| 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 | 944 | 2020 |
| Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems G Schmitz, C Hättig, DP Tew Physical Chemistry Chemical Physics 16 (40), 22167-22178, 2014 | 115 | 2014 |
| Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD (F12*) using Laplace transformation techniques G Schmitz, C Hättig The Journal of Chemical Physics 145 (23), 234107, 2016 | 87 | 2016 |
| A cubic scaling PNO–MP2 method using a hybrid OSV–PNO approach with an iterative direct generation of OSVs G Schmitz, B Helmich, C Haettig Molecular Physics 111 (16-17), 2463-2476, 2013 | 75 | 2013 |
| Machine learning for potential energy surfaces: An extensive database and assessment of methods G Schmitz, IH Godtliebsen, O Christiansen The Journal of Chemical Physics 150 (24), 244113, 2019 | 69 | 2019 |
| Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements C Hättig, G Schmitz, J Koßmann Physical Chemistry Chemical Physics 14 (18), 6549-6555, 2012 | 68 | 2012 |
| Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation G Schmitz, O Christiansen The Journal of Chemical Physics 148 (24), 241704, 2018 | 65 | 2018 |
| Assessment of the DLPNO Binding Energies of Strongly Noncovalent Bonded Atmospheric Molecular Clusters G Schmitz, J Elm ACS omega 5 (13), 7601-7612, 2020 | 55 | 2020 |
| Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling G Schmitz, DG Artiukhin, O Christiansen The Journal of Chemical Physics 150 (13), 131102, 2019 | 46 | 2019 |
| Accuracy of explicitly correlated local PNO-CCSD (T) G Schmitz, C Hättig Journal of chemical theory and computation 13 (6), 2623-2633, 2017 | 46 | 2017 |
| The PNO–MP2 gradient and its application to molecular geometry optimisations MS Frank, G Schmitz, C Hättig Molecular Physics 115 (3), 343-356, 2017 | 43 | 2017 |
| A Gaussian process regression adaptive density guided approach for potential energy surface construction G Schmitz, EL Klinting, O Christiansen The Journal of Chemical Physics 153 (6), 064105, 2020 | 29 | 2020 |
| Massive assessment of the binding energies of atmospheric molecular clusters AB Jensen, J Kubečka, G Schmitz, O Christiansen, J Elm Journal of Chemical Theory and Computation 18 (12), 7373-7383, 2022 | 20 | 2022 |
| Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals B Fiedler, G Schmitz, C Hättig, J Friedrich Journal of chemical theory and computation 13 (12), 6023-6042, 2017 | 17 | 2017 |
| Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics O Yönder, G Schmitz, C Hättig, R Schmid, P Debiagi, C Hasse, ... The Journal of Physical Chemistry A, 2020 | 16 | 2020 |
| Atomic-batched tensor decomposed two-electron repulsion integrals G Schmitz, NK Madsen, O Christiansen The Journal of Chemical Physics 146 (13), 134112, 2017 | 12 | 2017 |
| An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants G Schmitz, Ö Yönder, B Schnieder, R Schmid, C Hättig Journal of Computational Chemistry 42 (32), 2264-2282, 2021 | 10 | 2021 |
| Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques MS Frank, G Schmitz, C Hättig The Journal of Chemical Physics 153 (3), 034109, 2020 | 9 | 2020 |
| Gaussian Process Regression Adaptive Density-Guided Approach: Towards Calculations of Potential Energy Surfaces for Larger Molecules DG Artiukhin, IH Godtliebsen, G Schmitz, O Christiansen arXiv preprint arXiv:2303.15188, 2023 | 7 | 2023 |
| Accuracy of frequencies obtained with the aid of explicitly correlated wave function based methods G Schmitz, O Christiansen Journal of chemical theory and computation 13 (8), 3602-3613, 2017 | 7 | 2017 |
