Publications

@article{MM.devereux.jcc:2024,

title = {Systematic Improvement of Empirical Energy Functions in the Era of Machine Learning - IN PRINT},

author = {M. Devereux and E. D. Boittier and M. Meuwly},

url = {arXiv:2310.18655},

year  = {2024},

date = {2024-01-01},

urldate = {2024-01-01},

journal = {J. Comp. Chem.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.horn.sa:2024,

title = {Improving Potential Energy Surfaces Using Measured Feshbach Resonance States},

author = {K. P. Horn and L. I. Vázquez-Salazar and C. P. Koch and M. Meuwly},

url = {arXiv:2309.16491},

year  = {2024},

date = {2024-01-01},

urldate = {2024-01-01},

journal = {Sci. Adv.},

volume = {10},

pages = {eadi6462},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.käser.jpcl:2024,

title = {Numerical Accuracy Matters: Applications of Machine Learned Potential Energy Surfaces - IN PRINT},

author = {S. Käser and M. Meuwly},

url = {arXiv:2311.17398},

year  = {2024},

date = {2024-01-01},

urldate = {2024-01-01},

journal = {J. Phys. Chem. Lett.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.salehi.jcp:2023,

title = {Water Dynamics around T0 vs R4 of Hemoglobin from Local Hydrophobicity Analysis, Invited Contribution},

author = {S. M. Salehi and M. Pezzella and A. Willard and M. Meuwly and M. Karplus},

url = {arXiv:2212.04102},

year  = {2023},

date = {2023-01-01},

journal = {J. Chem. Phys.},

volume = {158},

pages = {025101},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.kaeser.dd:2023,

title = {Neural Network Potentials for Chemistry: Concepts, Applications and Prospects, Invited Contribution},

author = {S. Käser and L. I. Vázquez-Salazar and M. Meuwly and K. Töpfer},

url = {arXiv:2209.11581},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {Digital Discovery},

volume = {2},

pages = {28-58},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.turan.jcp:2023,

title = {Interaction at a Distance: Xenon Migration in Mb, Invited Contribution},

author = {H. T. Turan and E. D. Boittier and M. Meuwly},

url = {arxiv:2209.03776},

year  = {2023},

date = {2023-01-01},

journal = {J. Chem. Phys.},

volume = {158},

pages = {125103},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.turan.jpcb:2023,

title = {Local Hydration Control and Functional Implications Through S-Nitrosylation of Proteins: Kirsten rat sarcoma virus (KRAS) and Hemoglobin (Hb)},

author = {H. T. Turan and M. Meuwly},

url = {arXiv:2209.04688},

year  = {2023},

date = {2023-01-01},

journal = {J. Phys. Chem. B},

volume = {127},

pages = {1526-1539},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.toepfer.jcp:2023,

title = {Molecular-Level Understanding of the Rovibrational Spectra of N2O in Gaseous, Supercritical, and Liquid SF6 and Xe, Invited Contribution},

author = {K. Töpfer and D. Koner and S. Erramilli and L. D. Ziegler and M. Meuwly},

url = {arXiv:2302.07179},

year  = {2023},

date = {2023-01-01},

journal = {J. Chem. Phys.},

volume = {158},

pages = {144302},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.margulis.s:2023,

title = {Tomography of Feshbach Resonance States},

author = {B. Margulis and K. P. Horn and D. M. Reich and M. Upadhyay and N. Kahn and A. Christianen and Ad van der Avoird and G. C. Groenenboom and C. P. Koch and M. Meuwly and E. Narevicius},

url = {arXiv:2212.02828},

year  = {2023},

date = {2023-01-01},

journal = {Science},

volume = {380},

pages = {77-81},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.kaeser.jcp:2023,

title = {Transfer-Learned Potential Energy Surfaces: Towards Microsecond-Scale Molecular Dynamics Simulations in the Gas Phase at CCSD(T) Quality},

author = {S. Käser and M. Meuwly},

url = {arXiv:2303.11685},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {J. Chem. Phys.},

volume = {158},

pages = {214301},

note = {Editor's Pick},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.kilaj.pccp:2023,

title = {Conformational and State-Specific Effects in Reactions of 2,3-dibromobutadiene with Coulomb-Crystallized Calcium Ions},

author = {A. Kilaj and S. Käser and J. Wang and P. Stranak and M. Schwilk and L. Xu and O. A. von Lilienfeld and J. Küpper and M. Meuwly and S. Willitsch},

url = {arXiv:2303.11813},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {PCCP},

volume = {25},

pages = {13933-13945},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.hickson.pccp:2023,

title = {Low-Temperature Kinetics for the N+NO Reaction: Experiment Guides the Way},

author = {K. M. Hickson and J. C. San Vicente Veliz and D. Koner and M. Meuwly},

url = {arXiv:2305.05305},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {PCCP},

volume = {25},

pages = {13854-13863},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.song.jcp:2023,

title = {PhysNet Meets CHARMM: A Framework for Routine Machine Learning/Molecular Mechanics Simulations},

author = {K. Song and S. Käser and K. Töpfer and L. I. Vázquez-Salazar and M. Meuwly},

url = {arXiv:2304.12973},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {J. Chem. Phys.},

volume = {159},

pages = {024125},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.fischer.pccp:2023,

title = {The First HyDRA Challenge for Computational Vibrational Spectroscopy},

author = {T. L. Fischer and M. Bödecker and S. M. Schweer and J. Dupont and V. Lepere and A. Zehnacker-Rentien and M. A. Suhm and B. Schröder and T. Henkes and D. M. Andrada and R. M. Balabin and H. K. Singh and H. P. Bhattacharyya and M. Sarma and S. Käser and K. Töpfer and L. I. Vázquez-Salazar and E. D. Boittier and M. Meuwly and G. Mandelli and C. Lanzi and R. Conte and M. Ceotto and F. Dietrich and V. Cisternas and R. Gnanasekaran and M. Hippler and M. Jarraya and M. Hochlaf and N. Viswanathan and T. Nevolianis and G. Rath and W. A. Kopp and K. Leonhard and R. A. Mata},

url = {ChemRxiv:10.26434/chemrxiv-2023-wd261},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {PCCP},

volume = {25},

pages = {22089-22102},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.caracciolo.jpca:2023,

title = {Experimental and Theoretical Studies of Hyperthermal N + O2 Collisions},

author = {A. Caracciolo and J. C. San Vicente Veliz and D. Lu and H. Guo and M. Meuwly and T. K. Minton},

url = {arXiv:2304.12973},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {J. Phys. Chem. A},

volume = {127},

pages = {8834-8848},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.upadhyay.jpcl:2023,

title = {Molecular Simulation for Atmospheric Reactions: Non-Equilibrium Dynamics, Roaming, and Glycolaldehyde Formation following Photoinduced Decomposition of syn-Acetaldehyde Oxide},

author = {M. Upadhyay and K. Töpfer and M. Meuwly},

url = {arXiv:2307.02994},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {J. Phys. Chem. Lett.},

volume = {15},

pages = {90-96},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.goswami.aic:2023,

title = {Effects of Aleatoric and Epistemic Errors in Reference Data on the Learnability and Quality of NN-Based Potential Energy Surfaces},

author = {S. Goswami and S. Käser and R. J. Bemish and M. Meuwly},

url = {arXiv:2309.050432},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {Artif. Intell. Chem.},

volume = {127},

pages = {8834-8848},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.salehi.m:2022,

title = {Cross Correlated Motions in Azidolysozyme},

author = {S. M. Salehi and M. Meuwly},

year  = {2022},

date = {2022-01-01},

journal = {Molecules},

volume = {27(3)},

pages = {839},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.salehi.jcp:2022,

title = {Site-Selective Dynamics of Ligand-Free and Ligand-Bound Azidolysozyme},

author = {S. M. Salehi and M. Meuwly},

year  = {2022},

date = {2022-01-01},

journal = {J. Chem. Phys.},

volume = {156},

pages = {105105},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.turan.jpcb:2022,

title = {Solvent Effects on the Menshutkin Reaction},

author = {H. T. Turan and S. Brickel and M. Meuwly},

year  = {2022},

date = {2022-01-01},

journal = {J. Phys. Chem. B},

volume = {126},

pages = {1951},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.patra.jcp:2022,

title = {Photodissociation Dynamics of N+3},

author = {S. Patra and J. C. San Vicente Veliz and D. Koner and E. J. Bieske and M. Meuwly},

year  = {2022},

date = {2022-01-01},

journal = {J. Chem. Phys.},

volume = {156},

pages = {124307},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.meuwly.jpcb:2022,

title = {Atomistic Simulations for Reactions and Vibrational Spectroscopy in the Era of Machine Learning - Quo Vadis?},

author = {M. Meuwly},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {J. Phys. Chem. B},

volume = {11},

pages = {2155-2167},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.pokratat.jacsa:2022,

title = {Mechanistic Insight into the Precursor Chemistry of ZrO2 and HfO2 Nanocrystals; towards Size-Tunable Syntheses},

author = {R. Pokratat and D. Van den Eynden and S. Rudd Cooper and J. K. Mathiesen and V. Waser and M. Devereux and S. Billinge and M. Meuwly and K. M. O. Jensen and J. De Roo},

url = {https://doi.org/10.1021/jacsau.1c00568; 10.26434/chemrxiv-2021-4wp0x},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {J. Am. Chem. Soc. Au},

volume = {4},

pages = {827838},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.meuwly.c:2022,

title = {Computational Vibrational Spectroscopy},

author = {M. Meuwly},

url = {arXiv:2204.06777},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Chimia},

volume = {76},

pages = {589},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.toepfer.pccp:2022,

title = {Quantitative Molecular Simulations, Invited Perspective},

author = {K. Töpfer and M. Upadhyay and M. Meuwly},

url = {arXiv:2203.06624},

year  = {2022},

date = {2022-01-01},

journal = {PCCP},

volume = {24},

pages = {12767-12786},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.toepfer.pccp:2022b,

title = {Double Proton Transfer in Hydrated Formic Acid Dimer: Interplay of Spatial Symmetry and Solvent-Generated Force on Reactivity},

author = {K. Töpfer and S. Käser and M. Meuwly},

url = {arXiv:2110.11785},

year  = {2022},

date = {2022-01-01},

journal = {PCCP},

volume = {24},

pages = {13869-13882},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.toepfer.jacs:2022,

title = {Structure, Organization, and Heterogeneity of Water-Containing Deep Eutectic Solvents},

author = {K. Töpfer and A. Pasti and A. Das and S. M. Salehi and L. I. Vázquez-Salazar and D. Rohrbach and T. Feurer and P. Hamm and M. Meuwly},

url = {arXiv:2207.08529},

year  = {2022},

date = {2022-01-01},

journal = {J. Am. Chem. Soc.},

volume = {144},

pages = {14170-14180},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.käser.pccp:2022,

title = {Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics and Dissociation Energies for the Formic Acid Monomer and Dimer (vol 24, pg 5269, 2022)},

author = {S. Käser and M. Meuwly},

year  = {2022},

date = {2022-01-01},

journal = {PCCP},

volume = {24},

pages = {17899-17899},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.goswami.pccp:2022,

title = {Quantum and Quasi-classical Dynamics of the C(3P) + O2(3∑-g )->CO(1∑+)+ O(1D) Reaction on Its Electronic Ground State, Hot Article},

author = {S. Goswami and J. C. San Vicente Veliz and M. Upadhyay and R. J. Bemish and M. Meuwly},

url = {arXiv:2206.10958},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {PCCP},

volume = {24},

pages = {23309-23322},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.kaeser.pccp:2022,

title = {Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics and Dissociation Energies for the Formic Acid Monomer and Dimer},

author = {S. Käser and M. Meuwly},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {PCCP},

volume = {24},

pages = {5269},

keywords = {Dissociation Energies, Formic Acid Dimer, potential energy surfaces, Vibrational Dynamics},

pubstate = {published},

tppubtype = {article}

}

@article{MM.salehi.pccp:2022,

title = {Hydration Dynamics and IR Spectroscopy of 4-Fluorophenol},

author = {S. M. Salehi and S. Käser and K. Töpfer and P. Diamantis and R. Pfister and P. Hamm and U. Roethlisberger and M. Meuwly},

url = {arXiv:2206.10463},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {PCCP},

volume = {24},

pages = {26046-26060},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.vazquezsalazar.cs:2022,

title = {Uncertainty Quantification for Predictions of Atomistic Neural Networks},

author = {L. I. Vázquez-Salazar and E. D. Boittier and M. Meuwly},

url = {arXiv:2207.06916},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Chem. Sci.},

volume = {13},

pages = {13068-13084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.kaeser.jctc:2022b,

title = {Transfer Learning for Affordable and High Quality Tunneling Splittings from Instanton Calculations},

author = {S. Käser and J. O. Richardson and M. Meuwly},

url = {arXiv:2208.01315},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {J. Chem. Theo. Comput.},

volume = {18},

pages = {6840-6850},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.sanvicenteveliz.jpca:2022,

title = {Combining Machine Learning and Spectroscopy to Model Reactive Atom + Diatom Collisions, Invited Contribution},

author = {J. C. San Vicente Veliz and J. Arnold and R. J. Bemish and M. Meuwly},

url = {arXiv:2209.00379},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {J. Phys. Chem. A},

volume = {126},

pages = {7971-7980},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.boittier.jctc:2022,

title = {Molecular Dynamics with Conformationally Dependent, Distributed Charges},

author = {E. D. Boittier and M. Devereux and M. Meuwly},

url = {arXiv:2206.15366},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {J. Chem. Theo. Comput.},

volume = {18},

pages = {7544-7554},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MM.meuwly.cr:2021,

title = {Machine Learning for Chemical Reactions},

author = {M. Meuwly},

year  = {2021},

date = {2021-05-31},

urldate = {2021-05-31},

journal = {Chem. Review},

volume = {121},

pages = {10218},

keywords = {machine learning},

pubstate = {published},

tppubtype = {article}

}

@article{MM.vazquezsalazar.jctc:2021,

title = {Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Predictions of Tautomerization Energies},

author = {L. I. Vázquez-Salazar and E. D. Boittier and O. T. Unke and M. Meuwly},

url = {arXiv:2104.06099},

year  = {2021},

date = {2021-05-31},

urldate = {2021-05-31},

journal = {J. Chem. Theo. Comput.},

volume = {17},

pages = {3687},

keywords = {machine learning, Quantum Chemistry, Tautomerization Energies},

pubstate = {published},

tppubtype = {article}

}

@article{MM.upadhyay.jpcl:2021,

title = { Genesis of Polyatomic Molecules in Dark Clouds: CO2 Formation on Cold Amorphous Solid Water},

author = {M. Upadhyay and M. Pezzella and M. Meuwly},

url = {arXiv:2104.11499},

year  = {2021},

date = {2021-05-31},

urldate = {2021-05-31},

journal = {J. Phys. Chem. Lett.},

volume = {12},

pages = {6781},

keywords = {Astrochemistry, CO},

pubstate = {published},

tppubtype = {article}

}

@article{MM.upadhyay.fc:2021,

title = {Energy Redistribution following CO2 Formation on Cold Amorphous Solid Water},

author = {M. Upadhyay and M. Meuwly},

year  = {2021},

date = {2021-01-01},

urldate = {2021-01-01},

journal = {Frontiers Chem.},

volume = {9},

pages = {827085},

keywords = {CO2, Energy Redistribution, Solid-Water},

pubstate = {published},

tppubtype = {article}

}

@article{MM.arnold.jcp:2021,

title = {Machine Learning Product State Distributions from Initial Reactant States for a Reactive Atom-Diatom Collision System},

author = {J. Arnold and J. C. San Vicente Veliz and D. Koner and N. Singh and R. J. Bemish and M. Meuwly},

year  = {2021},

date = {2021-01-01},

urldate = {2021-01-01},

journal = {J. Chem. Phys.},

volume = {156},

pages = {034301},

keywords = {machine learning, Reactive Atom-Diatom Collision System},

pubstate = {published},

tppubtype = {article}

}

@article{MM.upadhyay.acsesc:2021,

title = {Thermal and Vibrationally Activated Decomposition of the syn-CHCHOO Criegee Intermediate},

author = {M. Upadhyay and M. Meuwly},

year  = {2021},

date = {2021-01-01},

urldate = {2021-01-01},

journal = {ACS Earth Space Chem.},

volume = {5},

pages = {3396},

keywords = {Criegee Intermediate, Decomposition Activation, syn-CHCHOO},

pubstate = {published},

tppubtype = {article}

}

@article{MM.mondal.jpcb:2021,

title = {Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine-Trimer},

author = {P. Mondal and P. A. Cazade and A. K. Das and T. Bereau and M. Meuwly},

year  = {2021},

date = {2021-01-01},

journal = {J. Phys. Chem. B},

volume = {125},

pages = {10928},

keywords = {Alanine-Trimer, Conformational Dynamics, Multipolar Force Fields, Spectroscopy},

pubstate = {published},

tppubtype = {article}

}

@article{MM.meuwly.mam:2021,

title = {The Functional Role of the Hemoglobin-Water Interface},

author = {M. Meuwly and M. Karplus},

year  = {2021},

date = {2021-01-01},

journal = {Molecular Aspects of Medicine},

pages = {101042},

keywords = {H2O, Hemoglobin, Interface},

pubstate = {published},

tppubtype = {article}

}

@article{MM.turan.jpcb:2021,

title = {Spectroscopy, Dynamics and Hydration of S-Nitrosylated Myoglobin},

author = {H. T. Turan and M. Meuwly},

year  = {2021},

date = {2021-01-01},

urldate = {2021-01-01},

journal = {J. Phys. Chem. B},

volume = {125},

pages = {4262},

keywords = {Dynamics, Hydration, Myoglobin, Spectroscopy},

pubstate = {published},

tppubtype = {article}

}

@article{MM.sanvicenteveliz.pccp:2021,

title = {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},

author = {J. C. San Vicente Veliz and D. Koner and M. Schwilk and R. J. Bemish and M. Meuwly},

url = {arXiv:2103.06521},

year  = {2021},

date = {2021-01-01},

urldate = {2021-01-01},

journal = {PCCP},

volume = {23},

pages = {11251},

keywords = {thermal rates, vibrational relaxation},

pubstate = {published},

tppubtype = {article}

}

@article{MM.salehi.jcp:2021,

title = {Site-Selective Dynamics of Azidolysozyme},

author = {S. M. Salehi and M. Meuwly},

year  = {2021},

date = {2021-01-01},

journal = {J. Chem. Phys.},

volume = {154},

number = {16},

pages = {165101},

keywords = {Azidolysosyme, Structural Dynamics},

pubstate = {published},

tppubtype = {article}

}

@article{MM.kaeser.jctc:2021,

title = {Transfer Learning to CCSD (T): Accurate Anharmonic Frequencies from Machine Learning Models},

author = {S. Käser and E. D. Boittier and M. Upadhyay and M. Meuwly},

year  = {2021},

date = {2021-01-01},

journal = {J. Chem. Theo. Comput.},

keywords = {CCSD(T), machine learning},

pubstate = {published},

tppubtype = {article}

}

@article{MM.kaeser.jpca:2020,

title = {ML Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL and PhysNet},

author = {S. Käser and D. Koner and A. S. Christensen and O. A. von Lilienfeld and M. Meuwly},

year  = {2020},

date = {2020-10-31},

journal = {J. Phys. Chem. A},

volume = {124},

pages = {8853–8865},

keywords = {Computational Vibrational Spectroscopy, machine learning, physnet},

pubstate = {published},

tppubtype = {article}

}

@article{MM.rivero.mp:2020,

title = {Reactive Atomistic Simulations of Diels-Alder-Type Reactions: Conformational and Dynamic Effects in the Polar Cycloaddition of 2,3-Dibromobutadiene Radical Ions with Maleic Anhydride},

author = {U. Rivero and H. T. Turan and M. Meuwly and S. Willitsch},

year  = {2020},

date = {2020-10-30},

urldate = {2020-10-30},

journal = {Mol. Phys.},

volume = {119},

pages = {e182852},

keywords = {Atomistic Simulations, diels-alder},

pubstate = {published},

tppubtype = {article}

}

@article{MM.unke.mlst:2020,

title = {High-Dimensional Potential Energy Surfaces for Molecular Simulations},

author = {O. T. Unke and D. Koner and S. Patra and S. Käser and M. Meuwly},

year  = {2020},

date = {2020-01-01},

journal = {Mach. Learn. Sci. Tech.},

volume = {1},

pages = {013001},

keywords = {machine learning, Molecular Simulation, Molecular Simulations, potential energy surfaces},

pubstate = {published},

tppubtype = {article}

}