Hydrogen-bond network in liquid methanol as studied by neutron Scattering, DFT calculations and molecular dynamics simulations

Reactivity of hydrogen-bonded complexes of water, methanol, phenol and methyl amine

“…3, are also confirmed by experimental data on neutron scattering. 74 The experimental values for the geometry of methanol in the gas phase in accordance with the data of Harmony 75 The calculated and experimental data are in good agreement with each other. In Table 2 are shown the values of the binding enthalpies and entropies, adiabatic first ionization potentials, electron affinities and parameters of gas phase acidity and basicity of the considered methanol associates calculated at the B3LYP/6-311++G(df,p) levels.…”

Spectroscopic and Computational Study of ZnCl2–Methanol Low-Melting-Temperature Mixtures

“…For isolated ZnCl 2 and MeOH molecules and their complexes at different molecular ratios, several properties, namely, vibrational frequencies, stabilization energies, and electrostatic potential maps were calculated from the obtained most stable geometries optimized using Gaussian 09 . Two levels of theory B3LYP-D3/6-311++G­(d,p) and M06-2X/6-311++G­(d,p) which are frequently used to study intermolecular interactions in alcoholic systems ,,,,− were employed for the calculations both in the gas phase and under solvent effect. For the solvent effect calculations, the conductor-like polarizable continuum model (cpcm) was employed .…”

Capturing the potential energy landscape of large size molecular clusters from atomic interactions up to a 4-body system using deep learning

“…11,20,21 In the large size range ({(CH 3 OH) 12 ), mixing of different levels of theory becomes inevitable, [22][23][24][25] in which a large part of a potential energy surface (PES) has been explored with empirical force fields, followed by a few first principles calculations. 1,26 The empirical force fields are able to sample a large number of clusters, but the accuracy in representing the atomic interactions is low. From medium size clusters, the first principles calculations can only be performed on a limited set of conformations.…”