Vibrational second-order perturbation theory (VPT2) using local monomer normal modes

Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

(2015) Hanchao Liu et al.   JOURNAL OF CHEMICAL PHYSICS

The effect of large amplitude motions on the vibrational intensities in hydrogen bonded complexes

(2015) Kasper Mackeprang et al.   JOURNAL OF CHEMICAL PHYSICS

A VPT2 Route to Near-Infrared Spectroscopy: The Role of Mechanical and Electrical Anharmonicity

(2015) Julien Bloino   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Quantum Approaches to the IR Spectroscopy of Water and Hydrates

(2015) Joel M. Bowman et al.   Journal of Physical Chemistry Letters

The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes: A physical picture

(2014) Kasper Mackeprang et al.   JOURNAL OF CHEMICAL PHYSICS

Local-Monomer Calculations of the Intramolecular IR Spectra of the Cage and Prism Isomers of HOD(D2O)5 and HOD and D2O Ice Ih

(2014) Hanchao Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the use of quartic force fields in variational calculations

(2013) Ryan C. Fortenberry et al.   CHEMICAL PHYSICS LETTERS

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

A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies

(2012) Julien Bloino et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential

(2011) Eugene Kamarchik et al.   JOURNAL OF CHEMICAL PHYSICS

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

Quantum Vibrational Analysis of Hydrated Ions Using an ab Initio Potential

(2010) Eugene Kamarchik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Stark effect in the A1Σ+–X1Σ+(0,0) band of barium monoxide, BaO

(2009) Fang Wang et al.   CHEMICAL PHYSICS LETTERS

Permutationally invariant potential energy surfaces in high dimensionality

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

Full-dimensional, ab initio potential energy and dipole moment surfaces for water

(2009) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of the O−H Stretching Vibrational Overtone Spectrum of the Water Dimer

(2008) Teemu Salmi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer:  Comparison of Different Vibrational Approaches

(2008) Henrik G. Kjaergaard et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS