| Relativistic effects in gold chemistry. I. Diatomic gold compounds P Schwerdtfeger, M Dolg, WHE Schwarz, GA Bowmaker, PDW Boyd The Journal of chemical physics 91 (3), 1762-1774, 1989 | 948 | 1989 |
| The Lewis electron-pair bonding model: modern energy decomposition analysis L Zhao, M Hermann, WHE Schwarz, G Frenking Nature Reviews Chemistry, 1, 2019 | 220 | 2019 |
| Relativistic atomic orbital contractions and expansions: magnitudes and explanations EJ Baerends, WHE Schwarz, P Schwerdtfeger, JG Snijders Journal of Physics B: Atomic, Molecular and Optical Physics 23 (19), 3225, 1990 | 181 | 1990 |
| Nine questions on energy decomposition analysis J Andrés, PW Ayers, RA Boto, R Carbó‐Dorca, H Chermette, J Cioslowski, ... Journal of computational chemistry, 2019 | 133 | 2019 |
| Six questions on topology in theoretical chemistry PL Ayers, RJ Boyd, P Bultinck, M Caffarel, R Carbó-Dorca, M Causá, ... Computational and theoretical chemistry 1053, 2-16, 2015 | 118 | 2015 |
| Quasi-relativistic density functional study of aurophilic interactions SG Wang, WHE Schwarz Journal of the American Chemical Society 126 (4), 1266-1276, 2004 | 114 | 2004 |
| Icon of chemistry: the periodic system of chemical elements in the new century SG Wang, WHE Schwarz Angewandte Chemie International Edition 48 (19), 3404-3415, 2009 | 105 | 2009 |
| Measuring orbitals: provocation or reality? WHE Schwarz Angewandte Chemie International Edition 45 (10), 1508-1517, 2006 | 103 | 2006 |
| Das Kombinierte Näherungsverfahren WHE Schwarz Theoretica chimica acta 11 (4), 307-324, 1968 | 100 | 1968 |
| Electron difference densities and chemical bonding WHE Schwarz, P Valtazanos, K Ruedenberg Theoretica chimica acta 68 (6), 471-506, 1985 | 89 | 1985 |
| Accuracy and limitations of the pseudopotential method TC Chang, P Habitz, WHE Schwarz Theoretica chimica acta 44 (1), 61-76, 1977 | 88 | 1977 |
| Uranyl-glycine-water complexes in solution: Comprehensive computational modeling of coordination geometries, stabilization energies, and luminescence properties J Su, K Zhang, WHE Schwarz, J Li Inorganic chemistry 50 (6), 2082-2093, 2011 | 87 | 2011 |
| On closed-shell interactions, polar covalences, d shell holes, and direct images of orbitals: the case of cuprite SG Wang, WHE Schwarz Angewandte Chemie International Edition 39 (10), 1757-1761, 2000 | 84 | 2000 |
| X‐Ray Absorption Spectroscopy on Free Molecules WHE Schwarz Angewandte Chemie International Edition in English 13 (7), 454-465, 1974 | 84 | 1974 |
| A diuranium carbide cluster stabilized inside a C 80 fullerene cage X Zhang, W Li, L Feng, X Chen, A Hansen, S Grimme, S Fortier, ... Nature communications 9 (1), 2753, 2018 | 79 | 2018 |
| The full story of the electron configurations of the transition elements WHE Schwarz Journal of Chemical Education 87 (4), 444-448, 2010 | 78 | 2010 |
| Properties and Stabilities of MX, MX2, and M2X2 Compounds (M= Zn, Cd, Hg; X= F, Cl, Br, I) M Liao, Q Zhang, WHE Schwarz Inorganic Chemistry 34 (22), 5597-5605, 1995 | 73 | 1995 |
| The mercury-mercury bond in inorganic and organometallic compounds. A theoretical study P Schwerdtfeger, PDW Boyd, S Brienne, JS McFeaters, M Dolg, MS Liao, ... Inorganica chimica acta 213 (1-2), 233-246, 1993 | 72 | 1993 |
| Theoretical basis and correct explanation of the periodic system: review and update WHE Schwarz, RL Rich Journal of Chemical Education 87 (4), 435-443, 2010 | 66 | 2010 |
| Continuous change from valence to Rydberg type states. An example of XUV spectroscopy WHE Schwarz Chemical Physics 9 (1-2), 157-164, 1975 | 64 | 1975 |
