Structure, spectroscopy, and dynamics of the phenol-(water)2 cluster at low and high temperatures

Assessing the accuracy of some popular DFT methods for computing harmonic vibrational frequencies of water clusters

(2015) J. Coleman Howard et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into the Structures of the Gas-Phase Hydrated Cations M+(H2O)nAr (M = Li, Na, K, Rb, and Cs; n = 3–5) Using Infrared Photodissociation Spectroscopy and Thermodynamic Analysis

(2015) Haochen Ke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared Spectroscopy of Warm and Neutral Phenol–Water Clusters

(2015) Takuto Shimamori et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Protonated Water Dimer on Benzene: Standing Eigen or Crouching Zundel?

(2015) Huan Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

To π or not to π – how does methanol dock onto anisole?

(2015) Matthias Heger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum Theory of Atoms in Molecules/Charge–Charge Flux–Dipole Flux interpretation of fundamental vibrational intensity enhancements on H-bond formation of water trimer

(2014) Arnaldo F. Silva et al.   CHEMICAL PHYSICS LETTERS

The OH stretching spectrum of warm water clusters

(2014) Julia Zischang et al.   JOURNAL OF CHEMICAL PHYSICS

The Raman spectrum of isolated water clusters

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

Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2–6, and several hexamer local minima at the CCSD(T) level of theory

(2013) Evangelos Miliordos et al.   JOURNAL OF CHEMICAL PHYSICS

Both Zundel and Eigen Isomers Contribute to the IR Spectrum of the Gas-Phase H9O4+ Cluster

(2013) Waldemar Kulig et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computing vibrational spectra from ab initio molecular dynamics

(2013) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Deciphering the infrared spectrum of the protonated water pentamer and the hybrid Eigen–Zundel cation

(2013) Waldemar Kulig et al.   PHYSICAL CHEMISTRY 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

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

(2011) Berhane Temelso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the recombination of hydronium and hydroxide ions in water

(2011) A. Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The vibrational spectrum of the water trimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 11,000 and 90cm−1

(2010) B. Tremblay et al.   CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Predictions of Water Cluster Formation, (H2O)n=2−10

(2010) Robert M. Shields et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Direct absorption spectroscopy of water clusters formed in a continuous slit nozzle expansion

(2009) A. Moudens et al.   JOURNAL OF CHEMICAL PHYSICS

Distance-Dependent Proton Transfer along Water Wires Connecting Acid−Base Pairs

(2009) M. Jocelyn Cox et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest π–π* transition

(2009) Rafael C. Barreto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Far-infrared absorption of water clusters by first-principles molecular dynamics

(2008) Mal-Soon Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrated Alkali-Metal Cations: Infrared Spectroscopy and ab Initio Calculations of M+(H2O)x=2−5Ar cluster ions for M = Li, Na, K, and Cs

(2008) Dorothy J. Miller et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY