Results 271 to 280 of about 91,814 (336)

Enhanced configurational sampling methods reveal the importance of molecular stiffness for clustering of oxygenated organic molecules.

Phys Chem Chem Phys
Kähärä J, Franzon L, Ingram S, Myllys N, Kurtén T, Vehkamäki H.   +5 more
europepmc   +1 more source

Two Approaches to Solid-State NMR of Mobile Molecules in Nanoporous Materials. [PDF]

Molecules
Panich A.
europepmc   +1 more source

Computational Study of the Dimerization of the Parathyroid Hormone. [PDF]

J Phys Chem B
Sommerfeld C, Paul W.
europepmc   +1 more source

Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations

Journal of Chemical Theory and Computation, 2007
The 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 ...
Ivo Cacelli, Giacomo Prampolini
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Intramolecular screening of intermolecular forces

The Journal of Chemical Physics, 1993
By 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
openaire   +1 more source

Intramolecular relaxation in dynamic force spectroscopy

The European Physical Journal Special Topics, 2014
In 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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The conformation of aniline and its intramolecular force

Journal of Molecular Structure: THEOCHEM, 1991
Abstract 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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Quantization of Molecules, Inter- and Intramolecular Forces

Physical Review, 1943
In 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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