Related references
Note: Only part of the references are listed.Termolecular chemistry facilitated by radical-radical recombinations and its impact on flame speed predictions
Yujie Tao et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)
A general code for fitting global potential energy surfaces via CHIPR method: Direct-Fit Diatomic and tetratomic molecules
C. M. R. Rocha et al.
COMPUTER PHYSICS COMMUNICATIONS (2021)
Modeling third-body effects in the thermal decomposition of H2O2
Akira Matsugi
COMBUSTION AND FLAME (2021)
On the Rate Constant for NH2+HO2 and Third-Body Collision Efficiencies for NH2+H(+M) and NH2+NH2(+M)
Peter Glarborg et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the ROBOSURFER Program System
Tibor Gyori et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study
Marc Riera et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Accelerating Variational Transition State Theory via Artificial Neural Networks
Xi Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Microcanonical Rate Constants for Unimolecular Reactions in the Low-Pressure Limit
Ahren W. Jasper
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Third-body collision parameters for hydrocarbons, alcohols, and hydroperoxides and an effective internal rotor approach for estimating them
Ahren W. Jasper
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (2020)
An algorithm to find (and plug) holes in multi-dimensional surfaces
Ankit Pandey et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules
Riccardo Conte et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone
Debasish Koner et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Many-Body Permutationally Invariant Polynomial Neural Network Potential Energy Surface for N4
Jun Li et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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)
Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics
Murat Keceli et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2019)
Nonthermal rate constants for CH4* + X → CH3 + HX, X = H, O, OH, and O2
Ahren W. Jasper et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Parameterization Strategies for Intermolecular Potentials for Predicting Trajectory-Based Collision Parameters
Ahren W. Jasper et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
Adam S. Abbott et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Anharmonic Rovibrational Partition Functions at High Temperatures: Tests of Reduced-Dimensional Models for Systems with up to Three Fluxional Modes
Ahren W. Jasper et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle points
Apurba Nandi et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Ab initio instanton rate theory made efficient using Gaussian process regression
Gabriel Laude et al.
FARADAY DISCUSSIONS (2018)
High-dimensional fitting of sparse datasets of CCSD(T) electronic energies and MP2 dipole moments, illustrated for the formic acid dimer and its complex IR spectrum
Chen Qu et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces
Chen Qu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Collision Frequency for Energy Transfer in Unimolecular Reactions
Akira Matsugi
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Ab initio instanton rate theory made efficient using Gaussian process regression
Gabriel Laude et al.
FARADAY DISCUSSIONS (2018)
Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels
Pavlo O. Dral et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
H+CH4 → H2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces
Roman Ellerbrock et al.
CHEMICAL PHYSICS (2017)
Global Sensitivity Analysis with Small Sample Sizes: Ordinary Least Squares Approach
Michael J. Davis et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Automated construction of potential energy surfaces
Moumita Majumder et al.
MOLECULAR PHYSICS (2016)
A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction
Bin Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
Sandeep K. Reddy et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Unimolecular dissociation dynamics of vibrationally activated CH3CHOO Criegee intermediates to OH radical products
Nathanael M. Kidwell et al.
NATURE CHEMISTRY (2016)
Constructing high-dimensional neural network potentials: A tutorial review
Joerg Behler
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system
Jun Li et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane-Water-Water
Riccardo Conte et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Global Potential Energy Surface for the H+CH4⇆H2+CH3 Reaction using Neural Networks
Xin Xu et al.
CHINESE JOURNAL OF CHEMICAL PHYSICS (2014)
Lennard-Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials
Ahren W. Jasper et al.
COMBUSTION AND FLAME (2014)
First-principles binary diffusion coefficients for H, H2, and four normal alkanes + N2
Ahren W. Jasper et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Global ab initio ground-state potential energy surface of N4 (vol 139, 044309, 2013)
Yuliya Paukku et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Trajectory Study of Energy Transfer and Unimolecular Dissociation of Highly Excited Allyl with Argon
Riccardo Conte et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Predictive a priori pressure-dependent kinetics
Ahren W. Jasper et al.
SCIENCE (2014)
A global potential energy surface for the H2 + OH ⇆ H2O + H reaction using neural networks
Jun Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Global ab initio ground-state potential energy surface of N4
Yuliya Paukku 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)
Development of a First Principles Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
Volodymyr Babin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Collision Efficiency of Water in the Unimolecular Reaction CH4 (+H2O) ⇆ CH3 + H (+H2O): One-Dimensional and Two-Dimensional Solutions of the Low-Pressure-Limit Master Equation
Ahren W. Jasper et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
On Simple Gas Reactions
H. Eyring et al.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2013)
Collisional Energy Transfer Probability Densities P(E,J;E′,J′) for Monatomics Colliding with Large Molecules (vol 114, 10619, 2010)
John R. Barker et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
Yimin Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Transport properties for combustion modeling
Nancy J. Brown et al.
PROGRESS IN ENERGY AND COMBUSTION SCIENCE (2011)
Quasiclassical trajectory study of the postquenching dynamics of OH A 2Σ+ by H2/D2 on a global potential energy surface
Bina Fu et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
Zhen Xie et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Collisional Energy Transfer Probability Densities P(E, J; E′ J′) for Monatomics Colliding with Large Molecules
John R. Barker et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Theoretical and Experimental Spectroscopy of the S2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States
Richard Dawes et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Permutationally invariant potential energy surfaces in high dimensionality
Bastiaan J. Braams et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2009)
Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting
Hung M. Le et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
The hydrogen abstraction reaction H+CH4. I. New analytical potential energy surface based on fitting to ab initio calculations
Jose C. Corchado et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Collisional Energy Transfer in Unimolecular Reactions: Direct Classical Trajectories for CH4 ⇆ CH3 + H in Helium
Ahren W. Jasper et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Hydrogen Peroxide Decomposition Rate: A Shock Tube Study Using Tunable Laser Absorption of H2O near 2.5 μm
Zekai Hong et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions
Richard Dawes et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The calculated infrared spectrum of Cl-H2O using a new full dimensional ab initio potential surface and dipole moment surface
Jaime Rheinecker et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
An ab initio based global potential energy surface describing CH5+ → CH3++H2
Z Jin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Ab initio global potential-energy surface for H5+→H3++ H2 -: art. no. 224307
Z Xie et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Rate constants for H+O2+M→HO2+M in seven bath gases
JV Michael et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
First-principles theory for the H+H2O, D2O reactions
DH Zhang et al.
SCIENCE (2000)
A new potential surface and quasiclassical trajectory study of H+H2O→OH+H2
G Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Multireference perturbation theory for large restricted and selected active space reference wave functions
P Celani et al.
JOURNAL OF CHEMICAL PHYSICS (2000)