| Halogen bonding: the σ-hole: Proceedings of “Modeling interactions in biomolecules II”, Prague, September 5th–9th, 2005 T Clark, M Hennemann, JS Murray, P Politzer Journal of molecular modeling 13, 291-296, 2007 | 2411 | 2007 |
| Solvatochromic covalent organic frameworks L Ascherl, EW Evans, M Hennemann, D Di Nuzzo, AG Hufnagel, M Beetz, ... Nature Communications 9 (1), 3802, 2018 | 188 | 2018 |
| Polarization-induced σ-holes and hydrogen bonding M Hennemann, JS Murray, P Politzer, KE Riley, T Clark Journal of molecular modeling 18, 2461-2469, 2012 | 134 | 2012 |
| Improving the charge transport in self-assembled monolayer field-effect transistors: from theory to devices CM Jäger, T Schmaltz, M Novak, A Khassanov, A Vorobiev, ... Journal of the American Chemical Society 135 (12), 4893-4900, 2013 | 90 | 2013 |
| CypScore: Quantitative prediction of reactivity toward cytochromes P450 based on semiempirical molecular orbital theory M Hennemann, A Friedl, M Lobell, J Keldenich, A Hillisch, T Clark, ... ChemMedChem: Chemistry Enabling Drug Discovery 4 (4), 657-669, 2009 | 85 | 2009 |
| Energy efficient ultrahigh flux separation of oily pollutants from water with superhydrophilic nanoscale metal–organic framework architectures A Mähringer, M Hennemann, T Clark, T Bein, DD Medina Angewandte Chemie International Edition 60 (10), 5519-5526, 2021 | 69 | 2021 |
| EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations M Hennemann, T Clark Journal of molecular modeling 20, 1-11, 2014 | 58 | 2014 |
| In silico prediction of buffer solubility based on quantum-mechanical and HQSAR-and topology-based descriptors AH Göller, M Hennemann, J Keldenich, T Clark Journal of chemical information and modeling 46 (2), 648-658, 2006 | 45 | 2006 |
| Solvation Largely Accounts for the Effect of N-Alkylation on the Properties of Nickel(II/I) and Chromium(III/II) Cyclam Complexes T Clark, M Hennemann, R Van Eldik, D Meyerstein Inorganic chemistry 41 (11), 2927-2935, 2002 | 41 | 2002 |
| P6 Manganocene and P3 Cymantrene: Consequences of the Inclusion of Phosphorus Atoms in Mn‐Coordinated Cyclopentadienyl Ligands T Clark, A Elvers, FW Heinemann, M Hennemann, M Zeller, U Zenneck Angewandte Chemie International Edition 39 (12), 2087-2091, 2000 | 38 | 2000 |
| EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions JT Margraf, M Hennemann, B Meyer, T Clark Journal of Molecular Modeling 21, 1-7, 2015 | 30 | 2015 |
| A QSPR-Approach to the Estimation of the pK HB of Six-Membered Nitrogen-Heterocycles using Quantum Mechanically Derived Descriptors M Hennemann, T Clark Molecular modeling annual 8, 95-101, 2002 | 30 | 2002 |
| Near‐infrared Fourier transform surface‐enhanced Raman scattering spectroscopy of 1, 4‐benzodiazepine drugs employing gold films over nanospheres G Trachta, B Schwarze, G Brehm, S Schneider, M Hennemann, T Clark Journal of Raman spectroscopy 35 (5), 368-383, 2004 | 27 | 2004 |
| An Electrically Conducting Three‐Dimensional Iron–Catecholate Porous Framework A Mähringer, M Döblinger, M Hennemann, C Gruber, D Fehn, PI Scheurle, ... Angewandte Chemie International Edition 60 (33), 18065-18072, 2021 | 25 | 2021 |
| Quantum mechanics-based properties for 3D-QSAR A El Kerdawy, S Güssregen, H Matter, M Hennemann, T Clark Journal of chemical information and modeling 53 (6), 1486-1502, 2013 | 24 | 2013 |
| Ambiphilicity: A Characteristic Reactivity Principle of π‐Bound Phosphorus Heterocycles C Topf, T Clark, FW Heinemann, M Hennemann, S Kummer, H Pritzkow, ... Angewandte Chemie International Edition 41 (21), 4047-4052, 2002 | 22 | 2002 |
| Oriented Thiophene‐Extended Benzotrithiophene Covalent Organic Framework Thin Films: Directional Electrical Conductivity L Frey, JF Pöhls, M Hennemann, A Mähringer, S Reuter, T Clark, ... Advanced Functional Materials 32 (47), 2205949, 2022 | 19 | 2022 |
| Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes CR Wick, M Hennemann, JJP Stewart, T Clark Journal of molecular modeling 20, 1-6, 2014 | 18 | 2014 |
| Predicting the sites and energies of noncovalent intermolecular interactions using local properties A El Kerdawy, CR Wick, M Hennemann, T Clark Journal of chemical information and modeling 52 (4), 1061-1071, 2012 | 17 | 2012 |
| EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics JT Margraf, M Hennemann, T Clark Journal of Molecular Modeling 26, 1-9, 2020 | 16 | 2020 |
Christof M JägerDirector in Data Science and Modelling, AstraZenecaVerified email at astrazeneca.com
