Publications
\(^\dagger\)SCU undergraduate student \(\quad ^+\)contributed equally \(\quad ^\ast\)corresponding author \(\quad \) Google Scholar
2025
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A. M. M. Kai\(^{\dagger+}\), T. T. Nguyen\(^{\dagger+}\), R. Grotjahn\(^\ast\). Assessment of Strong-Correlation Corrected Range-Separated Local Hybrid Functionals for Metalloenzyme Reactions. ChemXriv 2025, DOI: 10.26434/chemrxiv-2025-4v6r0.
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E. Bednářová\(^\ast\), R. Grotjahn\(^\ast\), C. Lin, K. A. Xie, Y. Karube, J. S. Owen, C. L. Joe, B. C. Lainhart, T. C. Sherwood, T. Rovis\(^\ast\). From Structure to Function: Designing Iridium Catalysts with Spin-Forbidden Excitation for Low-Energy Light-Driven Reactions. J. Am. Chem. Soc. 2025, 147, 12511.
Prior to SCU
2025
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A. Rajabi, D. K. Nguyen, R. Grotjahn, F. Furche\(^\ast\). Theoretical Characterization of Bis(pentaisopropylcyclopentadienyl) Rare-Earth Metallocenes. Inorg. Chem. 2025, 64, 9477.
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S. Majumdar, R. Grotjahn, A. Rajabi, B. Feng, L. N. Mohanam, G. S. Phun, N. Lutfi, M. Khan, D. Rappoport, F. Furche\(^\ast\). Mechanism of the Non-Kasha Fluorescence in Pyrene. J. Comput. Chem. 2025, 46, e70040.
2024
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A. Rajabi, R. Grotjahn, D. Rappoport, F. Furche\(^\ast\). A DFT Perspective on Organometallic Lanthanide Chemistry. Dalton Trans. 2024, 53, 410.
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R. Grotjahn\(^\ast\), J. Purnomo, D. Jin, N. Lutfi, F. Furche\(^\ast\). Chemically Accurate Singlet–Triplet Gaps of Arylcarbenes from Local Hybrid Density Functionals. J. Phys. Chem. A 2024, 128, 6046.
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R. Grotjahn\(^\ast\), F. Furche\(^\ast\). Comment on: ``Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation’’. J. Phys. Chem. Lett. 2024, 15, 6237.
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K. Gilbert-Bass, C. R. Stennett, R. Grotjahn, J. W. Ziller, F. Furche\(^\ast\), W. J. Evans\(^\ast\). Exploring sulfur donor atom coordination chemistry with La(II), Nd(II), and Tm(II) using a terphenylthiolate ligand. Chem. Commun. 2024, 60, 4601.
2023
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R. Grotjahn\(^\ast\). Learning from the 4-(dimethylamino)benzonitrile twist: Two-parameter range-separated local hybrid functional with high accuracy for triplet and charge-transfer excitations. J. Chem. Phys. 2023, 159, 174102.
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R. Grotjahn\(^\ast\), F. Furche\(^\ast\). Gauge-Invariant Excited-State Linear and Quadratic Response Properties within the Meta-Generalized Gradient Approximation. J. Chem. Theory Comput. 2023, 19, 4897.
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R. Grotjahn\(^\ast\), M. Kaupp\(^\ast\). A Look at Real-World Transition-Metal Thermochemistry and Kinetics with Local Hybrid Functionals. Isr. J. Chem. 2023, 63, e202200021.
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S. Fürst, M. Haasler, R. Grotjahn, M. Kaupp\(^\ast\). Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited States. J. Chem. Theory Comput. 2023, 19, 488.
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Y. J. Franzke\(^+\), C. Holzer\(^+\), J. H. Andersen, T. Begušić, F. Bruder, S. Coriani, F. Della Sala, E. Fabiano, D. A. Fedotov, S. Fürst, S. Gillhuber, R. Grotjahn, M. Kaupp, M. Kehry, M. Krstić, F. Mack, S. Majumdar, B. D. Nguyen, S. M. Parker, F. Pauly, A. Pausch, E. Perlt, G. S. Phun, A. Rajabi, D. Rappoport, B. Samal, T. Schrader, M. Sharma, E. Tapavicza, R. S. Treß, V. Voora, A. Wodyński, J. M. Yu, B. Zerulla, F. Furche\(^\ast\), C. Hättig\(^\ast\), M. Sierka\(^\ast\), D. P. Tew\(^\ast\), F. Weigend\(^\ast\). TURBOMOLE: Today and Tomorrow. J. Chem. Theory Comput. 2023, 19, 6859.
2022
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R. Grotjahn\(^\ast\), F. Furche, M. Kaupp\(^\ast\). Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations. J. Chem. Phys. 2022, 157, 111102.
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D. P. Harrison\(^+\), R. Grotjahn\(^+\), M. Naher, S. M. B. H. Ghazvini, D. M. Mazzucato, M. Korb, S. A. Moggach, C. Lambert, M. Kaupp\(^\ast\), P. J. Low\(^\ast\). Quantum Interference in Mixed-Valence Complexes: Tuning Electronic Coupling Through Substituent Effects. Angew. Chem. Int. Ed. 2022, 61, e202211000.
2021
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R. Grotjahn\(^\ast\), M. Kaupp\(^\ast\). Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?. J. Chem. Phys. 2021, 155, 124108.
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R. Grotjahn\(^\ast\), M. Kaupp\(^\ast\). Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2$^\prime$-bipyridine)-Metal Complexes. J. Phys. Chem. A 2021, 125, 7099.
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R. Grotjahn. Development, Implementation and Validation of Excited-State Gradients for Local Hybrid Functionals. Technische Universität Berlin 2021, Ph.D. Thesis.
2020
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M. Haasler, T. M. Maier, R. Grotjahn, S. Gückel, A. V. Arbuznikov, M. Kaupp\(^\ast\). A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left–Right Correlation. J. Chem. Theory Comput. 2020, 16, 5645.
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J. Wen, M. Turowski, P. I. Dron, J. Chalupský, R. Grotjahn, T. M. Maier, S. M. Fatur, Z. Havlas, J. C. Johnson, M. Kaupp\(^\ast\), J. Michl\(^\ast\). Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives. J. Phys. Chem. C 2020, 124, 60.
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R. Grotjahn, G. J. Lauter, M. Haasler, M. Kaupp\(^\ast\). Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities. J. Phys. Chem. A 2020, 124, 8346.
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S. G. Balasubramani, G. P. Chen, S. Coriani, M. Diedenhofen, M. S. Frank, Y. J. Franzke\(^\ast\), F. Furche\(^\ast\), R. Grotjahn, M. E. Harding, C. Hättig\(^\ast\), A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. Marefat Khah, S. Karbalaei Khani, T. Müller, F. Mack, B. D. Nguyen, S. M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D. P. Tew, C. van Wüllen, V. K. Voora, F. Weigend, A. Wodyński, J. M. Yu. TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations. J. Chem. Phys. 2020, 152, 184107.
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H. Dolati, L. C. Haufe, L. Denker, A. Lorbach, R. Grotjahn, G. Hörner\(^\ast\), R. Frank\(^\ast\). Two $\pi$-Electrons Make the Difference: From BODIPY to BODIIM Switchable Fluorescent Dyes. Chem. Eur. J. 2020, 26, 1422.
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R. Grotjahn, M. Kaupp\(^\ast\). Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra. J. Chem. Theory Comput. 2020, 16, 5821.
2019
- R. Grotjahn, F. Furche, M. Kaupp\(^\ast\). Development and Implementation of Excited-State Gradients for Local Hybrid Functionals. J. Chem. Theory Comput. 2019, 15, 5508.
2017
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R. Grotjahn, T. M. Maier, J. Michl, M. Kaupp\(^\ast\). Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores. J. Chem. Theory Comput. 2017, 13, 4984.
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C. Dobbe, R. Grotjahn, T. Gebensleben, L. D. Alphei, V. Becker, J. A. Becker\(^\ast\). Reactive Wetting Controlled by Very Small Vertical Temperature Gradients in a Chemical Transport Mini Reactor. Z. Phys. Chem. 2017, 232, 79.
2016
- S. Püschel-Schlotthauer\(^\ast\), V. Meiwes Turrión, T. Stieger, R. Grotjahn, C. K. Hall, M. G. Mazza, M. Schoen. A novel model for smectic liquid crystals: Elastic anisotropy and response to a steady-state flow. J. Chem. Phys. 2016, 145, 164903.
2015
- L. D. Alphei\(^\ast\), R. Grotjahn, C. Dobbe, M. Douvidzon, R. Janhsen, T. Gebensleben, T. Alznauer, V. Becker, J. A. Becker. Relating wetting and reduction processes in the Si-liquid/SiO2-solid interface. J. Cryst. Growth 2015, 419, 165.
2013
- L. D. Alphei\(^\ast\), R. Grotjahn, V. Becker, R. Janhsen, M. Douvidzon, J. A. Becker. Reaction enhanced wetting of quartz by silicon droplets and its instabilities. J Mater Sci 2013, 48, 7350.