Publikationen des MPI für Kohlenforschung

Publikationen von Xin Wu

Zeitschriftenartikel (7)

2019
Zeitschriftenartikel
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.
Zeitschriftenartikel
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
Zeitschriftenartikel
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.
Zeitschriftenartikel
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
Zeitschriftenartikel
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
Zeitschriftenartikel
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
Zeitschriftenartikel
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.

Buchkapitel (1)

2016
Buchkapitel
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., Hrsg.; Walker, R. C., Goetz, A. W., Hrsg.; John Wiley & Sons: Chichester, 2016; S 239–257.

Hochschulschrift - Doktorarbeit (1)

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