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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), 134105, 2010
14032010
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
3912020
III. Density functional methods for excited states: Equilibrium structure and electronic spectra
F Furche, D Rappoport
Computational photochemistry 16, 93-128, 2005
363*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
2562004
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
1632005
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
1262010
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
1142009
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
1092014
Which functional should I choose?
D Rappoport, NRM Crawford, F Furche, K Burke, C Wiley
Computational Inorganic and Bioinorganic Chemistry, Wiley-Blackwell, 2009
1062009
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
902007
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
832015
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
632013
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
512015
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
512014
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
462014
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
452018
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
422016
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
402015
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
392015
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
382017
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