| Copper Guanidinoquinoline Complexes as Entatic State Models of Electron‐Transfer Proteins J Stanek, N Sackers, F Fink, M Paul, L Peters, R Grunzke, A Hoffmann, ... Chemistry–A European Journal 23 (62), 15738-15745, 2017 | 34 | 2017 |
| Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature T Culpitt, LDM Peters, EI Tellgren, T Helgaker The Journal of Chemical Physics 155 (2), 2021 | 33 | 2021 |
| Implications of Guanidine Substitution on Copper Complexes as Entatic‐State Models A Hoffmann, J Stanek, B Dicke, L Peters, B Grimm‐Lebsanft, A Wetzel, ... European Journal of Inorganic Chemistry 2016 (29), 4731-4743, 2016 | 28 | 2016 |
| Finding reactive configurations: a machine learning approach for estimating energy barriers applied to Sirtuin 5 B von der Esch, JCB Dietschreit, LDM Peters, C Ochsenfeld Journal of Chemical Theory and Computation 15 (12), 6660-6667, 2019 | 27 | 2019 |
| Efficient and accurate Born–Oppenheimer molecular dynamics for large molecular systems LDM Peters, J Kussmann, C Ochsenfeld Journal of Chemical Theory and Computation 13 (11), 5479-5485, 2017 | 21 | 2017 |
| Molecular dynamics of linear molecules in strong magnetic fields L Monzel, A Pausch, LDM Peters, EI Tellgren, T Helgaker, W Klopper The Journal of Chemical Physics 157 (5), 2022 | 19 | 2022 |
| Analytic calculation of the Berry curvature and diagonal Born–Oppenheimer correction for molecular systems in uniform magnetic fields T Culpitt, LDM Peters, EI Tellgren, T Helgaker The Journal of Chemical Physics 156 (4), 2022 | 19 | 2022 |
| Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields LDM Peters, T Culpitt, L Monzel, EI Tellgren, T Helgaker The Journal of Chemical Physics 155 (2), 2021 | 19 | 2021 |
| Calculating free energies from the vibrational density of states function: Validation and critical assessment LDM Peters, JCB Dietschreit, J Kussmann, C Ochsenfeld The Journal of Chemical Physics 150 (19), 2019 | 17 | 2019 |
| Identifying free energy hot-spots in molecular transformations JCB Dietschreit, LDM Peters, J Kussmann, C Ochsenfeld The Journal of Physical Chemistry A 123 (10), 2163-2170, 2019 | 13 | 2019 |
| Quantitative comparison of experimental and computed IR-spectra extracted from ab initio molecular dynamics B Esch, LDM Peters, L Sauerland, C Ochsenfeld Journal of Chemical Theory and Computation 17 (2), 985-995, 2021 | 11 | 2021 |
| Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors LDM Peters, J Kussmann, C Ochsenfeld Journal of Chemical Theory and Computation 15 (12), 6647-6659, 2019 | 11 | 2019 |
| Magnetic-translational sum rule and approximate models of the molecular Berry curvature LDM Peters, T Culpitt, EI Tellgren, T Helgaker The Journal of Chemical Physics 157 (13), 2022 | 8 | 2022 |
| Combining graphics processing units, simplified time-dependent density functional theory, and finite-difference couplings to accelerate nonadiabatic molecular dynamics LDM Peters, J Kussmann, C Ochsenfeld The Journal of Physical Chemistry Letters 11 (10), 3955-3961, 2020 | 7 | 2020 |
| Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects S Vogler, JCB Dietschreit, LDM Peters, C Ochsenfeld Molecular Physics 118 (19-20), e1772515, 2020 | 6 | 2020 |
| Time-dependent nuclear-electronic orbital Hartree–Fock theory in a strong uniform magnetic field T Culpitt, LDM Peters, EI Tellgren, T Helgaker The Journal of Chemical Physics 158 (11), 2023 | 5 | 2023 |
| Molecular vibrations in the presence of velocity-dependent forces EI Tellgren, T Culpitt, LDM Peters, T Helgaker The Journal of Chemical Physics 158 (12), 2023 | 3 | 2023 |
| Berry population analysis: Atomic charges from the berry curvature in a magnetic field LDM Peters, T Culpitt, EI Tellgren, T Helgaker Journal of Chemical Theory and Computation 19 (4), 1231-1242, 2023 | 3 | 2023 |
| A Fermi smearing variant of the Tamm–Dancoff approximation for nonadiabatic dynamics involving S1–S transitions: Validation and application to azobenzene LDM Peters, J Kussmann, C Ochsenfeld The Journal of Chemical Physics 153 (9), 2020 | 1 | 2020 |
| Non-adiabatic coupling matrix elements in a magnetic field: geometric gauge dependence and Berry phase T Culpitt, EI Tellgren, LDM Peters, T Helgaker arXiv preprint arXiv:2407.14607, 2024 | | 2024 |
