Raman spectra and non-empirical calculations of dimethylformamide molecular clusters structure

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

Péter Pulay, Géza Fogarasi, Frank Pang et al. · Journal of the American Chemical Society · 1979 · 2.1K citations

Natural Sciences, Chemistry, Physics +11

Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

Péter Pulay, Géza Fogarasi, Gábor Pongor et al. · Journal of the American Chemical Society · 1983 · 1.6K citations

Natural Sciences, Chemistry, Physics +17

On the Accuracy of DFT for Describing Hydrogen Bonds:  Dependence on the Bond Directionality

Joel Ireta, Jörg Neugebauer, Matthias Scheffler · The Journal of Physical Chemistry A · 2004 · 398 citations

Natural Sciences, Chemistry, Physics +15

Structures and Hydrogen Bonding Analysis of <i>N</i>,<i>N</i>-Dimethylformamide and <i>N</i>,<i>N</i>-Dimethylformamide−Water Mixtures by Molecular Dynamics Simulations

Lei Yi, Haoran Li, Haihua Pan et al. · The Journal of Physical Chemistry A · 2003 · 149 citations

Natural Sciences, Chemistry, Physics +17

Structure of Liquid <i>N</i>,<i>N</i>-Dimethylformamide Studied by Means of X-Ray Diffraction

Hitoshi Ohtaki, S. Itoh, Toshio Yamaguchi et al. · Bulletin of the Chemical Society of Japan · 1983 · 118 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +16