| 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 | 844 | 2020 |
| Avoiding electron spill-out in QM/MM calculations on excited states with simple pseudopotentials A Marefat Khah, P Reinholdt, JMH Olsen, J Kongsted, C Hattig Journal of Chemical Theory and Computation 16 (3), 1373-1381, 2020 | 46 | 2020 |
| COSMO-RI-ADC (2) excitation energies and excited state gradients SK Khani, AM Khah, C Hättig Physical Chemistry Chemical Physics 20 (24), 16354-16363, 2018 | 36 | 2018 |
| Reducing molecular electronic hamiltonian simulation cost for linear combination of unitaries approaches I Loaiza, AM Khah, N Wiebe, AF Izmaylov Quantum Science and Technology 8 (3), 035019, 2023 | 31 | 2023 |
| Analytic excited state gradients for the QM/MM polarizable embedded second-order algebraic diagrammatic construction for the polarization propagator PE-ADC (2) A Marefat Khah, S Karbalaei Khani, C Hättig Journal of chemical theory and computation 14 (9), 4640-4650, 2018 | 17 | 2018 |
| Ultrafast dynamics of a triazene: Excited-state pathways and the impact of binding to the minor groove of DNA and further biomolecular systems L Grimmelsmann, A Marefat Khah, C Spies, C Hättig, P Nuernberger The Journal of Physical Chemistry Letters 8 (9), 1986-1992, 2017 | 16 | 2017 |
| Polarizable embedded RI-CC2 method for two-photon absorption calculations D Hrsak, A Marefat Khah, O Christiansen, C Hättig Journal of chemical theory and computation 11 (8), 3669-3678, 2015 | 15 | 2015 |
| Comparison of reaction field schemes for coupling continuum solvation models with wave function methods for excitation energies S Karbalaei Khani, A Marefat Khah, C Hättig Journal of Chemical Theory and Computation 16 (7), 4554-4564, 2020 | 8 | 2020 |
| How a linear triazene photoisomerizes in a volume-conserving fashion AM Khah, L Grimmelsmann, J Knorr, P Nuernberger, C Hättig Physical Chemistry Chemical Physics 20 (44), 28075-28087, 2018 | 8 | 2018 |
| Reducing molecular electronic Hamiltonian simulation cost for linear combination of unitaries approaches (2022) I Loaiza, AM Khah, N Wiebe, AF Izmaylov arXiv preprint arXiv:2208.08272, 0 | 5 | |
| Relaxation dynamics of the triazene compound Berenil in DNA-minor-groove confinement after photoexcitation A Marefat Khah, P Reinholdt, P Nuernberger, J Kongsted, C Hättig Journal of Chemical Theory and Computation 16 (8), 5203-5211, 2020 | 1 | 2020 |
| Polarizable Embedded ADC (2) gradients and DNA-confinement effects on the electronically excited-state relaxation pathways of Berenil A Marefat Khah Dissertation, Bochum, Ruhr-Universität Bochum, 2019, 2020 | | 2020 |
| Revisiting the Z-dependence of the electron density at the nuclei AM Khah, S Shahbazian arXiv preprint arXiv:1510.07299, 2015 | | 2015 |
