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 15 (3), S. 1743 - 1760 (2019)
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 40 (4), S. 638 - 649 (2019)
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 12 (3), S. 1097 - 1120 (2016)
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 12 (3), S. 1082 - 1096 (2016)
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 9 (6), S. 2672 - 2686 (2013)
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 8 (7), S. 2272 - 2281 (2012)
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 7, S. 3420 - 3437 (2011)

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, S. 239 - 257 (Hg. Walker, R. C.; Goetz, A. W.). John Wiley & Sons, Chichester (2016)

Hochschulschrift - Doktorarbeit (1)

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