Assessing the predictability of anharmonic vibrational modes at the example of hydroxyl groups – ad hoc construction of localised modes and the influence of structural solute–solvent motifs

NuSol — Numerical solver for the 3D stationary nuclear Schrödinger equation

(2016) Timo Graen et al.   COMPUTER PHYSICS COMMUNICATIONS

An efficient basis set representation for calculating electrons in molecules

(2016) Jeremiah R. Jones et al.   MOLECULAR PHYSICS

Pushing the limit for the grid-based treatment of Schrödinger's equation: a sparse Numerov approach for one, two and three dimensional quantum problems

(2016) Ulrich Kuenzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Absorption intensity changes and frequency shifts of fundamental and first overtone bands for OH stretching vibration of methanol upon methanol–pyridine complex formation in CCl4: analysis by NIR/IR spectroscopy and DFT calculations

(2016) Yoshisuke Futami et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Real-space numerical grid methods in quantum chemistry

(2015) Luca Frediani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combined IR/NIR and Density Functional Theory Calculations Analysis of the Solvent Effects on Frequencies and Intensities of the Fundamental and Overtones of the C═O Stretching Vibrations of Acetone and 2-Hexanone

(2014) Yujing Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Largely Reduced Grid Densities in a Vibrational Self-Consistent Field Treatment Do Not Significantly Impact the ResultingWavenumbers

(2014) Oliver Lutz et al.   MOLECULES

Classical and quantum behavior of the harmonic and the quartic oscillators

(2014) David Brizuela   PHYSICAL REVIEW D

Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications

(2013) Tapta Kanchan Roy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Use of the discrete variable representation basis in nuclear physics

(2013) Aurel Bulgac et al.   PHYSICAL REVIEW C

Fundamental Vibration of Molecular Hydrogen

(2013) G. D. Dickenson et al.   PHYSICAL REVIEW LETTERS

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O

(2012) Jonathan Tennyson et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B