Tao Wang

发表

REACTION THERMODYNAMICS IN CHEMICAL VAPOR DEPOSITION OF BORON CARBIDES WITH BCl3–C3H6 (PROPENE)-H2 PRECURSORS

Kehe Su, Q. Zeng, Lai-fei Cheng, 2008 .

Advances in methods and algorithms in a modern quantum chemistry program package.

Shawn T. Brown, Andrew C. Simmonett, R. D. Adamson, 2006, Physical chemistry chemical physics : PCCP.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

Hydrogen Adsorption Structures and Energetics on Iron Surfaces at High Coverage

Tao Wang, Shengguang Wang, M. Beller, 2014 .

Structures of seven molybdenum surfaces and their coverage dependent hydrogen adsorption.

Tao Wang, Yong Yang, M. Beller, 2016, Physical chemistry chemical physics : PCCP.

Surface morphology of orthorhombic Mo2C catalyst and high coverage hydrogen adsorption

Tao Wang, Yong Yang, M. Beller, 2016 .

Adsorption Equilibria of CO Coverage on β-Mo2C Surfaces

Tao Wang, Shengguang Wang, Jianguo Wang, 2012 .

Stability of β-Mo2C Facets from ab Initio Atomistic Thermodynamics

Tao Wang, Shengguang Wang, Jianguo Wang, 2011 .

Computational studies on the mechanisms for the gas-phase reaction between thiophene and NO3

Tao Wang, Weichao Zhang, B. Du, 2008 .

EFFECTS ON THE CHEMICAL STEREODYNAMICS OF THE INITIAL VIBRATIONAL EXCITATION IN THE F + LiH (v = 0-2, j = 0) → LiF + H REACTION

Tao Wang, 2012 .

Electronic structures and energies of Fe2(CO)n (n=0-9).

Tao Wang, Shengguang Wang, Jianguo Wang, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Coverage-Dependent N2 Adsorption and Its Modification of Iron Surfaces Structures

Tao Wang, Yong Yang, M. Beller, 2016 .

Acrolein Hydrogenation on Ni(111)

Tao Wang, M. Beller, H. Jiao, 2013 .

Room-Temperature C–C σ-Bond Activation of Biphenylene Derivatives on Cu(111)

Tao Wang, J. P. Calupitan, F. Schiller, 2023, The journal of physical chemistry letters.

Co-adsorption and mutual interaction of nCO + mH2 on the Fe(1 1 0) and Fe(1 1 1) surfaces

Tao Wang, Yong Yang, M. Beller, 2016 .

Theoretical study on the mechanism of the CrO2+ + C2H4 reaction in gas phase

Tao Wang, Xingwen Zheng, Yongcheng Wang, 2007 .

Coverage dependent water dissociative adsorption on Fe(110) from DFT computation.

Tao Wang, Jianguo Wang, Shaoli Liu, 2015, Physical chemistry chemical physics : PCCP.

High Coverage Water Aggregation and Dissociation on Fe(100): A Computational Analysis

Tao Wang, Jianguo Wang, Shaoli Liu, 2014 .

Dissociative Hydrogen Adsorption on the Hexagonal Mo2C Phase at High Coverage

Tao Wang, M. Beller, Jianguo Wang, 2014 .

Hydrogen generation from formic acid decomposition on Ni(2 1 1), Pd(2 1 1) and Pt(2 1 1)

Tao Wang, M. Beller, H. Jiao, 2013 .

A DFT based method for calculating the surface energies of asymmetric MoP facets

Tao Wang, Li-yuan Fan, Haigang Lu, 2018 .

Coverage dependent adsorption and co-adsorption of CO and H₂ on the CdI₂-antitype metallic Mo₂C(001) surface.

Tao Wang, Yong Yang, M. Beller, 2015, Physical chemistry chemical physics : PCCP.

Stable surface terminations of orthorhombic Mo2C catalysts and their CO activation mechanisms

Tao Wang, M. Beller, Jianguo Wang, 2014 .

High Coverage CO Adsorption and Dissociation on the Orthorhombic Mo2C(100) Surface

Tao Wang, M. Beller, Jianguo Wang, 2014 .

Electronic structure of the two dehydro-meta-xylylene triradicals and their derivatives

Tao Wang, A. Krylov, 2006 .

The effect of substituents on electronic states' ordering in meta-xylylene diradicals: qualitative insights from quantitative studies.

Anna I Krylov, Tao Wang, Tao Wang, 2005, Journal of Chemical Physics.

Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions.

Anna I Krylov, Tao Wang, Tao Wang, 2005, The Journal of chemical physics.

INFLUENCE OF THE COLLISION ENERGY ON STEREODYNAMICS OF THE F + LiH (v = 0, j = 0) → LiF + H REACTION

Tao Wang, X. Miao, 2011 .

Coverage-Dependent CO Adsorption and Dissociation Mechanisms on Iron Surfaces from DFT Computations

Tao Wang, M. Beller, Jianguo Wang, 2014 .

Mechanism of coverage dependent CO adsorption and dissociation on the Mo(100) surface.

Tao Wang, H. Jiao, Xinxin Tian, 2017, Physical chemistry chemical physics : PCCP.

Molybdenum carbide catalysed hydrogen production from formic acid – A density functional theory study

Tao Wang, Matthias Beller, Haijun Jiao, 2014 .

Structures and energies of Cu clusters on Fe and Fe3C surfaces from density functional theory computation.

Tao Wang, Yong Yang, Jianguo Wang, 2014, Physical chemistry chemical physics : PCCP.

Adsorption Structures and Energies of Cun Clusters on the Fe(110) and Fe3C(001) Surfaces

Tao Wang, Yong Yang, Jianguo Wang, 2014 .

Mechanism for the gas-phase reaction between NO3 and furan: A theoretical study

Tao Wang, Weichao Zhang, B. Du, 2008 .

Energies and spin states of FeS(0/-), FeS2(0/-), Fe2S2(0/-), Fe3S4(0/-), and Fe4S4(0/-) clusters.

Tao Wang, Shengguang Wang, Jianguo Wang, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

About copper promotion in CH4 formation from CO hydrogenation on Fe(100): A density functional theory study

Tao Wang, Yong Yang, Jianguo Wang, 2017 .

Copper Promotion in CO Adsorption and Dissociation on the Fe(100) Surface

Tao Wang, Yong Yang, Jianguo Wang, 2014 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

Coverage Dependent Water Dissociative Adsorption on the Clean and O-Precovered Fe(111) Surfaces

Tao Wang, Jianguo Wang, Shaoli Liu, 2015 .

High Coverage CO Activation Mechanisms on Fe(100) from Computations

Tao Wang, M. Beller, Jianguo Wang, 2014 .

Oxygen Adsorption-Induced Morphological Evolution of Hägg Iron Carbide at High Oxygen Chemical Potentials

Tao Wang, Yong Yang, Wei Chen, 2021 .

Structures of seven molybdenum surfaces and their coverage dependent hydrogen adsorption.

Tao Wang, Yong Yang, M. Beller, 2016, Physical chemistry chemical physics : PCCP.

Theoretical study about adsorbed oxygen reduction over χ-Fe5C2: formation of H2O and CO2

Yu‐Fei Song, Tao Wang, X. Wen, 2022, Molecular Catalysis.

Surface Morphology of Cu Adsorption on Different Terminations of the Hägg Iron Carbide (χ-Fe5C2) Phase

Tao Wang, Yong Yang, Jianguo Wang, 2015 .