| Property-optimized Gaussian basis sets for molecular response calculations D Rappoport, F Furche The Journal of chemical physics 133 (13), 134105, 2010 | 1008 | 2010 |
| {III}-density functional methods for excited states: Equilibrium structure and electronic spectra F Furche, D Rappoport Computational photochemistry 16, 93-128, 2005 | 351* | 2005 |
| Photoinduced intramolecular charge transfer in 4-(Dimethyl) aminobenzonitrile− A Theoretical Perspective D Rappoport, F Furche Journal of the American Chemical Society 126 (4), 1277-1284, 2004 | 243 | 2004 |
| Computational photochemistry M Olivucci Elsevier, 2005 | 176 | 2005 |
| Analytical time-dependent density functional derivative methods within the RI- approximation, an approach to excited states of large molecules D Rappoport, F Furche The Journal of chemical physics 122 (6), 064105, 2005 | 148 | 2005 |
| Separation of electromagnetic and chemical contributions to surface-enhanced Raman spectra on nanoengineered plasmonic substrates SK Saikin, Y Chu, D Rappoport, KB Crozier, A Aspuru-Guzik The Journal of Physical Chemistry Letters 1 (18), 2740-2746, 2010 | 116 | 2010 |
| Computational inorganic and bioinorganic chemistry EI Solomon, RA Scott, RB King John Wiley & Sons, 2013 | 108 | 2013 |
| On the chemical bonding effects in the Raman response: Benzenethiol adsorbed on silver clusters SK Saikin, R Olivares-Amaya, D Rappoport, M Stopa, A Aspuru-Guzik Physical chemistry chemical physics 11 (41), 9401-9411, 2009 | 103 | 2009 |
| Complex chemical reaction networks from heuristics-aided quantum chemistry D Rappoport, CJ Galvin, DY Zubarev, A Aspuru-Guzik Journal of chemical theory and computation 10 (3), 897-907, 2014 | 79 | 2014 |
| Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory D Rappoport, F Furche The Journal of chemical physics 126 (20), 201104, 2007 | 79 | 2007 |
| Iron: inorganic & coordination chemistry J Burgess, MV Twigg Encyclopedia of Inorganic Chemistry, 2006 | 71* | 2006 |
| Approximate density functionals: which should I choose? D Rappoport, NRM Crawford, F Furche, K Burke Encyclopedia of Inorganic and Bioinorganic Chemistry, 2011 | 57 | 2011 |
| The binding of benzoarylsulfonamide ligands to human carbonic anhydrase is insensitive to formal fluorination of the ligand MR Lockett, H Lange, B Breiten, A Heroux, W Sherman, D Rappoport, ... Angewandte Chemie 125 (30), 7868-7871, 2013 | 55 | 2013 |
| Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI … A Hellweg, D Rappoport Physical Chemistry Chemical Physics 17 (2), 1010-1017, 2015 | 49 | 2015 |
| TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations SG Balasubramani, GP Chen, S Coriani, M Diedenhofen, MS Frank, ... The Journal of chemical physics 152 (18), 184107, 2020 | 45 | 2020 |
| TURBOMOLE, version 6.0/6.3 R Ahlrichs, F Furche, C Hättig Universität Karlsruhe, 2009 | 42 | 2009 |
| Quantum chemical approach to estimating the thermodynamics of metabolic reactions A Jinich, D Rappoport, I Dunn, B Sanchez-Lengeling, R Olivares-Amaya, ... Scientific reports 4 (1), 1-6, 2014 | 40 | 2014 |
| Uncertainty of prebiotic scenarios: the case of the non-enzymatic reverse tricarboxylic acid cycle DY Zubarev, D Rappoport, A Aspuru-Guzik Scientific reports 5, 8009, 2015 | 39 | 2015 |
| Synthesis and Stereochemical Properties of Chiral Square Complexes of Iron(II) T Bark, A von Zelewsky, D Rappoport, M Neuburger, S Schaffner, ... Chemistry–A European Journal 10 (19), 4839-4845, 2004 | 35 | 2004 |
| TURBOMOLE (v. 5.6) R Ahlrichs, MK Armbruster, M Bär, HP Baron, R Bauernschmitt, ... Universität Karlsruhe, Karlsruhe, Germany, 2003 | 35 | 2003 |
