys. 2012, 14, 12800-12806.
	Significant Effect of Spin Flip on the Oxygen Atom Transfer Reaction from (oxo) Manganese (v) Corroles to Thioanisole: Insights from Density Functional Calculations
193	X. Chen, G.J. Tian, Z. Rinkevicius, O. Vahtras, Z.X. Cao, H. Ågren, and Y. Luo, Chem. Phys. 2012, 405, 40-45.
	Spectral Character of Intermediate State in Solid-State Photoarrangement of ��-Santonin
192	C. Zhu, Z.X. Cao, Chinese J. Struct. Chem. 2012, 5, 645-654.
	Structure and Stability of PlOm Cages and Their Highly Charged Protonated Clusters PlOmHnn+: Insight from Density Functional Calculations
191	S.B. Tang, Z.X. Cao, J. Phys. Chem. C 2012, 116, 8778-8791.
	Adsorption and Dissociation of Ammonia on Graphene Oxides: A First-Principles Study
190	W.P. Wu, Z.X. Cao, Y. Zhao, J. Chem. Phys. 2012, 136, 114305-1-114305-9.
	Theoretical Studies on Absorption, Emission, and Resonance Raman Spectra of Coumarin 343 Isomers
189	R.B. Wu, Z.X. Cao, Y.K. Zhang, Progress in Chemistry 2012, 24, 1175-1184.
	Computational Simulations of Zinc Enzyme: Challenges and Recent Advances
188	Y.R. Mo, L.C. Song, Y.C. Lin, M.H. Liu, Z.X. Cao, W. Wu, J. Chem. Theory Comput. 2012, 8, 800-805.
	Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl Rings
187	R.B. Wu, W.J. Gong, T. Liu, Y.K. Zhang, Z.X. Cao, J. Phys. Chem.B 2012,116, 1984-1991.
	QM/MM Molecular Dynamics Study of Purine-Specific Nucleoside Hydrolase
186	X. Chen, Z. Rinkevicius, Y. Luo, H.Ågren, Z.X. Cao, ChemPhysChem 2012, 13, 353-362.
	Theoretical Studies on the Photoinduced Rearrangement Mechanism of ��-Santonin
2011	top
185	M.L. Lin, P.F. Li, Z.X. Cao, J. Theor. Comput. Chem. 2011, 10, 861-874.
	Effects of Structural Modification on the Ground State of Metallabenzenes: Singlet Versus Triplet State
184	Y.J. Li, Z.Y. Deng, X.F. Xu, H.B. Wu, Z.X. Cao, Q.W. Wang, Chem. Commun, 2011, 47, 9179-9181.
	Methanol triggered ligand flip isomerization in a binuclear copper(I) complex and the luminescence response
183	J.X. Liang, S.B. Tang, Z.X. Cao, J. Phys. Chem. C 2011, 115, 18802-18809.
	Electronic and Optical Properties of Low-Dimensional B(2)CN Nanomaterials from First Principles
182	X. Chen, Z. Rinkevicius, Z.X. Cao, K. Ruud, H. Ågren, Phys. Chem. Chem. Phys, 2011,13, 696-707.
	Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules
181	B.J. Wang, Z.X. Cao, Chem. Eur. J. 2011, 17, 11919-11929.
	Acid-Catalyzed Reactions of Twisted Amides in Water Solution: Competition between Hydration and Hydrolysis
180	J.H. Jia, J.X. Liang, Z. Lei, Z.X. Cao, Q.M. Wang, Chem. Commun. 2011, 4739-4741.
	A luminescent gold(I)-copper(I) cluster with unprecedented carbon-centered trigonal prismatic hexagold
179	X. Chen, Z. Rinkevicius, Y. Luo, H. Ågren, Z.X. Cao, J. Phys. Chem. A 2011, 115, 7815-7822.
	Role of the (3)(pi pi*) State in Photolysis of Lumisantonin: Insight from ab Initio Studies
178	R.B. Wu, Z.Y. Lu, Z.X. Cao,Y.K. Zhang, J. Am. Chem. Soc. 2011, 133, 6110-6113.
	Zinc Chelation with Hydroxamate in Histone Deacetylases Modulated by Water Access to the Linker Binding Channel
177	B.J. Wang, Z.X. Cao, Angew. Chem. Int. Ed. 2011, 50, 3266-3270.
	Hydration of Carbonyl Groups: The Labile H3O+ Ion as an Intermediate Modulated by the Surrounding Water Molecules
176	S.B. Tang, Z.X. Cao, Comput. Mater. Sci. 2011, 50, 1917-1924.
	Electronic and magnetic properties of nitrogen-doped finite-size and open-ended zigzag carbon nanotubes
175	R.B. Wu, Z.Y. Lu, Z.X. Cao, Y.K. Zhang, J. Chem. Thoery Comput. 2011, 7, 433-443.
	A Transferable Nonbonded Pairwise Force Field to Model Zinc Interactions in Metalloproteins
174	P. Ye, Q. Ye, G.B. Zhang, Z.X. Cao, Chem. Phys. Lett. 2011, 501(4-6), 554-561.
	Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study
173	S.B. Tang, Z.X. Cao, J. Chem. Phys. 2011, 134, 044710.
	Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations
2010	top
172	R.B. Wu, S.L. Wang, N.J. Zhou, Z.X. Cao, Y.K. Zhang, J. Am. Chem. Soc. 2010, 132, 9471-9479.
	A Proton-Shuttle Reaction Mechanism for Histone Deacetylase 8 and the Catalytic Role of Metal Ions
171	B.J. Wang, Z.X. Cao, J. Phys. Chem. A 2010, 114, 12918-12927.
	Mechanism of Acid-Catalyzed Hydrolysis of Formamide from Cluster-Continuum Model Calculations: Concerted versus Stepwise Pathway
170	Y.R. Mo, Z.X. Cao, and Y.C. Lin, In: Challenges and Advances in Computational Chemistry and Physics 12, Kinetics and Dynamics. P. Paneth and A. Dybala-Defratyka (Eds.). Springer Science+Business Media B.V. 2010, p397-429.
	Transport Mechanism in theEscherichia coli Ammonia Channel AmtB
169	C.J. Zhang, W.H. Jia, Z.X. Cao, J. Phys. Chem. A 2010, 114, 7960-7966.
	Stability Rules of Main-Group Element Compounds with Planar Tetracoordinate Carbons
168	S.B. Tang, Z.X. Cao, Comput. Mater. Sci. 2010, 48, 648-654.
	Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons
167	J.L. Zhang, X.G. Guo, Z.X. Cao, Int. J. Mass Spectr. 2010, 290, 113-119.
	Theoretical studies on structures and electronic spectra of linear HC2n+1H+ (n=2-7)
166	S.B. Tang,Z.X. Cao, Chem. Phys. Lett. 2010, 488, 67-72.
	Structural and electronic properties of the fully hydrogenated boron nitride sheets and nanoribbons: Insight from first-principles calculations
165	S.B. Tang, Z.X. Cao, Phys. Chem. Chem. Phys. 2010, 12, 2313-2320.
	Carbon-doped zigzag boron nitride nanoribbons with widely tunable electronic and magnetic properties: insight from density functional calculations
164	C.J. Zhang, P. Wang, J.X. Liang, W.H. Jia, Z.X. Cao, J. Mol. Struct. Theochem 2010, 941, 41-46.
	Theoretical study on a family of organic molecules with planar tetracoordinate carbon
163	R.B. Wu, P. Hu, S.L. Wang, Z.X. Cao, Y.K. Zhang, J. Chem. Thor. Comput. 2010, 6, 337-343.
	Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab Initio QM/MM Molecular Dynamics Study
162	Xie HJ, ZX Cao, Organometallics 2010, 29, 436-441.
	Computational Characterization of Reactive Intermediates of Carbon Monoxide Dehydrogenase
2009	top
161	H.J.Xie, Z.X. Cao, Chinese J. Struct. Chem. 2009, 28, 1525-1532.
	Computational Characterization of Reactive Intermediates of Carbon Monoxide Dehydrogenase
160	B. Huang, X. Chen, Z.X. Cao, J. Theor. Comput. Chem. 2009, 8, 871-880.
	DFT STUDY ON POLYDIACETYLENES AND THEIR DERIVATIVES
159	X. Zhang, R.B. Wu, L.C. Song, Y.C. Lin, M.H. Lin, Z.X. Cao, Wu W, Mo YR, J. Comput. Chem. 2009, 30, 2388-2401.
	Molecular Dynamics Simulations of the Detoxification of Paraoxon Catalyzed by Phosphotriesterase
158	J.L. Zhang, X.G. Guo, Z.X. Cao, J. Chem. Phys. 2009, 131, 144307.
	Electronic spectra of the linear polyyne cations HC2nH+ (n=2-8): An ab initio study
157	S.B. Tang, Z.X. Cao, J.Chem.Phys. 2009,131,114706-11.
	Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations
156	J.X. Liang, W.H. Jia, C.J. Zhang, Z.X. Cao, ACTA PHYSICO-CHIMICA SINICA, 2009, 25, 1847-1852.
	Unusual Boron-Carbon Compounds Containing Planar Tetracoordinate and Pentacoordinate Carbons
155	B. Liu, H.J. Xie, H.J. Wang, L.Q. Wu, Q.Y. Zhao, J.X. Chen, T.B. Wen, Z.X. Cao, and H.P. Xia, Angew. Chem. Int. Ed. 2009, 48, 5461-5464.
	Selective Synthesis of Osmanaphthalene and Osmanaphthalyne via Intramolecular C-H Activation
154	B. Liu, H.J. Wang, H.J. Xie, B.R. Zeng, J.X. Chen, J. Tao, T.B. Wen, Z.X. Cao, and H.P. Xia, Angew. Chem. Int. Ed. 2009, 48, 5430-5434.
	Osmapyridine and Osmapyridinium from a Formal [4+2] Cycloaddition Reaction
153	R.B. Wu, H.J. Xie, Y.R. Mo, Z.X. Cao, J. Phys. Chem. A. 2009, 113(43),11595-11603.
	Broad Substrate Specificity and Catalytic Mechanism of Pseudomonas stutzeri l-Rhamnose Isomerase: Insights from QM/MM Molecular Dynamics Simulations
152	C.J. Zhang, W.H. Jia, Z.X. Cao, Chinese J. Chem. 2009, 27, 882-886.
	Fullerene[51] with Quasi-planar Tetracoordinate Carbons and Its Derivatives
151	S.B. Tang, Z.X. Cao, J. Phys. Chem. A. 2009, 113, 5685-5690.
	Density Functional Characterization of Adsorption and Decomposition of 1-Propanethiol on the Ga-Rich GaAs (001) Surface
150	X. Chen, Y. Zhao, Z.X. Cao, J. Chem. Phys. 2009, 130, 144307-9.
	Theoretical study on the dual fluorescence of 2-(4-cyanophenyl)-N,N-dimethylaminoethane and its deactivation pathway
149	Y.C. Lin, Z.X. Cao, Y.R. Mo, J. Phys. Chem. B 2009, 113, 4922-4929.
	Functional Role of Asp160 and the Deprotonation Mechanism of Ammonium in the Escherichia coli Ammonia Channel Protein AmtB
148	J.L. Zhang, Y.H. Li, J.F. Li, X. Chen,  Z.X. Cao, Int. J. Quant. Chem. 2009, 109, 1116-1126.
	Theoretical Studies on Structures and Electronic Spectra of Linear Carbon Chains C2nH+ (n=1-5)
2008	top
147		XF.Xu,RQ.Zhang,Z.Cao,QE.Zhang,J.Theo.Comput.Chem,2008,7,719-736
		Intramolecular Charge Transfer and Photoisomerzation of the DCM Styrene Dye: A Theoretical Study
146		Z.Cao,YR.Mo.J.Theo.Comput.Chem,2008,7,473-484
		Computational Characterization of the Elusivec-Cluster of Carbon Monoxide Dehydrogenase
145		YF Qiu, Z. Cao. Chemical Journal of Chinese Universities-Chinese. 2008,12,2489-2491.
		Effect of Intramolecular Structural Environment on Bond Dissociation Energies
144		HJ Xie, RB Wu,ZH Zhou, Z. Cao. J. Phys. Chem. B. 2008,112, 11435-11439
		Exploring the interstitial atom in the FeMo cofactor of nitrogenase: Insights from QM and QM/MM calculations
143		B Huang, Z. Cao. Chemical Journal of Chinese Universities-Chinese. 2008,29, 1625-1628
		A theoretical study on complexes of transition metals complex with extended-TTF dithiolate ligands.
142		ML Chen, XF Xu, Z. Cao. QM Wang Inorg. Chem. 2008, 47, 1877-1879.
	Ligand- and anion-controlled formation of silver alkynyl oligomers from soluble precursors.
141		HJ Xie, RB, Wu, F. Xia, Z. Cao J. Comput. Chem. 2008, 29, 2025-2032.
	Effects of Electron Attachment on C5'-O5' and C1'-N1 Bond Cleavages of Pyrimidine Nucleotides: A Theoretical Study
140		RB Wu, HJ Xie, Z. Cao, R. Mo, J. Am. Chem. Soc. 2008, 130, 7022-7031.
	Combined quantum mechanics/molecular mechanics study on the reversible isomerization of glucose and fructose catalyzed by Pyrococcus furiosus phosphoglucose isomerase.
139		CJ Zhang, WX Sun, Z. Cao. J. Am. Chem. Soc. 2008, 130, 5638-5639.
	Zigzag boron-carbon nanotubes with quasi-planar tetracoordinate carbons.
138		ZH Zhou, CY Chen, Z. Cao. KR Tsai, YL, Chow. Dalton Transactions 2008, 18, 2475-2479.
	N-heterocycle chelated oxomolybdenum(VI and V) complexes with bidentate citrate.
137		CJ Zhang, JX Liang, Z. Cao. Chinese J. Chem. 2008, 26, 243-248.
	Stable small gas-phase dianion C7H22-
136		WX Sun, CJ Zhang, Z. Cao. J. Phys. Chem. C 2008, 112, 351-357.
	Novel beltlike and tubular structures of boron and carbon clusters containing the planar tetracoordinate carbon: A theoretical study of (C3B2)(n)H-4 (n=2-6) and (C3B2)(n) (n=4-8)
135		F.Xia,H.J.Xie,Z. Cao, Int. J. Quant. Chem. 2008, 108, 57-65.
	Density functional study of protonation of deoxynucleosides: Electrophilic active sites and proton affinities
134	R.B. Wu,Z. Cao,J. Comput. Chem. 2008, 29, 350-357.
	QM/MM Study of Catalytic Methyl Transfer by the N5-Glutamine SAM-Dependent Methyltransferase and Its Inhibition by the Nitrogen Analogue of Coenzyme
2007	top
133		X.Chen, XF. Xu, Z.Cao, J. Phy. Chem. A, 2007, 111, 9255-9262
	Theoretical Study on the Singlet Excited State of Pterin and Its Deactivation Pathway
132	F. Xia, Z. Cao,Organometallics, 2007, 26, 6076-6081.
	Reaction Mechanisms for C-O Bond Coupling from Pt4CH2+ and O2: A Relativistic Density Functional Study
131	HJ Xie, Z. Cao, Int. J. Quant. Chem. 2007, 107, 1261-1269.
	Electron attachment to the DNA bases adenine and guanine and dehydrogenation of their anionic derivatives: Density functional study
130	CJ Zhang, WX Sun, Z. Cao, J. Chem. Phys. 2007, 126, 144306.
	Most stable structure of fullerene[20] and its novel activity toward addition of alkene: A theoretical study
129	HJ Xie, F. Xia, Z. Cao, J. Phys. Chem. A 2007, 111, 4384-4390.
	Density functional study toward understanding dehydrogenation of the adenine-thymine base pair and its anion,
128	J. Chen, F, Xia, Z. Cao, MH Lin,THEOCHEM 2007, 808, 9-16.
	Dehydrogenation reactivities of bimetallic species RhMCH2+ (M = Pt, Rh) with different spin multiplicities toward NH3 in the gas phase: A density functional theory study
127	XF Xu, Z. Cao, Q. Zhang, J. Phys. Chem. A 2007, 111, 5775-5783.
	What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory
126	Z. Cao, Y. Mo, W. Thiel, Angew.Chem. Int. Ed. 2007, 46, 6811-6815.
	Deprotonation Mechanism of NH4+ in the Escherichia coli Ammonium Transporter AmtB: Insights from QM and QM/MM Calculations
2006	top
125	X. Chen, WP Wu, JL Zhang, Z. Cao,Chinese J. Struct. Chem. 2006, 25, 1321-1330.
	Theoretical studies on the interactions of cations with diazine
124	L Wang, W Wu, J. Zhang, Z. Cao,THEOCHEM 2006, 773, 81-86.
	Theoretical study on the electronic absorption spectra of C3Cl and its ions
123	sLB Wang, WB Wu, JL. Zhang, Z. Cao,Acta Phys.-Chim. 2006, 22, 1079-1084
	Theoretical study on the electronic spectra of cis-HOOOH and trans-HOOOH
122	F. Xia, J. Chen, Z. Cao,Chem. Phys. Letters 2006, 418, 386.
	Relativistic Density Functional Study on the Dehydrogenation Reactivity of PtMCH2+ (M=Cu, Ag, Au, Pt) toward NH3
121	X.F. Xu, Z. Cao, Q. Zhang, J��Phys. Chem. A 2006, 110, 1740
	Computational Characterization of Low-Lying States and Intramolecular Charge Transfers in N-Phenylpyrrole and the Planar Rigidized Fluorazene
120	J. Zhang, W Wu, L. Wang, Z. Cao, J. Chem. Phys. 2006, 124��124319.
	Electronic Spectra of Heteroatom-Containing Isoelectronic Carbon Chains C2nS and C2nCl^+(n=1�C5),
119	Z. Cao, X Jin, Z. Zhou, Q Zhang, Int. J. Quantum Chem. 2006, 106, 2161-2168
	Protonation of Metal-Bound a-Hydroxycarboxylate Ligand and Implication for the Role of Homocitrate in Nitrogenase:Computational Study of the Oxy-Bidentate Chelate Ring Opening
118	K. Zeng, Z. Cao, Chinese J. Chem.2006, 24��293.
	Protonation of pyrrole and furan by H3O^+ and NH4^+in the gas phase: a density functional theory study,
117	J. Zhang, WP Wu, Z. Cao, THEOCHEM,2006, 761,63-71.
	Theoretical studies on the structures, electronic spectra and ionization energies of linear isoelectronic HC2n+1P and NC2nP (n=1-10)
116	L. Pan, G. Zhang, Z. Cao , Chem. J. Chinese Uni. 2006, 27, 1327-1331.
	Density functional calculations on structures and Ni-CO bond dissociation energies of Ni(CO)n (n=1-4)
115	F. Xia, Z. Cao, J. Phys. Chem. A 2006, 110, 10078-10083.
	Relativistic DFT studies of dehydrogenation of methane by Pt cationic clusters: cooperative effect of bimetallic clusters
114	WP Wu, J. Zhang, Z. Cao, THEOCHEM,2006, 765, 137-141.
	CASPT2 studies on the electronic spectra of linear heteroatom-containing carbon anions C4O^-, C4S^-, and C4Se^-
113	Z. Zhou, S. Hou, Z. Cao, K. Tsai, YL Chow, Inorg. Chem. 2006, 45, 8447-8451.
	Syntheses, spectroscopies and structures of molybdenum(VI) complexes with homocitrate
112	Y. Lin, Z. Cao, Y. Mo, J. Am. Chem. Soc. 2006, 128, 10876-10884
	Molecular dynamics simulations on the Escherichia coli ammonia channel protein AmtB: Mechanism of ammonia/ammonium transport
111	J. Zhang, WP Wu, L. Wang, X. Chen, Z. Cao, J. Phys. Chem. A 2006, 110, 10324-10329.
	Electronic spectra of linear isoelectronic clusters C2n+1S and C2n+1Cl^+ (n=0-4): An ab initial study
2005	top
110	J. Zhang, L. Wang, WP Wu, Z. Cao,, Acta Chimica Sinica 2005, 63, 131-137.
	Theoretical study on structures and electronic spectra of linear chain cluster BC2nB (n=1 ~12)
109	C. Li, Z. Cao, W. Wu, M. Lin, Q. Zhang, Chem. J. Chinese Uni. 2005, 26, 116-120.
	DFT studies on the Pdn(n=2-13) clusters
108	Z. Cao, Z. Zhou, H. Wan, Q. Zhang, Int. J. Quant. Chem. 2005, 103, 344-353.
	Enzymatic and Catalytic Reduction of Dinitrogen to Ammonia: Density Functional Theory Characterization of Alternative Molybdenum Active Sites
107	F. Xia, J. Chen, K. Zeng, Z. Cao, Organometallics, 2005, 24, 1845-1851.
	Density Functional Characterization of Reactions of Bimetallic Carbenes PtMCH2^+(M = Pt, Au) With NH3 In the Gas Phase
106	Z. Cao, Xi Jin, Qianer Zhang, J. Theor. Compt. Chem. 2005, 4, 593-602.
	Density Functional Study of the Structure of the FeMo Cofactor with an Interstitial Atom and Homocitrate Ligand Ring Opening.
105	Z. Cao, Qianer Zhang, J. Comput. Chem. 2005, 26, 1214-1221
	Computational Analyses of Singlet-Singlet and Singlet-Triplet Transitions in Mononuclear Gold-Capped Carbon-Rich Conjugated Complexes.
104	Xuefei Xu, Z. Cao, Qianer Zhang, J. Chem. Phys. 2005, 122, 194305
	Theoretical Study of Photoinduced-Charge-Transfer Singlet and Triplet Excited States of 4-Dimethylaminobenzonitrile and Its Derivatives.
103	Xian Wang, Z. Cao, Xin Lu, Menghai Lin, Qianer Zhang, J. Chem. Phys. 2005, 123, 064315
	Structure and stability of binary transition-metal clusters (NbCo)n (n��5): A relativistic density functional study,
102	J. Zhang , W. P. Wu, Z. Cao, J. Mol. Struct. (THEOCHEM), 2005, 756,79.
	Theoretical Studies on Electronic Spectra and Structures of Phosphorus-Containing Carbon Chains PC2nP,
101	X. Jin, Z. Cao, Q. Zhang, Chem. J. Chinese Uni. 2005, 24, 885.
	A theoretical study of interaction between dinitrogen and single transition-metal centers Mo, Fe, and V
100	J. Zhang, WP. Wu, L. Wang, Z. Cao, Chinese J. Struct. Chem. 2005, 24, 885.
	Structural and Spectroscopic Properties of Linear Carbon Chains NC2nN and HC2n+1N (n = 1��10).
99	Z. Zhou, Y. Deng, Z. Cao, R. Zhang, YL Chow, Inorg. Chem. 2005, 44, 6912-6914.
	Dimeric dioxomolybdenum(VI) and oxomolybdenum(V) complexes with citrate at very low pH and neutral conditions.
2004	top
98	C. Zhang, Z. Cao, H. Wu, and Q. Zhang, Int. J. Quant. Chem.2004, 98, 299.
	Linear and Nonlinear Feature of Electronic Excitation Energy in Carbon Chains HC2n+1H and HC2nH
97	Z. Cao, Q. Zhang, Chem. Eur. J. 2004, 10, 1920.
	Effects of Chain Length and Au Spin-Orbit Coupling on 3(pp*) Emission from Bridging Cn^2- Units: Theoretical Characterization of Spin-Forbidden Radiative Transitions in Metal-Capped One-Dimensional Carbon Chains H3PAu(CC)nAuPH3
96	W. Weng, J. Li,H. Wan, Z. Cao, Angew. Chem. Int. Ed. 2004, 43, 975.
	The Laser Irradiation Induced Formation of a Metal Peroxide Linkage over the Lanthanum Sesquioxide Surface under Oxygen
95	C. Guo, Z. Cao, Q. Zhang, Chem. Phys. Lett. 2004, 386, 448.
	Theoretical study of dissociative potential energy curves and photodissociation mechanisms of the Mg+-pyridine complex in the low-lying states
94	Y. Wang, J. Xu, Z. Cao, Q. Zhang, J. Phys. Chem. B, 2004,108, 4579.
	Spherical Double Electric Layer Structure and Unprecedented High Stability of the P20O20 Cage and Its Anionic Endohedral Complex Na-@P20O20
93	K. Zeng, J. Zhang, Z. Cao, Q. Zhang, Chinese J. Struct. Chem. 2004, 23, 1055.
	Theoretical Study on the Structure and Bonding of M^+-C6H6 Complexes.
92	Y. Wang, J. Zhang, Z. Cao, Q. Zhang, Acta Chimica Sinica, 2004, 62, 1775.
	Density Functional Theory Study on the Interaction of Pd6 with Multiple H2
91	Y. Deng, Z. Zhou,Z. Cao, K. Tsai, J. Inorg. Biochem. 2004, 98, 1110.
	Speciation and transformation of Co(II)/Ni(II)-citrate-imidazole ternary system-synthesis, spectroscopic and structural studies,
90	Z. Zhou, S. Hou, Z. Cao, H. Wan, S. W. Ng, J. Inorg. Biochem. 2004,98, 1037.
	Syntheses, crystal structures and biological relevance of glycolato and S-lactato molybdates
89	J. Zhang, L. Wang, W. P. Wu, Z. Cao,Acta Phys.-Chim. Sinica 2004, 20, 1428-1433.
	Electronic absorption spectra of linear cluster SC2nS^2- (n=1 ~ 12)
2003	top
88	C. Zhang, L Zhang,Z. Cao, Q Zhang, Chinese J. Chem. 2003, 21, 117.
	Isomerization Mechanisms of C5H2 on the Triplet and Singlet Potential Energy Surfaces
87	Z. Cao, Q Zhang, Int. J. Quant. Chem. 2003, 93,275-279
	Is the FeC3^- cluster linear? A theoretical study of the equilibrium structure and bonding of FeC3^-
86	Z. Cao, W. Wu, Q Zhang, Int. J. Quant. Chem. 2003, 94, 144
	Bond Length Features of Linear Carbon Chains of Finite to Infinite Size: Visual Interpretation from Pauling Bond Orders.
85	Y. Wang, Z. Cao, Q. Zhang, Chem. J. Chinese Uni. 2003, 24, 678-681.
	Density functional theory study of structures and spectroscopic properties of Cun^- and CunCO^- (n=2-7)
84	J. Yan, Z. X. Xie, Z. Cao, B. Mao, Chem. Phys. Lett.2003, 373, 575.
	Formation and STM tip-induced reduction of ultra thin SnO film on Au(111)?
83	Y. Wang, Z. Cao, Q. Zhang, Chem. Phys. Lett. 2003, 376, 96.
	Density Functional Study of Multiple H2 adsorption and Activation on a Pd6 cluster ?
82	C. Zhang, Z. Cao, Q. Zhang, Chem. Res. Chinese Uni. 2003, 19, 454.
	Size Dependence of Electronic Excitation Energy in Linear C2nH and C2n-1N
81	J. Zhu, Z. Cao, Q. Zhang, Chem. Phys. Lett. 2003, 377, 184.
	Theoretical Study on Reactions of O3^+ and N2: Novel Routes to Dinitrogen Bond Activation
80	Z. Cao, Z. Zhou, H. Wan, Q. Zhang, and W. Thiel, Inorg. Chem. 2003, 42. 6986.
	Density Functional Calculations on the Binding of Dinitrogen to the FeFe Cofactor in Fe-only Nitrogenase: FeFeco(m6-N2) as Intermediate in Nitrogen Fixation.
79	Z. Cao, H. Wan, and Q. Zhang, J. Chem. Phys. 2003, 119, 9178.
	Density Functional Characterization of N2 Dissociation on the step of Ruthenium clusters
78	C. Zhang, Z. Cao, C. Lin, Q. Zhang, Science in China B 2003, 46, 513.
	Qualitatively graph-theoretical study on stability and formation of fullerenes and nanotubes
2002	top
77	Z. Cao, M M��hlh?user, M Hanrath, S D Peyerimhoff , , Chem. Phys. Lett. 2002, 351, 327-334.
	Study of Possible Photodissociation Channels in Linear Carbon Clusters Cn (n = 4-6)
76	Z. Cao, W Wu, Q Zhang, Mol. Phys. 2002, 100, 517-522.
	Electronic Structure of Osmium Dinitrides and Dinitrogen Molecule Activation by the Osmium Atom
75	W Wu, L Song, Z. Cao, Q Zhang��S Shaik, J. Phys. Chem. A, 2002, 106, 2721-2726.
	Valence Bond Configuration Interaction: A Practical ab initio Valence Bond Method That Incorporates Dynamic Correlation
74	C. Zhang, Z. Cao, H. Wu, X. Xu, Acta Phys.-Chim. Sinica 2002, 18, 585-589.
	Electronic spectra of polyynes HC2nH
73	J. Zhu, Z. Cao, Q. Zhang, Acta Chimica Sinica 2002, 60, 1040-1044.
	Theoretical studies on Structures and spectroscopic properties of nitryl halogenides
72	Z. Cao, Y Wang, J Zhu, W Wu, Q. Zhang, J. Phys. Chem. B, 2002, 106, 9649-9654.
	Static Polarizabilities of Copper Cluster Monocarbonyls Cun(CO)(n=2-13) and Selectivity of CO Adsorption on Copper Clusters
71	Y Mo, L Song, Wu W, Z. Cao, Q Zhang, J. Theor. Compt. Chem. 2002, 1. 137-151.
	Electronic Delocalization: A Quantitative Study from Modern ab Intio Valence Bond Theory
70	W Wu, Y Mo, Z. Cao, Q Zhang, Elsevier Science, Amsterdam, 2002, 143-185.
	A Spin-free Approach for Valence Bond Theory and Its Application, Valence Bond Theory, (D. L. Cooper and K. D. Klein ed.)
69	L Song, L Lu, W Wu, Z. Cao, Q Zhang, Chem. J. Chinese Uni. 2002, 23,2133.
	VB-MP2: A hybrid method combing valence bond theory and many-body perturbation theory,
68	M. B. Hall, Z. Cao, H. Fan, S. Li, S. Niu, L. Thomson, ABSTR PAP AM CHEM S 224: 072-INOR Part 1 AUG 18 2002
	Theoretical studies on the reaction mechanisms of the nickel-iron and iron-only hydrogenases
67	M. B. Hall, H. Fan, Z. Cao, S. Li, S. Niu, L. Thomson, ABSTR PAP AM CHEM S 223: 265-PHYS Part 2 APR 7 2002
	Theoretical studies on the reaction mechanisms of the nickel-iron and iron-only hydrogenases
2001	top
66	Z. Cao, Q Zhang, S D Peyerimhoff, Chem. Eur. J. 2001, 7: 1927-1935.
	Theoretical Characterization of Photoisomerization Channels of Dimethyl- pyridines on the Singlet and Triplet Potential Energy Surfaces
65	Z. Cao,M B Hall, J. Am. Chem. Soc. 2001, 123, 3734-3742.
	Modeling the Active Sites in Metalloenzymes. 3. Density Functional Calculations on Models for [Fe]-Hydrogenase : Structures and Vibrational Frequencies of the Observed Redox Forms and the Reaction Mechanism at the Diiron Active Center
64	Z. Cao, S D Peyerimhoff, F Grein, Q Zhang, J. Chem. Phys. 2001, 115, 2062-2068.
	Ab initio Multireference configuration interaction study of the electronic spectra of carbon chain anions C2n+1- (n=2-5)
63	Z. Cao, S D Peyerimhoff, J. Phys. Chem. A, 2001, 105,627-631.
	MRD-CI Characterization of Electronic Spectra of Isoelectronic Species C6^-, NC4N^+ and CNC3N^+
62	Z.Cao, S D Peyerimhoff, Phys. Chem. Chem. Phys, 2001, 3, 1403-1406.
	Electronic Spectra of Linear Isoelectronic Species HC6H^+, C6H, HC5N^+
61	Z. Cao, M Sloa, H Xian, M Duran, Q Zhang, Int. J. Quantum Chem. ?2001, 81,162-168.
	Density Functional Theory Study of the Structures and Stabilities of CuO3 and CuO3^-
60	W. Wu, L. Song, Y. Mo, Z. Cao, Q. Zhang, Xiamen Uni. (Natural Science) 2001, 40, 338-343.
	?Some progresses in modern valence theory
59	L. Song, W. Wu, Z. Cao, Q. Zhang, Chem. J. Chin. Univ. 2001��22, 1896-1897.
	Configuration interaction in valence bond theory
58	M. B. Hall MB, Z. Cao, H. Fan, S. Li, S. Niu, L. Thomson, J INORG BIOCHEM 86 (1): 245-245 AUG 2001
	Theoretical studies on the reaction mechanisms of the nickel-iron and iron only hydrogenases
2000	top
57	Z. Cao, S Niu, M B Hall, Phys. Chem. A, 2000, 104, 7324-7332.
	Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 16. Oxidative Promotion of the Migratory Insertion of Carbon Monoxide in Cyclopentadienyldicarbonyliron(II)��
56	Z. Cao, M B Hall, Organometallics, 2000, 19, 3338-3346.
	Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 17. Unprecedented C-C Bond Activation at Rhodium(I) and Iridium(I)
55	H Xian, Z. Cao, X Xu, X Lu, Q Zhang, Chem. Phys. Letters, 2000, 326, 485-493.
	Theoretical Study of Low-lying Electronic States of CuO and CuO-,
54	M B Hall, S. Niu, L. Thomson, Z. Cao, S. Li, ABSTR PAP AM CHEM S 220, 295-INOR Part 1 AUG 20 2000
	Theoretical characterization of the reaction intermediates in models for nickel-iron and iron-only hydrogenases.
1999-1990	top
53	Z. Cao, W Wu, Q Zhang, J. Mol. Struct.(THEOCHEM), 1999,489, 165-176.
	The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4^-
52	Z. Cao, H Xian, W Wu, Q Zhang, Theor. Chem. Acc., 1999, 101(5), 352-358.
	Visual Valence Bond Rules for Chemical Reactions?
51	Z. Cao, H. Xian, W Wu , Q Zhang, Chem. Phys. 1999, 243, 209-213.
	?An ab initio molecular orbital study of the electronic spectrum and dissociation features of Li2F
50	H Huang, Q Xie, Z. Cao, Z Li, Y Zeng, M Lei, J. Chem. Phys., 1999, 110, 3703-3707.
	A novel quantum Monte Carlo strategy: Surplus function Approach
49	H Huang, Z. Cao, X Zeng, Z Li, Y Zeng, ZYang, Chinese Journal of Chemistry, 1999,17, 267-273.
	Differential diffusion quantum Monte Carlo method: determination of potential energy surfaces of molecules
48	H. Huang, S. Lian, Z.Cao, Acta Phys.-Chim. 1999��15, 599-604.
	Surplus Function Quantum Monte Carlo Approach
47	H. Huang, C. Yan, X. Zhang, Z. Cao, Chem. J. Chinese Uni. 1999, 20, 1916-1920.
	Differential Diffusion Quantum Monte Carlo Method
46	Z. Cao, W Wu, Q Zhang, Int. J. Quantum Chem. 1998, 70:283-290.
	Spectroscopic constants and bonding features of the low-lying states of LiB and LiB^+: Comparative study of VBSCF and MO theory
45	Z. Cao, W Wu, Q Zhang, Int. J. Quantum Chem. 1998, 66,1-7.
	Construction and applications of symmetrized valence bond wave function,
44	Z. Cao, W Wu, Q Zhang, Chem. Res. Chinese Uni. 1998, 14(3), 297-303.
	Valence bond study of dissociation behavior and spectroscopic constants for the ground states of LiF and NaF
43	Z. Cao, W Wu, Q Zhang, Science in China (Series B), 1998, 41(6), 660-669.
	Valence bond theoretical study for chemical reactivity
42	Z. Cao, M Duran, M Sola, Chem. Soc., Faraday Transactions, 1998, 94:2877-2881.
	Low-lying electronic States and molecular structure of Fe2O2
41	H. Huang, Z. Cao, Chem. J. Chinese Uni. 1998, 19(10), 1636-1639.
	A New Algorithm for Variational Quantum Monte Carlo Method
40	H. Huang, Z. Cao, Science in China (Series B), 199740(2), 199-204.
	A new algorithm for the fixed-node quantum Monte Carlo method
39	H Huang, Z. Cao��S Liu��Chinese Progress of Natural Science, 1997,7(5), 549-553.
	Variance minimization for the varational quantum Monte Carlo method
38	Z. Cao, W Wu, Q Zhang, Science in China, Series B, 1997, 40(5), 548-553.
	Valence bond study on excited states of molecules��Bonding features of the low-lying states of molecule B2
37	Z. Cao, M. Duran, M. Sola, Chem. Phys. Letters,1997, 274, 411-421.
	Low-lying electronic states and molecular structure of FeO2 and FeO2^-
36	Z. Cao, M. Duran, M. Sola, Q. Zhang, Chinese Science Bulletin, 1997, 42(12), 1292-1295.
	Theoretical Study of CO2 Reversible Hydrolysis by Carbonic Anhydrase,
35	H Huang, Q Xie, Z. Cao,S Liu, Chinese Science Bulletin, 1997, 42(13), 1090-1093.
	Hartree-Fock quantum Monte Carlo method
34	H. Huang, Q. Xie, S. Lian, Z. Cao, Chinese J. Mol. Sci. 1997, 3(2), 101-106.
	A High Effectual Method for Optimizing Quantum Monte Carlo Wavefunction
33	H.Huang, Z. Zhong, Z.Cao, Acta Phys.-Chim. 1997, 13, 706-711.
	Variational Monte Carlo Treatment of Molecules
32	H Huang, Z Zhong, Z. Cao,Chinese J. Struct. Chem. 1997, 16, 302-306.
	Self-optimizing diffusion quantum Monte Carlo calculation: the potential energy curve of C2
31	Z. Cao, Mol. Struct. (THEOCHEM), 1996, 365, 211-214.
	The low-lying electronic states and harmonic vibrational frequencies of FeC2 and FeC2^-
30	Z. Cao, H. Huang, A.Tian, Acta Phys.-Chim. 1996, 12(2), 97-101.
	Theoretical Studies of the Excited States and Intra-Ionic Charge Transfer of O3^-
29	Hongxin Huang, Z. Cao, Chem. Research and Application, 1996, 8(3), 408-411.
	Study of Trial Wave Function for Fixed-Node Quantum Monte Carlo Method
28	Z. Cao, H. Huang, Acta Sci. Nat. Uni. Norm. Hunan, 1996, 19(1), 54-58.
	A Path Integral Quantum Monte Carlo Method for Atoms amd Molecules.
27	H Huang, Z. Cao, J. Chem. Phys.,1996, 104, 200-205.
	A novel method for optimizing quantum Monte Carlo wave functions
26	H Huang, Z. Cao, M Lei, J. Mol. Struct.(THEOCHEM), 1996,370: 55-63.
	Self-optimizing diffusion quantum Monte Carlo calculation: the singlet- triplet splitting in CH2
25	Z. Cao Chemistry Chinese Chem. Soc. 1996, 10, 25-29.
	Continuous Symmetry Measures
24	H.Huang, Z. Cao, Y. Zeng, X. Kang, Acta Sci. Nat. Uni. Norm. Hunan, 1996,19(4), 62-68.
	Optimized Wavefunctions for Quantum Monte Carlo Calculations
23	Z. Cao, A Tian, J. Mol. Struct. (THEOCHEM), 1995, 334:45-50.
	Theoretical investigation of the reactions of the dicarbon cation C2^+ with O2
22	Z. Cao, J Zhang, A Tian, G Yan, J. Mol. Struct. (THEOCHEM), 1995, 333: 191-197.?
	Low-lying electronic states and harmonic vibrational frequencies of HCB, HBC, HCB^- and HBC^-
21	Z. Cao, Acta Sci. Nat. Uni. Norm. Hunan, 1995, 18(2), 36-39.
	The Structure and Stability of One New Type of Carbon Tube Cage-Alkene
20	Z. Cao, A. Tian, Acta Phys.-Chim. 1995, 11(9), 828-830.
	Theoretical Investigations of the Carbon Clusters C12 and Carbon Tube-alkane C12H12
19	Z. Cao, A. Tian, G. Yan, Chinese J. Chem. Phys. 1994, 437-441
	The Effect of Nuclear Motions on Electronic Transition Probability,
18	J. Zhang, Z. Cao, J. Gu, A. Tian, G. Yan, Acta Phys.-Chim. 1994, 10(5), 396-398.
	Electronic Structure for the Ground and Excited State of Si2,
17	Z. Cao, A. Tian, G. Yan, Acta Phys.-Chim. 1994, 10(5), 387-390.
	Theoretical Studies of Spectra of the Excited States and Conversion Barriers of a State to State for HCB and HCB^-
16	Z. Cao, G. Liang, A. Tian, G. Yan, Acta Chimica Sinica, 1994, 52(3), 223-227.
	The Structure and Bonding Behavior of B4 Elemental Clusters
15	Z. Cao, Acta Phys.-Chim. 1993, 9(6), 770-775.
	Guoming Liang, Anmin Tian, Guosen Yan, The Bonding Properties for Linear Carbon Element Clusters
14	A Tian, Z. Cao, J Zhang, G Yan, J. Mol. Struct. (THEOCHEM), 1993, 285, 293-296.
	A theoretical study of the migration of hydrogen in molecule C2H and molecular ion C2H^-
13	G Yan, Z. Cao, G Liang , A Tian, J. Mol. Struct. (THEOCHEM), 1993, 282, 283-286.
	The singly and doubly excited states of B2 and their spectra,
12	Z. Cao, A Tian, G Liang ,G Yan, Chinese Chem. Letters, 1993, 4, 75-78.
	Theoretical studies of the excited states and stabilities of B3, B3^- and B3^+,
11	Z. Cao, G. Yan, A. Tian, Chem. J. Chinese Uni. 1993, 14(5), 711-713.
	Singly and Strongly Bound Multiply Excited States of B2,
10	Z. Cao, G. Yan, A. Tian, Chinese Science Bulletin, 1993, 38(3), 233-235.
	The Structure and Stability of B4 Elemental Clusters
9	J. Deng, et. al, Z. Cao, et. al, Synthesis Chemistry, 1993, 1(3), 220.
8	Z. Cao, J. Sichuan Uni. 1993, 30(2), 221-226
	A Model of the Associated Solvate and Solubility
7	Z. Cao, G. Yan, Chinese Uni. Chem. 1993, 8(3), 58-59.
	The Effect of Spherical Symmetry of Electronic Cloud Distribution on Electronic Configuration
6	Z. Cao, Zemin Sun, Guosen Yan, Chem. J. Chinese Uni. 1992, 13(3), 398-400.
	Studies on Model Potential Function and MNDO, MINDO/3 Method of Force Fields for Polyatomic Molecules
5	Z. Cao,Zemin Sun, Guosen Yan, J. Sichuan Uni. 1992, 29(2), 246-253
	Quantum Chemical Studies on Force Fields and Vibrational Frequencies of Formic Acid Monomer and Transition
4	Z. Cao, Guoming Liang, Anmin Tian, Guosen Yan, Aoqing Tang, Qianshu Li, Chinese J. Chem. Phys. 1992, 5(6), 491-498.
	The Structures and Stabilities for Linear Carbon Element Clusters Cn^e��n ��15, |e| ��2��
3	Zemin Sun, Z. Cao, Guosen Yan, Chinese J. Atom. Mol. Phys. 1991, 8(2), 1859-1864
	Quantum Chemical Study on Force Fields of Polyatomic Molecules and Molecular Ions
2	Zemin Sun, Z. Cao, Guosen Yan, Chemical Research and Application, 1990, 2(3), 39-44.
	Vibrational Analyses of Silicon-Hydrogen Bonds in Amourphous Silicon,
1	Zemin Sun, Z. Cao, Guosen Yan, Chinese J. Chem. Phys. 1990, 3(5), 350-356.
	Research in the Calculation of Force Field of Polyatomic Molecule Utilizing Model Potential Function Method

Center for Theoretical Chemistry,Xiamen University
2006.11, All rights reversed.