| Isolation and Characterization of Sc2C2@C68: A Metal‐Carbide Endofullerene with a Non‐IPR Carbon Cage ZQ Shi, X Wu, CR Wang, X Lu, H Shinohara Angewandte Chemie International Edition 45 (13), 2107-2111, 2006 | 208 | 2006 |
| Semiempirical quantum-chemical orthogonalization-corrected methods: theory, implementation, and parameters PO Dral, X Wu, L Spörkel, A Koslowski, W Weber, R Steiger, M Scholten, ... Journal of chemical theory and computation 12 (3), 1082-1096, 2016 | 166 | 2016 |
| Crystal Structures of Saturn‐Like C50Cl10 and Pineapple‐Shaped C64Cl4: Geometric Implications of Double‐ and Triple‐Pentagon‐Fused Chlorofullerenes X Han, SJ Zhou, YZ Tan, X Wu, F Gao, ZJ Liao, RB Huang, YQ Feng, X Lu, ... Angewandte Chemie International Edition 47 (29), 5340-5343, 2008 | 128 | 2008 |
| Two Ih-symmetry-breaking C60 isomers stabilized by chlorination YZ Tan, ZJ Liao, ZZ Qian, RT Chen, X Wu, H Liang, X Han, F Zhu, ... Nature Materials 7 (10), 790-794, 2008 | 127 | 2008 |
| Dimetalloendofullerene U2@C60 Has a U−U Multiple Bond Consisting of Sixfold One-Electron-Two-Center Bonds X Wu, X Lu Journal of the American Chemical Society 129 (7), 2171-2177, 2007 | 107 | 2007 |
| Semiempirical quantum-chemical orthogonalization-corrected methods: Benchmarks for ground-state properties PO Dral, X Wu, L Spörkel, A Koslowski, W Thiel Journal of chemical Theory and Computation 12 (3), 1097-1120, 2016 | 105 | 2016 |
| Semiempirical quantum-chemical methods with orthogonalization and dispersion corrections PO Dral, X Wu, W Thiel Journal of Chemical Theory and Computation 15 (3), 1743-1760, 2019 | 80 | 2019 |
| An Entrant of Smaller Fullerene: C56 Captured by Chlorines and Aligned in Linear Chains YZ Tan, X Han, X Wu, YY Meng, F Zhu, ZZ Qian, ZJ Liao, MH Chen, X Lu, ... Journal of the American Chemical Society 130 (46), 15240-15241, 2008 | 76 | 2008 |
| Semiempirical quantum chemical calculations accelerated on a hybrid multicore CPU–GPU computing platform X Wu, A Koslowski, W Thiel Journal of chemical theory and computation 8 (7), 2272-2281, 2012 | 67 | 2012 |
| Hybrid quantum and classical simulations of the dihydrofolate reductase catalyzed hydride transfer reaction on an accurate semi-empirical potential energy surface D Doron, DT Major, A Kohen, W Thiel, X Wu Journal of Chemical Theory and Computation 7 (10), 3420-3437, 2011 | 60 | 2011 |
| Specific reaction path hamiltonian for proton transfer in water: reparameterized semiempirical models X Wu, W Thiel, S Pezeshki, H Lin Journal of Chemical Theory and Computation 9 (6), 2672-2686, 2013 | 55 | 2013 |
| Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation X Wu, PO Dral, A Koslowski, W Thiel Journal of Computational Chemistry 40 (4), 638-649, 2019 | 12 | 2019 |
| Structures and Electronic Properties of M2C2@ C78 (M= Ti, Zr, Hf): A Density Functional Theory Study X Wu, X Lu, K Tan, Q Zhang Journal of Nanoscience and Nanotechnology 7 (4-5), 1346-1352, 2007 | 12 | 2007 |
| Noctua2 Supercomputer C Bauer, T Kenter, M Lass, L Mazur, M Meyer, H Nitsche, H Riebler, ... Journal of large-scale research facilities JLSRF 9 (1), 2024 | 11 | 2024 |
| Computing and compressing electron repulsion integrals on FPGAs X Wu, T Kenter, R Schade, TD Kühne, C Plessl 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom …, 2023 | 6 | 2023 |
| Semiempirical Quantum Chemistry X Wu, A Koslowski, W Thiel Electronic Structure Calculations on Graphics Processing Units: From Quantum …, 2016 | 5 | 2016 |
| Semiempirical Quantum Chemistry on High-Performance Heterogeneous Computers X Wu Heinrich-Heine-Universität Düsseldorf Düsseldorf, 2014 | 3 | 2014 |
