| Planning chemical syntheses with deep neural networks and symbolic AI MHS Segler, M Preuss, MP Waller Nature 555 (7698), 604-610, 2018 | 1872 | 2018 |
| Generating focused molecule libraries for drug discovery with recurrent neural networks MHS Segler, T Kogej, C Tyrchan, MP Waller ACS central science 4 (1), 120-131, 2018 | 1605 | 2018 |
| Neural‐symbolic machine learning for retrosynthesis and reaction prediction MHS Segler, MP Waller Chemistry–A European Journal 23 (25), 5966-5971, 2017 | 606 | 2017 |
| Hybrid density functional theory for π‐stacking interactions: Application to benzenes, pyridines, and DNA bases MP Waller, A Robertazzi, JA Platts, DE Hibbs, PA Williams Journal of computational chemistry 27 (4), 491-504, 2006 | 279 | 2006 |
| Modelling chemical reasoning to predict and invent reactions MHS Segler, MP Waller Chemistry–A European Journal 23 (25), 6118-6128, 2017 | 212 | 2017 |
| Geometries of second-row transition-metal complexes from density-functional theory MP Waller, H Braun, N Hojdis, M Bühl Journal of chemical theory and computation 3 (6), 2234-2242, 2007 | 209 | 2007 |
| Cholesterol effect on the dipole potential of lipid membranes T Starke-Peterkovic, N Turner, MF Vitha, MP Waller, DE Hibbs, RJ Clarke Biophysical journal 90 (11), 4060-4070, 2006 | 174 | 2006 |
| pH-Switchable ampholytic supramolecular copolymers. H Frisch, JP Unsleber, D Lüdeker, M Peterlechner, G Brunklaus, M Waller, ... Angewandte Chemie International Edition 52 (38), 2013 | 141 | 2013 |
| 51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase MP Waller, M Bühl, KR Geethalakshmi, D Wang, W Thiel Chemistry–A European Journal 13 (17), 4723-4732, 2007 | 104 | 2007 |
| Adaptive quantum mechanics/molecular mechanics methods M Zheng, MP Waller Wiley Interdisciplinary Reviews: Computational Molecular Science 6 (4), 369-385, 2016 | 72 | 2016 |
| Investigating inclusion complexes using quantum chemical methods MP Waller, H Kruse, C Mueck-Lichtenfeld, S Grimme Chemical Society Reviews 41 (8), 3119-3128, 2012 | 68 | 2012 |
| A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs S Kumbhar, S Johannsen, RKO Sigel, MP Waller, J Müller Journal of inorganic biochemistry 127, 203-210, 2013 | 66 | 2013 |
| Experimental and theoretical charge density studies of tetrafluorophthalonitrile and tetrafluoroisophthalonitrile DE Hibbs, J Overgaard, JA Platts, MP Waller, MB Hursthouse The Journal of Physical Chemistry B 108 (11), 3663-3672, 2004 | 63 | 2004 |
| A density‐based adaptive quantum mechanical/molecular mechanical method MP Waller, S Kumbhar, J Yang ChemPhysChem 15 (15), 3218-3225, 2014 | 61 | 2014 |
| Nanodiamonds in sugar rings: an experimental and theoretical investigation of cyclodextrin–nanodiamond inclusion complexes J Voskuhl, M Waller, S Bandaru, BA Tkachenko, C Fregonese, ... Organic & Biomolecular Chemistry 10 (23), 4524-4530, 2012 | 61 | 2012 |
| ChemPreview: an augmented reality-based molecular interface M Zheng, MP Waller Journal of Molecular Graphics and Modelling 73, 18-23, 2017 | 60 | 2017 |
| 51V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases KR Geethalakshmi, MP Waller, W Thiel, M Bühl The Journal of Physical Chemistry B 113 (13), 4456-4465, 2009 | 51 | 2009 |
| Peptide‐based carbohydrate receptors M Rauschenberg, S Bandaru, MP Waller, BJ Ravoo Chemistry–A European Journal 20 (10), 2770-2782, 2014 | 49 | 2014 |
| Towards" alphachem": Chemical synthesis planning with tree search and deep neural network policies M Segler, M Preuß, MP Waller | 45 | 2017 |
| pH response and molecular recognition in a low molecular weight peptide hydrogel SC Lange, J Unsleber, P Drücker, HJ Galla, MP Waller, BJ Ravoo Organic & biomolecular chemistry 13 (2), 561-569, 2015 | 45 | 2015 |
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