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

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

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

(2019) Oliver T. Unke et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanistic Insight into the Reaction of Organic Acids with SO3 at the Air-Water Interface

(2019) Jie Zhong et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2019) Oliver T. Unke et al.   Journal of Chemical Theory and Computation

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

(2019) Uxía Rivero et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on Mechanism Development and Structure-Activity Relationships for Gas-Phase Atmospheric Chemistry

(2018) L. Vereecken et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

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

(2018) Oliver T. Unke et al.   JOURNAL OF CHEMICAL PHYSICS

Photo-tautomerization of acetaldehyde as a photochemical source of formic acid in the troposphere

(2018) Miranda F. Shaw et al.   Nature Communications

Explicitly correlated local coupled-cluster methods using pair natural orbitals

(2018) Qianli Ma et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Reactive molecular dynamics: From small molecules to proteins

(2018) Markus Meuwly   Wiley Interdisciplinary Reviews-Computational Molecular Science

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Kinetic isotope effects and how to describe them

(2017) Konstantin Karandashev et al.   Structural Dynamics

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

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

(2016) Juvenal Yosa Reyes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Atmospheric Vinyl Alcohol to Acetaldehyde Tautomerization Revisited

(2015) Jozef Peeters et al.   Journal of Physical Chemistry Letters

Atmospheric Chemistry of Enols: A Theoretical Study of the Vinyl Alcohol + OH + O2 Reaction Mechanism

(2014) Sui So et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Multisurface Adiabatic Reactive Molecular Dynamics

(2014) Tibor Nagy et al.   Journal of Chemical Theory and Computation

Competitive reaction pathways in vibrationally induced photodissociation of H2SO4

(2014) Juvenal Yosa Reyes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Global ab initio ground-state potential energy surface of N4

(2013) Yuliya Paukku et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations

(2013) Jing Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Classical Reactive Molecular Dynamics Implementations: State of the Art

(2012) Karim Farah et al.   CHEMPHYSCHEM

Phototautomerization of Acetaldehyde to Vinyl Alcohol: A Primary Process in UV-Irradiated Acetaldehyde from 295 to 335 nm

(2012) Alexander E. Clubb et al.   Journal of Physical Chemistry Letters

Photo-Tautomerization of Acetaldehyde to Vinyl Alcohol: A Potential Route to Tropospheric Acids

(2012) D. U. Andrews et al.   SCIENCE

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Vibrationally Induced Dissociation of Sulfuric Acid (H2SO4)

(2011) Juvenal Yosa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quasiclassical Trajectory Calculations of the Dissociation Dynamics of CH3CHO at High Energy Yield Many Products

(2011) Yong-Chang Han et al.   Journal of Physical Chemistry Letters

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Roaming Radical Kinetics in the Decomposition of Acetaldehyde

(2009) Lawrence B. Harding et al.   JOURNAL OF PHYSICAL CHEMISTRY A