Publikationen von Xin Wu
Alle Typen
Zeitschriftenartikel (7)
2019
Zeitschriftenartikel
15 (3), S. 1743 - 1760 (2019)
Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation
Zeitschriftenartikel
40 (4), S. 638 - 649 (2019)
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. Journal of Computational Chemistry 2016
Zeitschriftenartikel
12 (3), S. 1097 - 1120 (2016)
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation
Zeitschriftenartikel
12 (3), S. 1082 - 1096 (2016)
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. Journal of Chemical Theory and Computation 2013
Zeitschriftenartikel
9 (6), S. 2672 - 2686 (2013)
Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models. Journal of Chemical Theory and Computation 2012
Zeitschriftenartikel
8 (7), S. 2272 - 2281 (2012)
Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform. Journal of Chemical Theory and Computation 2011
Zeitschriftenartikel
7, S. 3420 - 3437 (2011)
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 Buchkapitel (1)
2016
Buchkapitel
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
Semiempirical Quantum Chemistry on High-Performance Heterogeneous Computers. Dissertation, 230 S., Heinrich-Heine-Universität Düsseldorf, Düsseldorf (2014)