Results 141 to 150 of about 92,868 (198)
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Intramolecular screening of intermolecular forces
The Journal of Chemical Physics, 1993By use of nonlocal polarizability densities, we analyze the intramolecular screening of intermolecular fields. For two interacting molecules A and B with weak or negligible charge overlap, we show that the reaction field and the field due to the unperturbed charge distribution of the neighboring molecule are screened identically via the Sternheimer ...
Ying Q. Liang, K. L. C. Hunt
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Intramolecular relaxation in dynamic force spectroscopy
The European Physical Journal Special Topics, 2014In dynamic force spectroscopy, bond breaking is induced by external dynamic loading. Model parameters of the molecular energy landscape are then inferred from the measured rupture force statistics. Here we discuss a systematic unified theory that captures both previously separate limits of slow and fast loading, corresponding to the diverse conditions ...
S. Sturm, J. T. Bullerjahn, K. Kroy
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Enhanced Small-Molecule Assembly through Directional Intramolecular Forces
Organic Letters, 2005[reaction: see text] Directional intramolecular interactions play a critical role in the self-assembly of donor-sigma-acceptor molecules in solution. Amide functions on the periphery of the tricyclic core stabilize a C3-symmetric monomer conformation by intramolecular hydrogen bonding and dipole-dipole interactions.
Andrew J, Lampkins +3 more
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Force-field model for intramolecular radical additions
The Journal of Organic Chemistry, 1987Ce modele permet de prevoir de facon precise la regioselectivite et la stereoselectivite des reactions de cyclisation des radicaux ...
D. C. Spellmeyer, K. N. Houk
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Quantization of Molecules, Inter- and Intramolecular Forces
Physical Review, 1943In diatomic molecules (e.g., ${\mathrm{P}}_{2}$) the distinction is made between the quantization of the electrons of the atomic cores (${\mathrm{P}}^{5+}$), which is assumed to be the same (${1}^{2}$${2}^{8}$) as in the free atom (P), and of the valence electrons ${3}^{2,2}$(${\mathrm{P}}^{5+}$)${\mathrm{II}}^{2}$(${\mathrm{P}}^{5+}$)${3}^{2,2}$.
Kasimir Fajans, Theodore Berlin
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The conformation of aniline and its intramolecular force
Journal of Molecular Structure: THEOCHEM, 1991Abstract The greatest possible conjugation energy of aniline arises from the crystal structure rather than from the planar geometry, as far as the whole molecule is concerned. The force pushing the nitrogen frame out of the phenyl ring in order to maintain the greatest possible aromaticity of the phenyl ring arises mainly from the π interaction ...
Zhong Heng Yu, Ming Qian Jiang
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Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations
Journal of Chemical Theory and Computation, 2007The energy and its first and second geometrical derivatives obtained by DFT calculations for a number of conformations of a single molecule are used to parametrize intramolecular force fields, suitable for computer simulations. A systematic procedure is proposed to adequately treat either fully atomistic or more simplified force fields, as within the ...
CACELLI, IVO, PRAMPOLINI . G.
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