Reduced-dimensional vibrational models of the water dimer

Vibrational Spectroscopy of the Water Dimer at Jet-Cooled and Atmospheric Temperatures

(2022) Emil Vogt et al.   Annual Review of Physical Chemistry

A CCSD(T)-Based 4-Body Potential for Water

(2021) Apurba Nandi et al.   Journal of Physical Chemistry Letters

The Molpro quantum chemistry package

(2020) Hans-Joachim Werner et al.   JOURNAL OF CHEMICAL PHYSICS

Observation of the low frequency spectrum of water dimer as a sensitive test of the water dimer potential and dipole moment surfaces

(2019) Martina Havenith-Newen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Weakly bound molecular dimers: Intramolecular vibrational fundamentals, overtones, and tunneling splittings from full-dimensional quantum calculations using compact contracted bases of intramolecular and low-energy rigid-monomer intermolecular eigenstates

(2019) Peter M. Felker et al.   JOURNAL OF CHEMICAL PHYSICS

The water dimer II: Theoretical investigations

(2018) Anamika Mukhopadhyay et al.   CHEMICAL PHYSICS LETTERS

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

(2018) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat

(2018) C. L. Vaillant et al.   JOURNAL OF CHEMICAL PHYSICS

On the use of nonrigid-molecular symmetry in nuclear motion computations employing a discrete variable representation: A case study of the bending energy levels of C H 5 +

(2017) Csaba Fábri et al.   JOURNAL OF CHEMICAL PHYSICS

The water dimer I: Experimental characterization

(2015) Anamika Mukhopadhyay et al.   CHEMICAL PHYSICS LETTERS

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

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

Ab Initio Water Pair Potential with Flexible Monomers

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

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

Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations

(2014) J. Coleman Howard et al.   Journal of Chemical Theory and Computation

Rotationally resolved water dimer spectra in atmospheric air and pure water vapour in the 188–258 GHz range

(2014) E. A. Serov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Raman spectrum of isolated water clusters

(2014) Katharina E. Otto et al.   PHYSICAL CHEMISTRY 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

Water Dimer Rotationally Resolved Millimeter-Wave Spectrum Observation at Room Temperature

(2013) M. Yu. Tretyakov et al.   PHYSICAL REVIEW LETTERS

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

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

Mass-Resolved Infrared Spectroscopy of Complexes without Chromophore by Nonresonant Femtosecond Ionization Detection

(2012) Iker León et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rotating full- and reduced-dimensional quantum chemical models of molecules

(2011) Csaba Fábri 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

Computational High-Frequency Overtone Spectra of the Water–Ammonia Complex

(2011) Elina Sälli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The fourth age of quantum chemistry: molecules in motion

(2011) Attila G. Császár et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Definition of the hydrogen bond (IUPAC Recommendations 2011)

(2011) Elangannan Arunan et al.   PURE AND APPLIED CHEMISTRY

XH-stretching overtone transitions calculated using explicitly correlated coupled cluster methods

(2010) Joseph R. Lane et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF 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

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2

(2008) X. Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Calculated Band Profiles of the OH-Stretching Transitions in Water Dimer

(2008) Anna L. Garden 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

Direct Observation of Hydrogen-Bond Exchange within a Single Water Dimer

(2008) T. Kumagai et al.   PHYSICAL REVIEW LETTERS