Results 301 to 310 of about 1,337,527 (315)

Molecular Electrostatic Potential Analysis of Nano-Scale Fullerene (C60) Crystals andSome Specific Derivatives: DFT Approach

, 2016
Abdel-baset H. Mekky, H. Elhaes, M. El-Okr, M. Ibrahim   +3 more
semanticscholar   +1 more source

Molecular electrostatic potential dependent selectivity of hydrogen bonding

, 2015
C. Aakeröy, Tharanga K Wijethunga, J. Desper   +2 more
semanticscholar   +1 more source

Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands.

Physical Chemistry, Chemical Physics - PCCP, 2014
F. Guégan, P. Mignon, Vincent Tognetti, L. Joubert, C. Morell   +4 more
semanticscholar   +1 more source

Spectroscopic (FTIR, FT-Raman, 13C and 1H NMR) investigation, molecular electrostatic potential, polarizability and first-order hyperpolarizability, FMO and NBO analysis of 1-methyl-2-imidazolethiol.

Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, 2014
R. J. Xavier, P. Dinesh
semanticscholar   +1 more source

Molecular Electrostatic Potentials: Concepts and Applications

Zeitschrift für Physikalische Chemie, 1998
openaire   +1 more source

Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

, 1990
C. Breneman, K. B. Wiberg
semanticscholar   +1 more source

Does the molecular electrostatic potential reflect the effects of substituents in aromatic systems?

Chemistry, 2013
B. Galabov, V. Nikolova, S. Ilieva
semanticscholar   +1 more source

Practical crystal engineering using halogen bonding: A hierarchy based on calculated molecular electrostatic potential surfaces

, 2014
C. Aakeröy, Tharanga K Wijethunga, J. Desper   +2 more
semanticscholar   +1 more source

Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential

Journal of Molecular Modeling, 2013
Jorge I. Martínez-Araya
semanticscholar   +1 more source

How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?

Journal of Computational Chemistry, 2000
Junmei Wang, P. Cieplak, P. Kollman
semanticscholar   +1 more source