Permutation-Invariant-Polynomial Neural-Network-Based Δ-Machine Learning Approach: A Case for the HO2 Self-Reaction and Its Dynamics Study

Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory

(2021) Apurba Nandi et al.   JOURNAL OF CHEMICAL PHYSICS

Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone

(2021) Chen Qu et al.   Journal of Physical Chemistry Letters

Watching a hydroperoxyalkyl radical (•QOOH) dissociate

(2021) Anne S. Hansen et al.   SCIENCE

Mode Specificity in the OH + HO2 → H2O + O2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode

(2020) Yang Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Automatically growing global reactive neural network potential energy surfaces: A trajectory-free active learning strategy

(2020) Qidong Lin et al.   JOURNAL OF CHEMICAL PHYSICS

Reactive Dynamics and Spectroscopy of Hydrogen Transfer from Neural Network-Based Reactive Potential Energy Surfaces

(2020) Silvan Käser et al.   NEW JOURNAL OF PHYSICS

Accurate Global Potential Energy Surfaces for the H + CH3OH Reaction by Neural Network Fitting with Permutation Invariance

(2020) Dandan Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-Fidelity Potential Energy Surfaces for Gas-Phase and Gas–Surface Scattering Processes from Machine Learning

(2020) Bin Jiang et al.   Journal of Physical Chemistry Letters

Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks

(2020) Martin Stöhr et al.   Journal of Physical Chemistry Letters

Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces

(2019) Huziel E. Sauceda et al.   JOURNAL OF CHEMICAL PHYSICS

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

(2019) Justin S. Smith et al.   Nature Communications

The HO4H → O3 + H2O reaction catalysed by acidic, neutral and basic catalysts in the troposphere

(2019) Tianlei Zhang et al.   MOLECULAR PHYSICS

Experimental determination of the rate constants of the reactions of HO 2  + DO 2 and DO 2  + DO 2

(2019) Mohamed Assali et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Permutationally Invariant Potential Energy Surfaces

(2018) Chen Qu et al.   Annual Review of Physical Chemistry

Towards exact molecular dynamics simulations with machine-learned force fields

(2018) Stefan Chmiela et al.   Nature Communications

Boosting quantum machine learning models with multi-level combination technique: Pople diagrams revisited

(2018) Peter Zaspel et al.   Journal of Chemical Theory and Computation

Feshbach resonances in the exit channel of the F + CH3OH → HF + CH3O reaction observed using transition-state spectroscopy

(2017) Marissa L. Weichman et al.   Nature Chemistry

Vibrational Control of Bimolecular Reactions with Methane by Mode, Bond, and Stereo Selectivity

(2016) Kopin Liu   Annual Review of Physical Chemistry

Theoretical investigation of the structures and spectroscopic properties of (H2O4)n(n = 1-4) clusters

(2016) Hong-Dal Kim et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach

(2016) Bin Jiang et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Communication: Fitting potential energy surfaces with fundamental invariant neural network

(2016) Kejie Shao et al.   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction

(2016) Dandan Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction

(2015) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Thermochemistry of HO2 + HO2 → H2O4: Does HO2 Dimerization Affect Laboratory Studies?

(2015) Matthew K. Sprague et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure of hydrogen tetroxide in gas phase and in aqueous environments: relationship to the hydroperoxyl radical self-reaction

(2015) M. T. C. Martins-Costa et al.   STRUCTURAL CHEMISTRY

Communication: An accurate global potential energy surface for the OH + CO → H + CO2 reaction using neural networks

(2013) Jun Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

(2013) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Tunneling Affects Engine Performance

(2013) Sibendu Som et al.   Journal of Physical Chemistry Letters

Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H2O → HF + OH

(2013) Jun Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

In search of the next Holy Grail of polyoxide chemistry: Explicitly correlated ab initio full quartic force fields for HOOH, HOOOH, HOOOOH, and their isotopologues

(2012) David S. Hollman et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Determination of the Rate Coefficient for the HO2 + HO2 → H2O2+O2 Reaction: Adiabatic Treatment of Anharmonic Torsional Effects

(2012) Dingyu D. Y. Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

(2012) Prasenjit Seal et al.   Journal of Physical Chemistry Letters

The entrance complex, transition state, and exit complex for the F + H2O → HF + OH reaction. Definitive predictions. Comparison with popular density functional methods

(2012) Guoliang Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the rate constants of OH+HO2 and HO2+HO2: A comprehensive study of H2O2 thermal decomposition using multi-species laser absorption

(2012) Zekai Hong et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An improved H2/O2 mechanism based on recent shock tube/laser absorption measurements

(2010) Zekai Hong et al.   COMBUSTION AND FLAME

State-resolved probes of methane dissociation dynamics

(2009) L.B.F. Juurlink et al.   PROGRESS IN SURFACE SCIENCE

A hierarchical construction scheme for accurate potential energy surface generation: An application to the F+H2 reaction

(2008) Bina Fu et al.   JOURNAL OF CHEMICAL PHYSICS