Hai Xiao - Dissemin

Papers authored by Hai Xiao

This paper is made freely available by the publisher.

2016 Hai Xiao

, 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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Hai Xiao

, Andres Jaramillo-Botero, Patrick L. Theofanis, William A. Goddard

Non-adiabatic dynamics modeling framework for materials in extreme conditions

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This paper is available in a repository.

Hai Xiao

First principles based multiparadigm modeling of electronic structures and dynamics

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2014 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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Qi An, William A. Iii Goddard, Hai Xiao

, Tao Cheng

Deformation Induced Solid–Solid Phase Transitions in Gamma Boron

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Qi An, Hai Xiao

, William A. Goddard, Xiangying Meng

Stability of NNO and NPO Nanotube Crystals

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2013 Hai Xiao

, Qi An, William A. Goddard, Wei-Guang Liu, Sergey V. Zybin

Formation of the –N(NO)N(NO)– polymer at high pressure and stabilization at ambient conditions

Download from www.pnas.org

Xiangying Meng, Hai Xiao

, Xiaohong Wen, William A. Goddard Iii, Song Li, Gaowu Qin

Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: First-principles calculations

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2012 Patrick L. Theofanis, Andres Jaramillo-Botero, William A. Goddard, Hai Xiao

Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon

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2011 Hai Xiao

, Jamil Tahir-Kheli, William A. Iii Goddard

Accurate Band Gaps for Semiconductors from Density Functional Theory

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2010 Hai Xiao

, Han-Shi Hu, W. H. Eugen Schwarz, W. H. Eugen Schwarz, Jun Li

Theoretical Investigations of Geometry, Electronic Structure and Stability of UO6: Octahedral Uranium Hexoxide and Its Isomers

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Papers authored by Hai Xiao