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A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information

scientific article published on 01 June 2018

Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experiment

artículo científico publicado en 2016

Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation

artículo científico publicado en 2019

Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces

scientific article published on 01 June 2020

Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics.

artículo científico publicado en 2017

Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling

artículo científico publicado en 2018

Nonadiabatic effects in electronic and nuclear dynamics

artículo científico publicado en 2017

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

scientific article published on 14 May 2019

Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations

scientific article published on 01 September 2019

Sampling reactive regions in phase space by following the minimum dynamic path

scientific article published on 01 February 2019

Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling

artículo científico publicado en 2020

Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces.

artículo científico publicado en 2017

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