Using monomer vibrational wavefunctions to compute numerically exact (12D) rovibrational levels of water dimer

Using monomer vibrational wavefunctions as contracted basis functions to compute rovibrational levels of an H2O-atom complex in full dimensionality

(2017) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Electric-dipole-coupled H2O@C60 dimer: Translation-rotation eigenstates from twelve-dimensional quantum calculations

(2017) Peter M. Felker et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms

(2017) Tucker Carrington   JOURNAL OF CHEMICAL PHYSICS

A-VCI: A flexible method to efficiently compute vibrational spectra

(2017) Marc Odunlami et al.   JOURNAL OF CHEMICAL PHYSICS

Using an expanding nondirect product harmonic basis with an iterative eigensolver to compute vibrational energy levels with as many as seven atoms

(2016) James Brown et al.   JOURNAL OF CHEMICAL PHYSICS

The water dimer I: Experimental characterization

(2015) Anamika Mukhopadhyay et al.   CHEMICAL PHYSICS LETTERS

Far-infrared VRT spectroscopy of the water dimer: Characterization of the 20 μm out-of-plane librational vibration

(2015) William T. S. Cole et al.   JOURNAL OF CHEMICAL PHYSICS

The vibration-rotation-tunneling levels of N2–H2O and N2–D2O

(2015) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

One Million Quantum States of Benzene

(2015) Thomas Halverson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computing the Anharmonic Vibrational Spectrum of UF6 in 15 Dimensions with an Optimized Basis Set and Rectangular Collocation

(2015) Sergei Manzhos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Water Pair Potential with Flexible Monomers

(2015) Piotr Jankowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Using Nested Contractions and a Hierarchical Tensor Format To Compute Vibrational Spectra of Molecules with Seven Atoms

(2015) Phillip S. Thomas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices

(2014) Arnaud Leclerc et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

(2014) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Computing rovibrational levels of methane with curvilinear internal vibrational coordinates and an Eckart frame

(2013) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Computational study of the rovibrational spectrum of (OCS)2

(2012) James Brown et al.   JOURNAL OF CHEMICAL PHYSICS

Solving the vibrational Schrödinger equation using bases pruned to include strongly coupled functions and compatible quadratures

(2012) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Spectra of water dimer from a new ab initio potential with flexible monomers

(2012) Claude Leforestier et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared shifts of the water dimer from the fully flexible ab initio HBB2 potential

(2012) C. Leforestier   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

An adiabatic model for calculating overtone spectra of dimers such as (H2O)2

(2012) J. Tennyson et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Theoretical study of the rovibrational spectrum of H2O–H2

(2011) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Instanton calculations of tunneling splittings for water dimer and trimer

(2011) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Rovibrational states of the H2O–H2 complex: An ab initio calculation

(2011) Ad van der Avoird et al.   JOURNAL OF CHEMICAL PHYSICS

Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D

(2011) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging

(2011) Blithe E. Rocher-Casterline 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

Interaction energies of large clusters from many-body expansion

(2011) Urszula Góra et al.   JOURNAL OF CHEMICAL PHYSICS

The vibration–rotation–tunneling spectrum of the polar and T-shaped-N-in isomers of (NNO)2

(2011) Xiao-Gang Wang et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer

(2010) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

Water dimer vibration–rotation tunnelling levels from vibrationally averaged monomer wavefunctions

(2010) Ross E.A. Kelly et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Vibration–rotation-tunneling states of the benzene dimer: an ab initio study

(2010) Ad van der Avoird et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

(2009) Alex Shank et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational energy levels of CH5+

(2008) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

An accurate analytic representation of the water pair potential

(2008) Wojciech Cencek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS