Property-optimized Gaussian basis sets for molecular response calculations D Rappoport, F Furche
The Journal of chemical physics 133 (13), 134105, 2010
1333 2010 III. Density functional methods for excited states: Equilibrium structure and electronic spectra F Furche, D Rappoport
Computational photochemistry 16, 93-128, 2005
359 * 2005 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
322 2020 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
253 2004 Analytical time-dependent density functional derivative methods within the RI- D Rappoport, F Furche
The Journal of chemical physics 122 (6), 064105, 2005
161 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
124 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
113 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
105 2014 Which functional should I choose? D Rappoport, NRM Crawford, F Furche, K Burke, C Wiley
Computational Inorganic and Bioinorganic Chemistry, Wiley-Blackwell, 2009
102 2009 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
87 2007 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
74 2015 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
61 2013 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
51 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 (1), 1-7, 2015
50 2015 Introducing Ionic and/or Hydrogen Bonds into the SAM//Ga2 O3 Top-Interface of AgTS /S(CH2 )n 2 O3 /EGaIn Junctions CM Bowers, KC Liao, HJ Yoon, D Rappoport, M Baghbanzadeh, ...
Nano letters 14 (6), 3521-3526, 2014
43 2014 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
39 2018 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
39 2015 Characterizing the metal–SAM interface in tunneling junctions CM Bowers, KC Liao, T Zaba, D Rappoport, M Baghbanzadeh, B Breiten, ...
ACS nano 9 (2), 1471-1477, 2015
39 2015 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
38 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
37 2017 