| Scalable electron correlation methods. 3. Efficient and accurate parallel local coupled cluster with pair natural orbitals (PNO-LCCSD) M Schwilk, Q Ma, C Köppl, HJ Werner Journal of chemical theory and computation 13 (8), 3650-3675, 2017 | 159 | 2017 |
| Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near-inverse-linear scaling in the number of processors HJ Werner, G Knizia, C Krause, M Schwilk, M Dornbach Journal of chemical theory and computation 11 (2), 484-507, 2015 | 148 | 2015 |
| Scalable electron correlation methods. 4. Parallel explicitly correlated local coupled cluster with pair natural orbitals (PNO-LCCSD-F12) Q Ma, M Schwilk, C Köppl, HJ Werner Journal of chemical theory and computation 13 (10), 4871-4896, 2017 | 115 | 2017 |
| Communication: Improved pair approximations in local coupled-cluster methods M Schwilk, D Usvyat, HJ Werner The Journal of chemical physics 142 (12), 121102, 2015 | 85 | 2015 |
| Machine learning the computational cost of quantum chemistry S Heinen, M Schwilk, GF von Rudorff, OA von Lilienfeld Machine Learning: Science and Technology 1 (2), 025002, 2020 | 45 | 2020 |
| Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions A Kilaj, J Wang, P Straňák, M Schwilk, U Rivero, L Xu, OA von Lilienfeld, ... Nature Communications 12 (1), 1-8, 2021 | 27 | 2021 |
| Dinuclear planar chiral ferrocenyl gold (I) & gold (II) complexes MA Garcia, W Frey, MR Ringenberg, M Schwilk, R Peters Chemical Communications 51 (94), 16806-16809, 2015 | 20 | 2015 |
| The C (3 P)+ O 2 (3 Σ− g)↔ CO 2↔ CO (1 Σ+)+ O (1 D)/O (3 P) Reaction: Thermal and Vibrational Relaxation Rates from 15 K to 20000 K JCSV Veliz, D Koner, M Schwilk, RJ Bemish, M Meuwly Physical Chemistry Chemical Physics, 2021 | 19 | 2021 |
| Large yet bounded: Spin gap ranges in carbenes M Schwilk, DN Tahchieva, OA von Lilienfeld arXiv preprint arXiv:2004.10600, 2020 | 19 | 2020 |
| The N (4 S)+ O 2 (X 3 Σ− g)↔ O (3 P)+ NO (X 2 Π) reaction: thermal and vibrational relaxation rates for the 2 A′, 4 A′ and 2 A′′ states JCSV Veliz, D Koner, M Schwilk, RJ Bemish, M Meuwly Physical Chemistry Chemical Physics 22 (7), 3927-3939, 2020 | 14 | 2020 |
| Organometallic Fe–Fe Interactions: Beyond Common Metal–Metal Bonds and Inverse Mixed‐Valent Charge Transfer MR Ringenberg, M Schwilk, F Wittkamp, UP Apfel, W Kaim Chemistry–A European Journal 23 (8), 1770-1774, 2017 | 13 | 2017 |
| Explicitly correlated local electron correlation methods HJ Werner, C Köppl, Q Ma, M Schwilk Fragmentation: Toward Accurate Calculations on Complex Molecular Systems, 1-79, 2017 | 11 | 2017 |
| : Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics D Koner, M Schwilk, S Patra, EJ Bieske, M Meuwly The Journal of Chemical Physics 153 (4), 044302, 2020 | 7 | 2020 |
| Assessment of DFT for endohedral complexes' dipole moment: PNO-LCCSD-F12 as a reference method J Kozłowska, M Schwilk, A Roztoczyńska, W Bartkowiak Physical Chemistry Chemical Physics 20 (46), 29374-29388, 2018 | 4 | 2018 |
| Correction to Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12) Q Ma, M Schwilk, C Köppl, HJ Werner Journal of chemical theory and computation 14 (12), 6750-6750, 2018 | 2 | 2018 |
| Non-covalent interactions between molecular dimers (S66) in electric fields M Schwilk, PD Mezei, DN Tahchieva, OA von Lilienfeld arXiv preprint arXiv:2109.15225, 2021 | 1 | 2021 |
| The C(P) + O() CO CO()+ O(D)/O(P) Reaction: Thermal and Vibrational Relaxation Rates from 15 K to 20000 K JCSV Veliz, D Koner, M Schwilk, RJ Bemish, M Meuwly arXiv preprint arXiv:2103.06521, 2021 | | 2021 |
| N: Full-Dimensional Potential Energy Surface, Vibrational Energy Levels and Ground State Dynamics D Koner, M Schwilk, S Patra, EJ Bieske, M Meuwly arXiv preprint arXiv:2004.12404, 2020 | | 2020 |
| Reaction: Thermal and Vibrational Relaxation Rates for the 2 A, 4 A and 2 A States JCSV Veliz, D Koner, M Schwilk, RJ Bemish, M Meuwly | | 2020 |
| Development of an Accurate and Efficient PNO-based Local Coupled Cluster Method M Schwilk University of Stuttgart, 2019 | | 2019 |
Qianli MaUniversity of Stuttgart在 theochem.uni-stuttgart.de 的电子邮件经过验证
