| Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis C Fonseca Guerra, JW Handgraaf, EJ Baerends, FM Bickelhaupt Journal of computational chemistry 25 (2), 189-210, 2004 | 1145 | 2004 |
| Chiral Induction Effects in Ruthenium(II) Amino Alcohol Catalysed Asymmetric Transfer Hydrogenation of Ketones: An Experimental and Theoretical Approach DGI Petra, JNH Reek, JW Handgraaf, EJ Meijer, P Dierkes, PCJ Kamer, ... Chemistry–A European Journal 6 (15), 2818-2829, 2000 | 195 | 2000 |
| Realistic modeling of ruthenium-catalyzed transfer hydrogenation JW Handgraaf, EJ Meijer Journal of the American Chemical Society 129 (11), 3099-3103, 2007 | 165 | 2007 |
| Iridium (I) versus ruthenium (II). A computational study of the transition metal catalyzed transfer hydrogenation of ketones JW Handgraaf, JNH Reek, EJ Meijer Organometallics 22 (15), 3150-3157, 2003 | 112 | 2003 |
| Ab initio molecular dynamics study of liquid methanol JW Handgraaf, TS van Erp, EJ Meijer Chemical physics letters 367 (5-6), 617-624, 2003 | 100 | 2003 |
| Density-functional theory-based molecular simulation study of liquid methanol JW Handgraaf, EJ Meijer, MP Gaigeot The Journal of chemical physics 121 (20), 10111-10119, 2004 | 94 | 2004 |
| Multiscale computer simulation studies of water-based montmorillonite/poly (ethylene oxide) nanocomposites R Toth, DJ Voorn, JW Handgraaf, JGEM Fraaije, M Fermeglia, S Pricl, ... Macromolecules 42 (21), 8260-8270, 2009 | 80 | 2009 |
| BEJ, and FM Bickelhaupt CF Guerra, JW Handgraaf J. Comp. Chem 25, 189, 2003 | 77 | 2003 |
| Uniting Polypeptides with Sequence-Designed Peptides: Synthesis and Assembly of Poly(γ-benzyl l-glutamate)-b-Coiled-Coil Peptide Copolymers HR Marsden, JW Handgraaf, F Nudelman, NAJM Sommerdijk, A Kros Journal of the American Chemical Society 132 (7), 2370-2377, 2010 | 71 | 2010 |
| A complete multiscale modelling approach for polymer–clay nanocomposites G Scocchi, P Posocco, JW Handgraaf, JGEM Fraaije, M Fermeglia, S Pricl Chemistry–A European Journal 15 (31), 7586-7592, 2009 | 60 | 2009 |
| Method of moments for computational microemulsion analysis and prediction in tertiary oil recovery JGEM Fraaije, K Tandon, S Jain, JW Handgraaf, M Buijse Langmuir 29 (7), 2136-2151, 2013 | 59 | 2013 |
| Molecular dynamics study of onset of water gelation around the collagen triple helix JW Handgraaf, F Zerbetto Proteins: Structure, Function, and Bioinformatics 64 (3), 711-718, 2006 | 46 | 2006 |
| Two-dimensional ordered β-sheet lipopeptide monolayers S Cavalli, JW Handgraaf, EE Tellers, DC Popescu, M Overhand, K Kjaer, ... Journal of the American Chemical Society 128 (42), 13959-13966, 2006 | 44 | 2006 |
| Structure of self-aggregated alamethicin in ePC membranes detected by pulsed electron-electron double resonance and electron spin echo envelope modulation spectroscopies AD Milov, RI Samoilova, YD Tsvetkov, M De Zotti, F Formaggio, C Toniolo, ... Biophysical Journal 96 (8), 3197-3209, 2009 | 42 | 2009 |
| Surfactant optimization for EOR using advanced chemical computational methods M Buijse, K Tandon, S Jain, JW Handgraaf, JG Fraaije SPE Improved Oil Recovery Conference?, SPE-154212-MS, 2012 | 32 | 2012 |
| Supramolecular Structure of Self‐Assembling Alamethicin Analog Studied by ESR and PELDOR AD Milov, MI Samoilova, YD Tsvetkov, M Jost, C Peggion, F Formaggio, ... Chemistry & Biodiversity 4 (6), 1275-1298, 2007 | 30 | 2007 |
| Solvent Effects on the Secondary Structure of the Membrane‐Active Zervamicin Determined by PELDOR Spectroscopy AD Milov, YD Tsvetkov, EY Gorbunova, LG Mustaeva, TV Ovchinnikova, ... Chemistry & Biodiversity 4 (6), 1243-1255, 2007 | 22 | 2007 |
| Coarse-grained simulations of polymer-grafted nanoparticles: structural stability and interfacial behavior N Nair, M Park, JW Handgraaf, FM Cassiola The Journal of Physical Chemistry B 120 (35), 9523-9539, 2016 | 20 | 2016 |
| Continuous Chirality Measure in Reaction Pathways of Ruthenium‐Catalyzed Transfer Hydrogenation of Ketones JW Handgraaf, JNH Reek, L Bellarosa, F Zerbetto Advanced Synthesis & Catalysis 347 (6), 792-802, 2005 | 16 | 2005 |
| Accelerated surfactant selection for EOR using computational methods M Buijse, K Tandon, S Jain, A Jain, JW Handgraaf, JG Fraaije SPE Asia Pacific Enhanced Oil Recovery Conference, SPE-165268-MS, 2013 | 14 | 2013 |
