Tao Cheng - Dissemin

Papers authored by Tao Cheng

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2016 Tao Cheng

, William A. Goddard

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water

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This paper is made freely available by the publisher.

Hai Xiao

, Tao Cheng

, William A. Goddard, Ravishankar Sundararaman

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)

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Chuyang Cheng, Tao Cheng

, Hai Xiao

, Matthew D. Krzyaniak, Yuping Wang, Paul R. Mcgonigal, Marco Frasconi, Jonathan C. Barnes, Albert C. Fahrenbach, Michael R. Wasielewski, William A. Goddard, J. Fraser Stoddart

Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes

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2015 Tao Cheng

, Hai Xiao

, William A. Goddard

Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0

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Hyung Mo Jeong, Kyung Min Choi, Tao Cheng

, Dong Ki Lee, Renjia Zhou, Il Woo Ock, Delia J. Milliron, William A. Goddard, Jeung Ku Kang

Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life

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Cai-Chao Ye, Qi An, William A. Goddard, Tao Cheng

, Sergey Zybin, Xue-Hai Ju

Initial Decomposition Reactions of Bicyclo-HMX [BCHMX orcis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations

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Qi An, Tao Cheng

, William A. Goddard, Sergey V. Zybin

Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations

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Cai-Chao Ye, Qi An, Tao Cheng

, Sergey Zybin, Saber Naserifar, Xue-Hai Ju, William A. Goddard Iii

Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials

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Asghar Aryanfar, Tao Cheng

, Boris V. Merinov, William A. Goddard, Agustin J. Colussi, Michael R. Hoffmann

Lithium Dendrite Inhibition on Post-Charge Anode Surface: The Kinetics Role

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2014 Cai-Chao Ye, Qi An, William A. Goddard Iii, Tao Cheng

, Wei-Guang Liu, Sergey V. Zybin, Xue-Hai Ju

Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: Implications for a promising energetic material

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Qi An, Wei-Guang Liu, William A. Goddard, Tao Cheng

, Sergey V. Zybin, Hai Xiao

Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

Tao Cheng

, Andrés Jaramillo-Botero, William A. Goddard, Huai Sun

Correction to Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion

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Qi An, William A. Goddard, Tao Cheng

Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide

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Tao Cheng

, Andres Jaramillo-Botero, William A. Goddard, Huai Sun

Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion

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2012 Tao Cheng

, Huai Sun

Adsorption of Ethanol Vapor on Mica Surface under Different Relative Humidities: A Molecular Simulation Study

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This paper was not found in any repository, but could be made available legally by the author.

Tao Cheng

, Feng Li, Jianxing Dai, Huai Sun

Prediction of the mutual solubility of water and dipropylene glycol dimethyl ether using molecular dynamics simulation

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2010 Tao Cheng

, Qing Chen, Feng Li, Huai Sun

Classic Force Field for Predicting Surface Tension and Interfacial Properties of Sodium Dodecyl Sulfate

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2008 Xiaofeng Li, Lifeng Zhao, Tao Cheng

, Lianchi Liu, Huai Sun

One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide

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Lifeng Zhao, Tao Cheng

, Huai Sun

On the accuracy of predicting shear viscosity of molecular liquids using the periodic perturbation method

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Papers authored by Tao Cheng