Items where Author is "Unke, Oliver T."

2021

Vazquez-Salazar, Luis Itza and Boittier, Eric D. and Unke, Oliver T. and Meuwly, Markus. (2021) Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Predictions of Tautomerization Energies. Journal of Chemical Theory and Computation, 17 (8). pp. 4769-4785.

2020

Kaser, Silvan and Unke, Oliver T. and Meuwly, Markus. (2020) Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces. Journal of Chemical Physics, 152 (21). p. 1.

Kaser, Silvan and Unke, Oliver T. and Meuwly, Markus. (2020) Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces. New Journal of Physics, 22 (5). 055002.

Sweeny, Brendan C. and Pan, Hanqing and Kassem, Asmaa and Sawyer, Jordan C. and Ard, Shaun G. and Shuman, Nicholas S. and Viggiano, Albert A. and Brickel, Sebastian and Unke, Oliver T. and Upadhyay, Meenu and Meuwly, Markus. (2020) Thermal Activation of Methane by MgO+: Temperature Dependent Kinetics, Reactive Molecular Dynamics Simulations and Statistical Modeling. Physical Chemistry Chemical Physics, 22 (16). pp. 8913-8923.

2019

Koner, Debasish and Unke, Oliver T. and Boe, Kyle and Bemish, Raymond J. and Meuwly, Markus. (2019) Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation. Journal of Chemical Physics, 150 (21). p. 211101.

Unke, Oliver T. and Meuwly, Markus. (2019) PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges. Journal of Chemical Theory and Computation, 15 (6). pp. 3678-3693.

Rivero, Uxia and Unke, Oliver T. and Meuwly, Markus and Willitsch, Stefan. (2019) Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations. Journal of Chemical Physics, 151 (10). p. 104301.

Unke, Oliver T. and Brickel, Sebastian and Meuwly, Markus. (2019) Sampling reactive regions in phase space by following the minimum dynamic path. Journal of Chemical Physics, 150 (7). 074107.

2018

Unke, Oliver T. and Meuwly, Markus. (2018) A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information. Journal of Chemical Physics, 148 (24). p. 241708.

Pezzella, Marco and Unke, Oliver T. and Meuwly, Markus. (2018) Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling. Journal of Physical Chemistry Letters, 9 (8). pp. 1822-1826.

2017

Hoffmann, Viktor and Le Pleux, Loic and Haussinger, Daniel and Unke, Oliver T. and Prescimone, Alessandro and Mayor, Marcel. (2017) Deltoid versus Rhomboid: Controlling the Shape of Bis-ferrocene Macrocycles by the Bulkiness of the Substituents. Organometallics, 36 (4). pp. 858-866.

Diamantis, Polydefkis and Unke, Oliver T. and Meuwly, Markus. (2017) Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N. PLoS Computational Biology, 13 (3). e1005450.

Unke, Oliver T. and Devereux, Mike and Meuwly, Markus. (2017) Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics. Journal of Chemical Physics, 147 (16). p. 161712.

Bircher, Martin P. and Liberatore, Elisa and Browning, Nicholas J. and Brickel, Sebastian and Hofmann, Cornelia and Patoz, Aurélien and Unke, Oliver T. and Zimmermann, Tomáš and Chergui, Majed and Hamm, Peter and Keller, Ursula and Meuwly, Markus and Woerner, Hans-Jakob and Vaníček, Jiří and Rothlisberger, Ursula. (2017) Nonadiabatic effects in electronic and nuclear dynamics. Structural Dynamics, 4 (6). 061510.

Denis-Alpizar, Otoniel and Unke, Oliver T. and Bemish, Raymond J. and Meuwly, Markus. (2017) Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N₂⁺ collisions. Physical Chemistry Chemical Physics, 19 (41). pp. 27945-27951.

Unke, Oliver T. and Meuwly, Markus. (2017) Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces. Journal of Chemical Information and Modeling, 57 (8). pp. 1923-1931.

2016

Unke, Oliver T. and Castro-Palacio, Juan Carlos and Bemish, Raymond J. and Meuwly, Markus. (2016) Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experiment. Journal of Chemical Physics, 144 (22). p. 224307.

Yosa Reyes, Juvenal and Brickel, Sebastian and Unke, Oliver T. and Nagy, Tibor and Meuwly, Markus. (2016) HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation. Physical Chemistry Chemical Physics, 18 (9). pp. 6780-6788.

2015

Rickhaus, Michel and Unke, Oliver T. and Mannancherry, Rajesh and Bannwart, Linda M. and Neuburger, Markus and Häussinger, Daniel and Mayor, Marcel. (2015) Tuning Helical Chirality in Polycyclic Ladder Systems. Chemistry - A European Journal, 21 (50). pp. 18156-18167.