Publications of Xin Wu

Journal Article (7)

2019
Journal Article
Dral, P. O.; Wu, X.; Thiel, W. Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation 2019, 15, 1743–1760.
Journal Article
Wu, X.; Dral, P. O.; Koslowski, A.; Thiel, W. Big Data Analysis of Ab Initio Molecular Integrals in the Neglect of Diatomic Differential Overlap Approximation. Journal of Computational Chemistry 2019, 40, 638–649.
2016
Journal Article
Dral, P. O.; Wu, X.; Spörkel, L.; Koslowski, A.; Thiel, W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation 2016, 12, 1097–1120.
Journal Article
Dral, P. O.; Wu, X.; Spörkel, L.; Koslowski, A.; Weber, W.; Steiger, R.; Scholten, M.; Thiel, W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. Journal of Chemical Theory and Computation 2016, 12, 1082–1096.
2013
Journal Article
Wu, X.; Thiel, W.; Pezeshki, S.; Lin, H. Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models. Journal of Chemical Theory and Computation 2013, 9, 2672–2686.
2012
Journal Article
Wu, X.; Koslowski, A.; Thiel, W. Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform. Journal of Chemical Theory and Computation 2012, 8, 2272–2281.
2011
Journal Article
Doron, D.; Major, D. T.; Kohen, A.; Thiel, W.; Wu, X. Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2011, 7, 3420–3437.

Book Chapter (1)

2016
Book Chapter
Wu, X.; Koslowski, A.; Thiel, W. Semiempirical Quantum Chemistry. In Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics; Walker, R. C., Goetz, A. W., Eds.; Walker, R. C., Goetz, A. W., Series Eds.; John Wiley & Sons: Chichester, 2016; pp 239–257.

Thesis - PhD (1)

2014
Thesis - PhD
Wu, X. Semiempirical Quantum Chemistry on High-Performance Heterogeneous Computers. PhD Thesis, Heinrich-Heine Universität, Düsseldorf, 2014.
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