相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory
Apurba Nandi et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone
Chen Qu et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)
Watching a hydroperoxyalkyl radical (•QOOH) dissociate
Anne S. Hansen et al.
SCIENCE (2021)
Effects of bending excitation on the reaction dynamics of fluorine atoms with ammonia
Li Tian et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)
The HO4H → O3 + H2O reaction catalysed by acidic, neutral and basic catalysts in the troposphere
Tianlei Zhang et al.
MOLECULAR PHYSICS (2020)
Experimental determination of the rate constants of the reactions of HO2 + DO2 and DO2 + DO2
Mohamed Assali et al.
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (2020)
Mode Specificity in the OH + HO2 → H2O + O2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode
Yang Liu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
Automatically growing global reactive neural network potential energy surfaces: A trajectory-free active learning strategy
Qidong Lin et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces
Silvan Kaser et al.
NEW JOURNAL OF PHYSICS (2020)
Accurate Global Potential Energy Surfaces for the H + CH3OH Reaction by Neural Network Fitting with Permutation Invariance
Dandan Lu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
High-Fidelity Potential Energy Surfaces for Gas-Phase and Gas- Surface Scattering Processes from Machine Learning
Bin Jiang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks
Martin Stoehr et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Kinetic study of the OH + HO2 → H2O + O2 reaction using ring polymer molecular dynamics and quantum dynamics
Yang Liu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Comprehensive Investigations of the Cl
Dandan Lu et al.
CCS CHEMISTRY (2020)
Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces
Huziel E. Sauceda et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
Justin S. Smith et al.
NATURE COMMUNICATIONS (2019)
Boosting Quantum Machine Learning Models with a Multilevel Combination Technique: Pople Diagrams Revisited
Peter Zaspel et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface
Yang Liu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Permutationally Invariant Potential Energy Surfaces
Chen Qu et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 69 (2018)
Towards exact molecular dynamics simulations with machine-learned force fields
Stefan Chmiela et al.
NATURE COMMUNICATIONS (2018)
Feshbach resonances in the exit channel of the F + CH3OH → HF + CH3O reaction observed using transition-state spectroscopy
Marissa L. Weichman et al.
NATURE CHEMISTRY (2017)
Structure of hydrogen tetroxide in gas phase and in aqueous environments: relationship to the hydroperoxyl radical self-reaction
M. T. C. Martins-Costa et al.
STRUCTURAL CHEMISTRY (2016)
Vibrational Control of Bimolecular Reactions with Methane by Mode, Bond, and Stereo Selectivity
Kopin Liu
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)
Theoretical investigation of the structures and spectroscopic properties of (H2O4)n (n=1-4) clusters
Hong-Dal Kim et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)
Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach
Bin Jiang et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2016)
Communication: Fitting potential energy surfaces with fundamental invariant neural network
Kejie Shao et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction
Dandan Lu et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction
Jun Li et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
Raghunathan Ramakrishnan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Thermochemistry of HO2 + HO2 → H2O4: Does HO2 Dimerization Affect Laboratory Studies?
Matthew K. Sprague et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Communication: An accurate global potential energy surface for the OH plus CO → H + CO2 reaction using neural networks
Jun Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems
Jun Li et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Permutation invariant polynomial neural network approach to fitting potential energy surfaces
Bin Jiang et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Quantum Tunneling Affects Engine Performance
Sibendu Som et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H2O → HF plus OH
Jun Li et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
On the rate constants of OH + HO2 and HO2 + HO2: A comprehensive study of H2O2 thermal decomposition using multi-species laser absorption
Zekai Hong et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2013)
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
David S. Hollman et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Theoretical Determination of the Rate Coefficient for the HO2 + HO2 → H2O2+O2 Reaction: Adiabatic Treatment of Anharmonic Torsional Effects
Dingyu D. Y. Zhou et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
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
Prasenjit Seal et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
The entrance complex, transition state, and exit complex for the F+H2O → HF+OH reaction. Definitive predictions. Comparison with popular density functional methods
Guoliang Li et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
An improved H2/O2 mechanism based on recent shock tube/laser absorption measurements
Zekai Hong et al.
COMBUSTION AND FLAME (2011)
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
Joerg Behler
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
State-resolved probes of methane dissociation dynamics
L. B. F. Juurlink et al.
PROGRESS IN SURFACE SCIENCE (2009)
A hierarchical construction scheme for accurate potential energy surface generation:: An application to the F+H2 reaction
Bina Fu et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
New insight into the gas-phase bimolecular self-reaction of the HOO radical
Josep M. Anglada et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Active thermochemical tables: Accurate enthalpy of formation of hydroperoxyl radical, HO2
B Ruscic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Hydrogen isotope effects and mechanism of aqueous ozone and peroxone decompositions
TM Lesko et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Bimolecular reaction of molecular oxygen with overtone excited HOOH: Implications for recycling HO2 in the atmosphere
DJ Donaldson et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2003)
A theoretical approach to the O(1D)+H2O(X 1A1) reaction:: Ab initio potential energy surface and quasiclassical trajectory dynamics study
R Sayós et al.
JOURNAL OF CHEMICAL PHYSICS (2000)