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Molecular electrostatic potentials of divalent carbon(0) compounds
Physical Chemistry Chemical Physics, 2008The molecular electrostatic potentials of divalent carbon(0) and divalent carbon(ii) compounds are calculated and the results are compared with theoretically predicted proton affinities and complexation energies with BH(3).
Milind M, Deshmukh +3 more
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Hydrogen Bonding, Electrostatic Potential, and Molecular Design
Journal of Chemical Information and Modeling, 2009The V(alpha)(r) descriptor was introduced and shown to be an effective and useful predictor of hydrogen bond acidity. V(alpha)(r) is defined as the electrostatic potential at a distance, r, from the donor hydrogen on an axis defined by the nuclei of the hydrogen atom and the atom to which it is bonded.
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Molecular electrostatic potentials and electron densities in nitroazacubanes
The Journal of Chemical Physics, 2004Successive introduction of nitrogen atoms in the cubyl corners instead of C–NO2 groups of octanitrocubane (CNO2)8, the most powerful explosives known to date, leads to a class of energy-rich compounds known as nitroazacubanes. In present work the ab initio Hartree–Fock and hybrid density functional calculations have been carried out on the possible ...
Nilesh R, Dhumal +2 more
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Electrostatic molecular potentials in hydrogen-bonded systems
Theoretica chimica acta, 1978A study is made of the modifications of the electrostatic molecular potential brought about by hydrogen bonding both in the hydrogen-bond region itself and in the external regions of the proton-acceptor and proton-donor molecules. Systems up to four successive units in a chain of donor-acceptors are considered.
Alberte Pullman, Hélène Berthod
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Molecular Recognition via Electrostatic Potential Topography
1996The chapter focuses on molecular recognition via electrostatic potential. A sound knowledge of structure-and energy-related information is available from the experimental and computational studies mentioned in the chapter. A variety of theoretical models have been developed forunderstanding the weak intermolecular interactions.
Shridhar R. Gadre +3 more
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Molecular wire conductance: Electrostatic potential spatial profile
The Journal of Chemical Physics, 2000We have studied the effect of the electrostatic potential on the current across a one-dimensional tight-binding molecular wire by solving self-consistently the Poisson and Schrödinger equations. The results indicate that electrostatic effects on the current are very important in the nonlinear regime.
Vladimiro Mujica +2 more
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Molecular electrostatic potentials for large systems
1996This chapter discusses several techniques used to investigate the reactivity of cluster surfaces and solid surfaces. The first approach used was the atomic net charges generated with different population analyses to find the reactive sites. This turned out to be insufficient.
M. Krack, K. Jug
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Topological analysis of the molecular electrostatic potential
The Journal of Chemical Physics, 1999The topology of the molecular electrostatic potential of 18 molecules, calculated in the framework of Kohn–Sham density functional theory, is studied. For the location of the different kinds of critical points a newly developed search algorithm is applied. A chemical interpretation of the critical points in terms of lone pairs, π bonds, hybrid orbitals
Martin Leboeuf +3 more
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Molecular surface electrostatic potentials of anticonvulsant drugs
International Journal of Quantum Chemistry, 1998The computed molecular surface electrostatic potentials of a group of anticonvulsants of various chemical types were investigated with the objective of identifying common features that may be related to their activities. The calculations were carried out with the density functional B3P86/6-31G* procedure, using HF/STO-3G*-optimized geometries. Analysis
Jane S. Murray +5 more
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