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Dmitrij Rappoport
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Property-optimized Gaussian basis sets for molecular response calculations
D Rappoport, F Furche
The Journal of chemical physics 133 (13), 2010
17602010
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
7822020
Density functional methods for excited states: equilibrium structure and electronic spectra
F Furche, D Rappoport
Theoretical and computational chemistry 16, 93-128, 2005
392*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
2752004
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
1712005
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
1432015
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
1432014
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
1382010
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
1242009
Approximate density functionals: which should I choose?
D Rappoport, NRM Crawford, F Furche, K Burke
Encyclopedia of Inorganic Chemistry, 2006
1092006
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
982007
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
642013
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
602018
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
572015
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
562023
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
552014
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
542014
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
502016
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
492015
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
492015
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