|
ID
|
Author
|
Year
|
Title
|
Publisher
|
| 4683526 |
Kilaj, Ardita; Kaser, Silvan; Wang, Jia; Straňák, Patrik; Schwilk, Max; Xu, Lei; von Lilienfeld, O. Anatole; Küpper, Jochen; Meuwly, Markus; Willitsch, Stefan |
2023 |
Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions |
Physical Chemistry Chemical Physics |
| 4640048 |
Ceriotti, Michele; Clementi, Cecilia; von Lilienfeld, O. Anatole |
2021 |
Introduction: Machine Learning at the Atomic Scale |
Chemical Reviews |
| 4640040 |
von Rudorff, Guido Falk; von Lilienfeld, O. Anatole |
2021 |
Simplifying inverse materials design problems for fixed lattices with alchemical chirality |
Science Advances |
| 4640044 |
Huang, Bing; von Lilienfeld, O. Anatole |
2021 |
Ab initio machine learning in chemical compound space |
Chemical Reviews |
| 4640045 |
Bakowies, Dirk; von Lilienfeld, O. Anatole |
2021 |
Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F) |
Journal of Chemical Theory and Computation |
| 4640037 |
Weinreich, Jan; Browing, Nicholas J.; von Lilienfeld, O. Anatole |
2021 |
Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation |
Journal of Chemical Physics |
| 4635604 |
Kilaj, Ardita; Wang, Jia; Stranak, Patrik; Schwilk, Max; Rivero, Uxia; Xu, Lei; von Lilienfeld, O. Anatole; Kupper, Jochen; Willitsch, Stefan |
2021 |
Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions |
Nature Communications |
| 4640038 |
Ceriotti, Michele; Clementi, Cecilia; von Lilienfeld, O. Anatole |
2021 |
Machine learning meets chemical physics |
Journal of Chemical Physics |
| 4640042 |
Lemm, Dominik; von Rudorff, Guido Falk; von Lilienfeld, O. Anatole |
2021 |
Machine learning based energy-free structure predictions of molecules, transition states, and solids |
Nature Communications |
| 4640046 |
Heinen, Stefan; von Rudorff, Guido Falk; von Lilienfeld, O. Anatole |
2021 |
Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space |
Journal of Chemical Physics |
| 4640041 |
Tapavicza, Enrico; von Rudorff, Guido Falk; De Haan, David O.; Contin, Mario; George, Christian; Riva, Matthieu; von Lilienfeld, O. Anatole |
2021 |
Elucidating atmospheric brown carbon - Supplanting chemical intuition with exhaustive enumeration and machine learning |
Environmental Science and Technology |
| 4606961 |
Parsaeifard, Behnam; De, Deb Sankar; Christensen, Anders Steen; Faber, Felix Andreas; Kocer, Emir; De, Sandip; Behler, Jörg; Lilienfeld, Anatole von; Goedecker, Stefan |
2020 |
An assessment of the structural resolution of various fingerprints commonly used in machine learning |
Machine Learning: Science and Technology |
| 4600042 |
Kilaj, Ardita; Gao, Hong; Tahchieva, Diana; Ramakrishnan, Raghunathan; Bachmann, Daniel; Gillingham, Dennis; von Lilienfeld, O. Anatole; Kuepper, Jochen; Willitsch, Stefan |
2020 |
Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: separation of the conformers of 2,3-dibromobuta-1,3-diene in the gas phase |
Physical Chemistry Chemical Physics |
| 4528040 |
von Rudorff, Guido Falk; von Lilienfeld, O. Anatole |
2020 |
Rapid and accurate molecular deprotonation energies from quantum alchemy |
Physical Chemistry Chemical Physics |
| 4528069 |
von Rudorff, Guido Falk; von Lilienfeld, Anatole |
2019 |
Atoms in Molecules from Alchemical Perturbation Density Functional Theory |
Journal of Physical Chemistry B |
| 4500046 |
Zaspel, Peter; Huang, Bing; Harbrecht, Helmut; von Lilienfeld, Anatole O. |
2019 |
Boosting quantum machine learning models with multi-level combination technique: Pople diagrams revisited |
Journal of Chemical Theory and Computation |
| 4528070 |
Zaspel, Peter; Huang, Bing; Harbrecht, Helmut; von Lilienfeld, O. Anatole |
2019 |
Boosting Quantum Machine Learning Models with a Multilevel Combination Technique: Pople Diagrams Revisited |
Journal of Chemical Theory and Computation |
| 4528068 |
Christensen, Anders S.; von Lilienfeld, O. Anatole |
2019 |
Operator Quantum Machine Learning: Navigating the Chemical Space of Response Properties |
Chimia |
| 4495966 |
Collins, Christopher R.; Gordon, Geoffrey J.; von Lilienfeld, O. Anatole; Yaron, David J. |
2018 |
Constant Size Molecular Descriptors For Use With Machine Learning |
Journal of Chemical Physics |
