Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations

Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface

(2010) Gábor Czakó et al.   CHEMICAL PHYSICS LETTERS

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters

(2010) Yimin Wang et al.   CHEMICAL PHYSICS LETTERS

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters

(2010) F.-F. Wang et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Kirill Kuyanov-Prozument et al.   JOURNAL OF CHEMICAL PHYSICS

Stepwise hydration of the cyanide anion: A temperature-controlled photoelectron spectroscopy and ab initio computational study of CN−(H2O)n, n=2–5

(2010) Xue-Bin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer

(2010) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Decomposition of Vibrational Shifts of Nitriles into Electrostatic and Hydrogen-Bonding Effects

(2010) Aaron T. Fafarman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Vibrational solvatochromism and electrochromism of cyanide, thiocyanate, and azide anions in water

(2010) Hochan Lee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective: gas and aqueous phase

(2010) Marie-Pierre Gaigeot   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

(2009) Alexander Witt et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum

(2009) Jian Liu 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

Energy decomposition analysis of covalent bonds and intermolecular interactions

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Observation of a Remarkable Temperature Effect in the Hydrogen Bonding Structure and Dynamics of the CN−(H2O) Cluster

(2009) Xue-Bin Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stark Realities†

(2009) Steven G. Boxer   JOURNAL OF PHYSICAL CHEMISTRY B

The hydrogen bond

(2008) A.D. Buckingham et al.   CHEMICAL PHYSICS LETTERS

Electron Donation in the Water-Water Hydrogen Bond

(2008) Rustam Z. Khaliullin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

(2008) Rustam Z. Khaliullin et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

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

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2

(2007) Xinchuan Huang et al.   CHEMICAL PHYSICS LETTERS