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
154 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
146 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
107 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
83 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
40 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
37 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
25 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
17 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
12 2017 : Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamicsD Koner, M Schwilk, S Patra, EJ Bieske, M Meuwly
The Journal of Chemical Physics 153 (4), 044302, 2020
7 2020 Fragmentation: Toward accurate calculations on complex molecular systems; Chapter: Explicitly correlated local electron correlation methods HJ Werner, C Köppl, Q Ma, M Schwilk
John Wiley & Sons, 2017
4 2017 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
3 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