“Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4–H2O

Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO

(2014) Riccardo Conte et al.   JOURNAL OF CHEMICAL PHYSICS

Trajectory Study of Energy Transfer and Unimolecular Dissociation of Highly Excited Allyl with Argon

(2014) Riccardo Conte et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reaction Coordinate of Incipient Methane Clathrate Hydrate Nucleation

(2014) Brian C. Barnes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations

(2014) Marco Lauricella et al.   Journal of Physical Chemistry C

Ab Initio Deconstruction of the Vibrational Relaxation Pathways of Dilute HOD in Ice Ih

(2014) Hanchao Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On-the-fly ab intito calculations of anharmonic vibrational frequencies: Local-monomer theory and application to HCl clusters

(2013) John S. Mancini et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational transition moments of CH4 from first principles

(2013) Sergei N. Yurchenko et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Classical Trajectory Study of Energy Transfer in Collisions of Highly Excited Allyl Radical with Argon

(2013) Riccardo Conte et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2013) Ahren W. Jasper et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Insights into Clathrate Hydrate Nucleation at an Ice–Solution Interface

(2013) Payman Pirzadeh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

MULTIMODE calculations of the infrared spectra of H 7 + and D 7 + using ab initio potential energy and dipole moment surfaces

(2013) Chen Qu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer

(2012) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

The dissociation/recombination reaction CH4 (+M) ⇔ CH3 + H (+M): A case study for unimolecular rate theory

(2012) J. Troe et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices

(2012) Kari L. Copeland et al.   Journal of Chemical Theory and Computation

Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces

(2012) Hanchao Liu et al.   Journal of Physical Chemistry Letters

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule

(2011) Lorenzo Lodi et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Unimolecular Kinetics for CH4+ M ⇄ CH3+ H + M in Eight Baths, M = He, Ne, Ar, Kr, H2, N2, CO, and CH4

(2011) Ahren W. Jasper et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Amorphous Precursors in the Nucleation of Clathrate Hydrates

(2010) Liam C. Jacobson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio modeling of molecular IR spectra of astrophysical interest: application to CH4

(2009) R. Warmbier et al.   ASTRONOMY & ASTROPHYSICS

Permutationally invariant potential energy surfaces in high dimensionality

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

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation

Collisional Energy Transfer in Unimolecular Reactions: Direct Classical Trajectories for CH4⇄ CH3+ H in Helium

(2009) Ahren W. Jasper et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Why can water cages adsorb aqueous methane? A potential of mean force calculation on hydrate nucleation mechanisms

(2009) Guang-Jun Guo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Microsecond Simulations of Spontaneous Methane Hydrate Nucleation and Growth

(2009) M. R. Walsh et al.   SCIENCE