| 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 | 958 | 2020 |
| 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 | 112 | 2023 |
| A Local Hybrid Functional with Wide Applicability and Good Balance between (De) Localization and Left–Right Correlation M Haasler, TM Maier, R Grotjahn, S Gückel, AV Arbuznikov, M Kaupp Journal of Chemical Theory and Computation 16 (9), 5645-5657, 2020 | 85 | 2020 |
| Development of a TDDFT-based protocol with local hybrid functionals for the screening of potential singlet fission chromophores R Grotjahn, TM Maier, J Michl, M Kaupp Journal of Chemical Theory and Computation 13 (10), 4984-4996, 2017 | 68 | 2017 |
| Development and Implementation of Excited-State Gradients for Local Hybrid Functionals R Grotjahn, F Furche, M Kaupp Journal of Chemical Theory and Computation 15 (10), 5508-5522, 2019 | 36 | 2019 |
| Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited States S Fürst, M Haasler, R Grotjahn, M Kaupp Journal of Chemical Theory and Computation 19 (2), 488-502, 2023 | 33 | 2023 |
| Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra R Grotjahn, M Kaupp Journal of Chemical Theory and Computation 16 (9), 5821-5834, 2020 | 26 | 2020 |
| Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities R Grotjahn, GJ Lauter, M Haasler, M Kaupp The Journal of Physical Chemistry A 124 (40), 8346-8358, 2020 | 25 | 2020 |
| Two π‐Electrons Make the Difference: From BODIPY to BODIIM Switchable Fluorescent Dyes H Dolati, LC Haufe, L Denker, A Lorbach, R Grotjahn, G Hörner, R Frank Chemistry–A European Journal 26 (6), 1422-1428, 2020 | 21 | 2020 |
| Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris (2, 2′-bipyridine)-Metal Complexes R Grotjahn, M Kaupp The Journal of Physical Chemistry A 125 (32), 7099-7110, 2021 | 20 | 2021 |
| Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies? R Grotjahn, M Kaupp The Journal of Chemical Physics 155 (12), 124108, 2021 | 17 | 2021 |
| Quantum Interference in Mixed‐Valence Complexes: Tuning Electronic Coupling Through Substituent Effects DP Harrison, R Grotjahn, M Naher, SMBH Ghazvini, DM Mazzucato, ... Angewandte Chemie International Edition 61 (45), e202211000, 2022 | 16 | 2022 |
| A Look at Real‐World Transition‐Metal Thermochemistry and Kinetics with Local Hybrid Functionals R Grotjahn, M Kaupp Israel Journal of Chemistry 63 (7-8), e202200021, 2023 | 15 | 2023 |
| Electronic States of 2, 3-Diamino-1, 4-naphthoquinone and Its N-Alkylated Derivatives J Wen, M Turowski, PI Dron, J Chalupský, R Grotjahn, TM Maier, SM Fatur, ... The Journal of Physical Chemistry C 124 (1), 60-69, 2019 | 15 | 2019 |
| Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations R Grotjahn, F Furche, M Kaupp The Journal of Chemical Physics 157 (11), 111102, 2022 | 14 | 2022 |
| A DFT perspective on organometallic lanthanide chemistry A Rajabi, R Grotjahn, D Rappoport, F Furche Dalton Transactions 53 (2), 410-417, 2024 | 12 | 2024 |
| Gauge-Invariant Excited-State Linear and Quadratic Response Properties within the Meta-Generalized Gradient Approximation R Grotjahn, F Furche Journal of Chemical Theory and Computation 19 (15), 4897-4911, 2023 | 11 | 2023 |
| Relating wetting and reduction processes in the Si-liquid/SiO2-solid interface LD Alphei, R Grotjahn, C Dobbe, M Douvidzon, R Janhsen, ... Journal of Crystal Growth 419, 165-171, 2015 | 10 | 2015 |
| Reaction enhanced wetting of quartz by silicon droplets and its instabilities LD Alphei, R Grotjahn, V Becker, R Janhsen, M Douvidzon, JA Becker Journal of Materials Science 48, 7350-7359, 2013 | 7 | 2013 |
| Exploring sulfur donor atom coordination chemistry with La (ii), Nd (ii), and Tm (ii) using a terphenylthiolate ligand K Gilbert-Bass, CR Stennett, R Grotjahn, JW Ziller, F Furche, WJ Evans Chemical Communications 60 (34), 4601-4604, 2024 | 5 | 2024 |
Martin KauppProfessor für Theoretische Chemie/Quantenchemie, Technische Universität BerlinAdresse e-mail validée de tu-berlin.de
