Publications of Xin Wu

Dral, P. O.; Wu, X.; Thiel, W.: Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation 15 (3), pp. 1743 - 1760 (2019)

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), pp. 638 - 649 (2019)

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), pp. 1097 - 1120 (2016)

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), pp. 1082 - 1096 (2016)

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), pp. 2672 - 2686 (2013)

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), pp. 2272 - 2281 (2012)

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, pp. 3420 - 3437 (2011)

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

Wu, X.: Semiempirical Quantum Chemistry on High-Performance Heterogeneous Computers. Dissertation, 230 pp., Heinrich-Heine-Universität Düsseldorf, Düsseldorf (2014)