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Oliver T Unke - Publications

Affiliations: 
2015-2019 Chemistry University of Basel, Basel, Basel-Stadt, Switzerland 
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21 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Unke OT, Stöhr M, Ganscha S, Unterthiner T, Maennel H, Kashubin S, Ahlin D, Gastegger M, Medrano Sandonas L, Berryman JT, Tkatchenko A, Müller KR. Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments. Science Advances. 10: eadn4397. PMID 38579003 DOI: 10.1126/sciadv.adn4397  0.307
2021 Vazquez-Salazar LI, Boittier ED, Unke OT, Meuwly M. Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies. Journal of Chemical Theory and Computation. PMID 34288675 DOI: 10.1021/acs.jctc.1c00363  0.477
2020 Käser S, Unke OT, Meuwly M. Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces. The Journal of Chemical Physics. 152: 214304. PMID 32505139 DOI: 10.1063/5.0008223  0.618
2020 Sweeny BC, Pan H, Kassem A, Sawyer JC, Ard SG, Shuman NS, Viggiano AA, Brickel S, Unke OT, Upadhyay M, Meuwly M. Thermal activation of methane by MgO: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling. Physical Chemistry Chemical Physics : Pccp. PMID 32292975 DOI: 10.1039/D0Cp00668H  0.741
2020 Unke OT, Koner D, Patra S, Käser S, Meuwly M. High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning Machine Learning: Science and Technology. 1: 013001. DOI: 10.1088/2632-2153/Ab5922  0.743
2020 Käser S, Unke OT, Meuwly M. Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces New Journal of Physics. 22: 055002. DOI: 10.1088/1367-2630/Ab81B5  0.598
2019 Rivero U, Unke OT, Meuwly M, Willitsch S. Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations. The Journal of Chemical Physics. 151: 104301. PMID 31521066 DOI: 10.1063/1.5114981  0.603
2019 Koner D, Unke OT, Boe K, Bemish RJ, Meuwly M. Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation. The Journal of Chemical Physics. 150: 211101. PMID 31176351 DOI: 10.1063/1.5097385  0.749
2019 Unke OT, Meuwly M. PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments and Partial Charges. Journal of Chemical Theory and Computation. PMID 31042390 DOI: 10.1021/Acs.Jctc.9B00181  0.619
2019 Unke OT, Brickel S, Meuwly M. Sampling reactive regions in phase space by following the minimum dynamic path. The Journal of Chemical Physics. 150: 074107. PMID 30795657 DOI: 10.1063/1.5082885  0.755
2019 Brickel S, Das AK, Unke OT, Turan HT, Meuwly M. Reactive molecular dynamics for the [Cl–CH 3 –Br] − reaction in the gas phase and in solution: a comparative study using empirical and neural network force fields Electronic Structure. 1: 024002. DOI: 10.1088/2516-1075/AB1EDB  0.699
2018 Unke OT, Meuwly M. A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information. The Journal of Chemical Physics. 148: 241708. PMID 29960298 DOI: 10.1063/1.5017898  0.612
2018 Pezzella M, Unke OT, Meuwly M. Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling. The Journal of Physical Chemistry Letters. 1822-1826. PMID 29575890 DOI: 10.1021/Acs.Jpclett.8B00328  0.706
2017 Bircher MP, Liberatore E, Browning NJ, Brickel S, Hofmann C, Patoz A, Unke OT, Zimmermann T, Chergui M, Hamm P, Keller U, Meuwly M, Woerner HJ, Vaníček J, Rothlisberger U. Nonadiabatic effects in electronic and nuclear dynamics. Structural Dynamics (Melville, N.Y.). 4: 061510. PMID 29376108 DOI: 10.1063/1.4996816  0.736
2017 Unke OT, Devereux M, Meuwly M. Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics. The Journal of Chemical Physics. 147: 161712. PMID 29096479 DOI: 10.1063/1.4993424  0.546
2017 Denis-Alpizar O, Unke OT, Bemish RJ, Meuwly M. Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N2(+) collisions. Physical Chemistry Chemical Physics : Pccp. PMID 29038798 DOI: 10.1039/C7Cp05036D  0.593
2017 Unke OT, Meuwly M. A Toolkit for The Construction of Reproducing Kernel-Based Representations of Data: Application to Multi-Dimensional Potential Energy Surfaces. Journal of Chemical Information and Modeling. PMID 28666387 DOI: 10.1021/Acs.Jcim.7B00090  0.6
2017 Diamantis P, Unke OT, Meuwly M. Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N. Plos Computational Biology. 13: e1005450. PMID 28358830 DOI: 10.1371/Journal.Pcbi.1005450  0.55
2016 Unke OT, Castro-Palacio JC, Bemish RJ, Meuwly M. Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experiment. The Journal of Chemical Physics. 144: 224307. PMID 27306007 DOI: 10.1063/1.4951697  0.599
2016 Yosa Reyes J, Brickel S, Unke OT, Nagy T, Meuwly M. HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation. Physical Chemistry Chemical Physics : Pccp. PMID 26878435 DOI: 10.1039/C5Cp07319G  0.736
2015 Unke OT, Meuwly M. Kernel density estimation-based solution of the nuclear Schrödinger equation Chemical Physics Letters. 639: 52-56. DOI: 10.1016/J.Cplett.2015.08.048  0.503
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