| The Relation Between Ring Currents and Hydrogenation Enthalpies for Assessing the Degree of Aromaticity C Kumar, H Fliegl, D Sundholm J. Phys. Chem. A 121 (38), 7282–7289, 2017 | 48 | 2017 |
| Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method C Kumar, H Fliegl, F Jensen, AM Teale, S Reine, T Kjærgaard International Journal of Quantum Chemistry 118 (16), 2018 | 20 | 2018 |
| Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr2 model system M Amsler, P Deglmann, M Degroote, MP Kaicher, M Kiser, M Kühn, ... The Journal of Chemical Physics 159 (4), 2023 | 16* | 2023 |
| Implementation of nuclear velocity perturbation and magnetic field perturbation theory in CP2K and their application to vibrational circular dichroism E Ditler, T Zimmermann, C Kumar, S Luber Journal of Chemical Theory and Computation 18 (4), 2448-2461, 2022 | 14 | 2022 |
| Classical and quantum cost of measurement strategies for quantum-enhanced auxiliary field quantum monte carlo M Kiser, A Schroeder, GLR Anselmetti, C Kumar, N Moll, M Streif, ... New Journal of Physics 26 (3), 033022, 2024 | 13 | 2024 |
| Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials C Kumar, S Luber The Journal of Chemical Physics 156, 154104, 2022 | 10 | 2022 |
| Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach E Ditler, C Kumar, S Luber The Journal of Chemical Physics 154, 104121, 2021 | 10 | 2021 |
| Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting C Kumar, T Kjærgaard, T Helgaker, H Fliegl The Journal of Chemical Physics 145, 234108, 2016 | 10 | 2016 |
| Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer C Di Paola, E Plekhanov, M Krompiec, C Kumar, E Marsili, F Du, D Weber, ... npj Computational Materials 10 (1), 285, 2024 | 4 | 2024 |
| Vibrational circular dichroism spectra of natural products by means of the nuclear velocity perturbation theory E Ditler, C Kumar, S Luber Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 298, 122769, 2023 | 3 | 2023 |
| Quantum Computing for Automotive Applications: From Algorithms to Applications BMWGQ Team, J Klepsch, JR Finžgar, F Kiwit, L Hölscher, M Erdmann, ... arXiv preprint arXiv:2409.14183, 2024 | | 2024 |
| Evaluating Ground State Energies of Chemical Systems with Low-Depth Quantum Circuits and High Accuracy S Sun, C Kumar, K Shen, E Shishenina, CB Mendl arXiv preprint arXiv:2402.13960, 2024 | | 2024 |
Heike FlieglSenior Researcher at FIZ KarlsruheVerified email at fiz-karlsruhe.de