Max Schwilk

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Qianli MaUniversity of StuttgartVerifisert e-postadresse på theochem.uni-stuttgart.de
O. Anatole von LilienfeldClark & CIFAR AI chair at University of Toronto/Vector Institute/Technical University BerlinVerifisert e-postadresse på utoronto.ca
Debasish KonerAssistant Professor at IIT HyderabadVerifisert e-postadresse på chy.iith.ac.in
M MeuwlyUniversity of BaselVerifisert e-postadresse på unibas.ch
Gerald KniziaAssistant Professor, Pennsylvania State UniversityVerifisert e-postadresse på psu.edu
Denis UsvyatTheoretical Chemistry, Humboldt-University, BerlinVerifisert e-postadresse på hu-berlin.de
Stefan HeinenPostdoc, Empa, High Performance Ceramics LabVerifisert e-postadresse på empa.ch
Guido Falk von RudorffDepartment of Chemistry, University KasselVerifisert e-postadresse på uni-kassel.de
Ulf-Peter ApfelProfessor, Ruhr University Bochum & Head of Department Electrosynthesis, Fraunhofer UMSICHTVerifisert e-postadresse på rub.de
Mark R .RingenbergChemist, SSE/Valsynthese

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Max Schwilk

Postdoc, University of Basel

Verifisert e-postadresse på unibas.ch

Theoretical Chemistry Machine Learning Chemical Space


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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	166	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	161	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	127	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	89	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	44	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
Large yet bounded: Spin gap ranges in carbenes M Schwilk, DN Tahchieva, OA von Lilienfeld arXiv preprint arXiv:2004.10600, 2020	22	2020
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	21	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	19	2015
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	18	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	15	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

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