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

Journal of chemical theory and computation, 2019-06, Vol.15 (6), p.3678-3693

2019

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SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects

Nature communications, 2021-12, Vol.12 (1), p.7273-7273, Article 7273

2021

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Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces

New journal of physics, 2020-05, Vol.22 (5), p.55002

2020

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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, 2020-06, Vol.152 (21), p.214304-214304

2020

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A Euclidean transformer for fast and stable machine learned force fields

Nature communications, 2024-08, Vol.15 (1), p.6539-16, Article 6539

2024

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High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning

Machine learning: science and technology, 2020-03, Vol.1 (1), p.13001

2020

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

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241708-241708

2018

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Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N

PLoS computational biology, 2017-03, Vol.13 (3), p.e1005450-e1005450

2017

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

Journal of chemical information and modeling, 2017-08, Vol.57 (8), p.1923-1931

2017

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Deltoid versus Rhomboid: Controlling the Shape of Bis-ferrocene Macrocycles by the Bulkiness of the Substituents

Organometallics, 2017-02, Vol.36 (4), p.858-866

2017

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Machine Learning Force Fields

Chemical reviews, 2021-08, Vol.121 (16), p.10142-10186

2021

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Nonadiabatic effects in electronic and nuclear dynamics

Structural Dynamics, 2017-11, Vol.4 (6), p.061510-061510

2017

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

The Journal of chemical physics, 2017-10, Vol.147 (16), p.161712-161712

2017

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

The Journal of chemical physics, 2019-06, Vol.150 (21), p.211101-211101

2019

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

The Journal of chemical physics, 2019-09, Vol.151 (10)

2019

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

The Journal of chemical physics, 2019-02, Vol.150 (7), p.074107-074107

2019

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Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling

The journal of physical chemistry letters, 2018-04, Vol.9 (8), p.1822-1826

2018

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Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies

Journal of chemical theory and computation, 2021-08, Vol.17 (8), p.4769-4785

2021

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Automatic identification of chemical moieties

Physical chemistry chemical physics : PCCP, 2023-10, Vol.25 (38), p.2637-26379

2023

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Accurate global machine learning force fields for molecules with hundreds of atoms

Science advances, 2023-01, Vol.9 (2), p.eadf0873

2023

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HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation

Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (9), p.6780-6788

2016

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

The Journal of chemical physics, 2016-06, Vol.144 (22)

2016

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

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (16), p.8913-8923

2020

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Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N2+ collisions

Physical chemistry chemical physics : PCCP, 2017-10, Vol.19 (41), p.27945-27951

2017

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Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N 2 + collisions

Physical chemistry chemical physics : PCCP, 2017-10, Vol.19 (41), p.27945-27951

2017

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

SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects

Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces

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

A Euclidean transformer for fast and stable machine learned force fields

High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning

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

Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N

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

Deltoid versus Rhomboid: Controlling the Shape of Bis-ferrocene Macrocycles by the Bulkiness of the Substituents

Machine Learning Force Fields

Nonadiabatic effects in electronic and nuclear dynamics

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

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

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

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

Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling

Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies

Automatic identification of chemical moieties

Accurate global machine learning force fields for molecules with hundreds of atoms

HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation

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

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

Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N2+ collisions

Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N 2 + collisions

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