4.7 Article

A combined electronic structure and molecular dynamics approach to computing the OH vibrational feature of strongly hydrogen-bonded carboxylic acids

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: I. Ab Initio Calculations

Eric J. Berquist et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2017)

Article Chemistry, Physical

A Universal Spectroscopic Map for the OH Stretching Mode in Alcohols

Oluwaseun O. Mesele et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Article Chemistry, Physical

Predominance of short range Coulomb forces in phosphate-water interactions-a theoretical analysis

Benjamin P. Fingerhut et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Vibrational solvatochromism. III. Rigorous treatment of the dispersion interaction contribution

Bartosz Blasiak et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Origin of the Hadzi ABC structure: An ab initio study

Brian L. Van Hoozen et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Origin of the 900 cm(-1) broad double-hump OH vibrational feature of strongly hydrogen-bonded carboxylic acids

Brian L. Van Hoozen et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation

Berk Hess et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Review Chemistry, Multidisciplinary

GROMACS: Fast, flexible, and free

D Van der Spoel et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Article Chemistry, Physical

Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water

JR Schmidt et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Review Chemistry, Physical

Infrared and Raman line shapes of dilute HOD in liquid H2O and D2O from 10 to 90 °C

SA Corcelli et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)