Quantum Chemical Investigation of the Cold Water Dimer Spectrum in the First OH-Stretching Overtone Region Provides a New Interpretation

Computing excited OH stretch states of water dimer in 12-D using contracted intermolecular and intramolecular basis functions

(2023) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Reduced-dimensional vibrational models of the water dimer

(2022) Emil Vogt et al.   JOURNAL OF CHEMICAL PHYSICS

q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body Interactions, Demonstrates the Quantum Nature of Water from Clusters to the Liquid Phase

(2022) Qi Yu et al.   Journal of Physical Chemistry Letters

Revisiting the Spectroscopy of Water Dimer in Jets

(2021) Iker León et al.   Journal of Physical Chemistry Letters

Coupling of torsion and OH-stretching in tert-butyl hydroperoxide. II. The OH-stretching fundamental and overtone spectra

(2021) Emil Vogt et al.   JOURNAL OF CHEMICAL PHYSICS

Coupling of torsion and OH-stretching in tert-butyl hydroperoxide. I. The cold and warm first OH-stretching overtone spectrum

(2021) Anne S. Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Calculations of OH-Stretching Intensities with a Reduced-Dimensional Local Mode Model Including Eckart Axis Embedding

(2020) Emil Vogt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared Spectroscopy of Neutral Water Dimer Based on a Tunable Vacuum Ultraviolet Free Electron Laser

(2020) Bingbing Zhang et al.   Journal of Physical Chemistry Letters

Automatic Generation of Flexible-Monomer Intermolecular Potential Energy Surfaces

(2020) Michael P. Metz et al.   Journal of Chemical Theory and Computation

Room Temperature Gas-Phase Detection and Gibbs Energies of Water Amine Bimolecular Complex Formation

(2020) Alexander Kjaersgaard et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

An Efficient Approach for Studies of Water Clusters Using Diffusion Monte Carlo

(2019) Victor G. M. Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

PGOPHER: A program for simulating rotational, vibrational and electronic spectra

(2017) Colin M. Western   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

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 Water Dimer Investigated in the 2OH Spectral Range Using Cavity Ring-Down Spectroscopy

(2015) N. Suas-David 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

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

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

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

CCSDTQ Optimized Geometry of Water Dimer

(2012) Joseph R. Lane   Journal of Chemical Theory and Computation

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

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

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

The vibrational spectrum of the water dimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 14,000 and 90cm−1

(2011) Y. Bouteiller et al.   CHEMICAL PHYSICS

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

(2011) Csaba Fábri 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

Definition of the hydrogen bond (IUPAC Recommendations 2011)

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

Spectrum and infrared intensities of OH-stretching bands of water dimers

(2010) Kirill Kuyanov-Prozument 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

Bridging Theory with Experiment: A Benchmark Study of Thermally Averaged Structural and Effective Spectroscopic Parameters of the Water Molecule†

(2009) Gábor Czakó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces

(2008) 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