| Property-optimized Gaussian basis sets for molecular response calculations D Rappoport, F Furche The Journal of chemical physics 133 (13), 2010 | 1905 | 2010 |
| 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), 2020 | 930 | 2020 |
| Density functional methods for excited states: equilibrium structure and electronic spectra F Furche, D Rappoport Theoretical and computational chemistry 16, 93-128, 2005 | 404* | 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 | 279 | 2004 |
| 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 | 186 | 2015 |
| Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules D Rappoport, F Furche The Journal of chemical physics 122 (6), 2005 | 175 | 2005 |
| 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 | 149 | 2014 |
| 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 | 141 | 2010 |
| 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 | 127 | 2009 |
| Approximate density functionals: Which should I choose? D Rappoport, NRM Crawford, F Furche, K Burke Encyclopedia of Inorganic Chemistry, 2006 | 119 | 2006 |
| TURBOMOLE: Today and tomorrow YJ Franzke, C Holzer, JH Andersen, T Begušić, F Bruder, S Coriani, ... Journal of chemical theory and computation 19 (20), 6859-6890, 2023 | 102 | 2023 |
| 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), 2007 | 100 | 2007 |
| 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, 2013 | 67 | 2013 |
| Quadratic response properties from TDDFT: Trials and tribulations SM Parker, D Rappoport, F Furche Journal of chemical theory and computation 14 (2), 807-819, 2018 | 66 | 2018 |
| Uncertainty of prebiotic scenarios: the case of the non-enzymatic reverse tricarboxylic acid cycle DY Zubarev, D Rappoport, A Aspuru-Guzik Scientific reports 5 (1), 8009, 2015 | 63 | 2015 |
| 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), 7022, 2014 | 57 | 2014 |
| Introducing Ionic and/or Hydrogen Bonds into the SAM//Ga2O3 Top-Interface of AgTS/S(CH2)nT//Ga2O3/EGaIn Junctions CM Bowers, KC Liao, HJ Yoon, D Rappoport, M Baghbanzadeh, ... Nano letters 14 (6), 3521-3526, 2014 | 56 | 2014 |
| Tunneling across SAMs containing oligophenyl groups CM Bowers, D Rappoport, M Baghbanzadeh, FC Simeone, KC Liao, ... The Journal of Physical Chemistry C 120 (21), 11331-11337, 2016 | 54 | 2016 |
| Anomalously rapid tunneling: charge transport across self-assembled monolayers of oligo (ethylene glycol) M Baghbanzadeh, CM Bowers, D Rappoport, T Żaba, L Yuan, K Kang, ... Journal of the American Chemical Society 139 (22), 7624-7631, 2017 | 50 | 2017 |
| Charge tunneling along short oligoglycine chains M Baghbanzadeh, CM Bowers, D Rappoport, T Żaba, M Gonidec, ... Angewandte Chemie International Edition 54 (49), 14743-14747, 2015 | 50 | 2015 |
