Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization
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December 2014 |
A New Many-Body Potential Energy Surface for HCl Clusters and Its Application to Anharmonic Spectroscopy and Vibration–Vibration Energy Transfer in the HCl Trimer
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January 2014 |
A simple and efficient CCSD(T)-F12 approximation
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December 2007 |
Permutationally invariant potential energy surfaces in high dimensionality
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October 2009 |
“Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH 4 –H 2 O
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January 2015 |
Potential Energy Surfaces Fitted by Artificial Neural Networks
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March 2010 |
Molecular potential energy surfaces by interpolation
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June 1994 |
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
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January 2011 |
Vibrational Energy Transfer
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January 1996 |
Global ab initio ground-state potential energy surface of N 4
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July 2013 |
Theoretical Unimolecular Kinetics for CH 4 + M ⇄ CH 3 + H + M in Eight Baths, M = He, Ne, Ar, Kr, H 2 , N 2 , CO, and CH 4
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June 2011 |
Quasiclassical trajectory studies using 3D spline interpolation of a b i n i t i o surfaces
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July 1975 |
Master Equation Analysis of Pressure-Dependent Atmospheric Reactions
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December 2003 |
Dynamics Study of the Reaction Ar + HCN → Ar + H + CN
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July 1998 |
Predictive a priori pressure-dependent kinetics
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December 2014 |
High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH 2 OO)
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June 2014 |
On-the-fly ab intito calculations of anharmonic vibrational frequencies: Local-monomer theory and application to HCl clusters
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October 2013 |
Direct Dynamics Simulations
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July 2003 |
Trajectory simulations of collisional energy transfer in highly excited benzene and hexafluorobenzene
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July 1995 |
The classical equation of state of gaseous helium, neon and argon
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October 1938 |
Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar
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February 2010 |
Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations
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January 2008 |
Simplified CCSD(T)-F12 methods: Theory and benchmarks
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February 2009 |
Intermolecular vibrational energy transfer in thermal unimolecular systems
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June 1977 |
Classical Trajectory Study of Energy Transfer in Collisions of Highly Excited Allyl Radical with Argon
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December 2013 |
C ONSTRUCTING M ULTIDIMENSIONAL M OLECULAR P OTENTIAL E NERGY S URFACES FROM A B I NITIO D ATA
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October 1999 |
Strong combination-band IR emission from highly vibrationally excited acetylene
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January 2010 |
A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH 4 system
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May 2015 |
Vectorization of the general Monte Carlo classical trajectory program VENUS
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October 1991 |
Permutation invariant polynomial neural network approach to fitting potential energy surfaces
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August 2013 |
Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane–Water–Water
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March 2015 |
Molecular potential-energy surfaces for chemical reaction dynamics
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December 2002 |
Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions
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February 2008 |
A nine-dimensional global potential energy surface for NH 4 (X 2 A 1 ) and kinetics studies on the H + NH 3 ↔ H 2 + NH 2 reaction
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January 2014 |
Energy transfer in highly excited large polyatomic molecules
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December 1990 |
Collisional Energy Transfer in Unimolecular Reactions: Direct Classical Trajectories for CH 4 ⇄ CH 3 + H in Helium
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May 2009 |
Effects of Zero-Point Delocalization on the Vibrational Frequencies of Mixed HCl and Water Clusters
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June 2014 |
Intermolecular potential effects in trajectory calculations of collisions between large highly excited molecules and noble gases
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December 1996 |
Chemical Activation through Super Energy Transfer Collisions
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January 2014 |
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems
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November 2013 |
Energy dependence of energy transfer in the collisional relaxation of vibrationally highly excited carbon disulfide
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October 1991 |
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
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January 2011 |
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
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April 1984 |
Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer
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April 2009 |
Collision Efficiency of Water in the Unimolecular Reaction CH 4 (+H 2 O) ⇆ CH 3 + H (+H 2 O): One-Dimensional and Two-Dimensional Solutions of the Low-Pressure-Limit Master Equation
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November 2013 |
Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO
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April 2014 |
Full-dimensional, ab initio potential energy and dipole moment surfaces for water
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January 2009 |
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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October 1970 |
Monte carlo sampling of a microcanonical ensemble of classical harmonic oscillators
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September 1980 |
Trajectory Study of Supercollision Relaxation in Highly Vibrationally Excited Pyrazine and CO 2
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September 2005 |
Double many-body expansion potential energy surface for ground-state HCN based on realistic long range forces and accurate ab initio calculations
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June 1997 |
Quantum Dynamics of Vinylidene Photodetachment on an Accurate Global Acetylene-Vinylidene Potential Energy Surface
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July 2015 |
From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H 2 O ↔ HX + OH [X = F, Cl, and O( 3 P)] Reactions
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May 2015 |
Ab Initio Wavenumber Accurate Spectroscopy: 1 CH 2 and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces †
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April 2009 |