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Intermolecular interactions of urea and water
Journal de Chimie Physique, 1991Adopting the NEMO approach we have developed a urea-water potential suitable for molecular simulations. Method refinements are presented, with emphasis on the repulsion part. Our minimum energy geometry is similar to that of the semi- empirical potential of Kuharski and Rossky, but our complex is about 4 kcal/mol more stable.
P. O. Astrand +2 more
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Intermolecular interactions in cyanodimethylarsine and cyanodimethylstibine
Acta Crystallographica Section C Crystal Structure Communications, 2002Cyanodimethylarsine, [As(CH(3))(2)(CN)], and cyanodimethylstibine, [Sb(CH(3))(2)(CN)], have closely related, but not isomorphous, crystal structures containing XCN.XCN. chains. The N. As distance of 3.185 (3) A is slightly shorter than the expected van der Waals distance of 3.5 A, while the N.Sb distance of 2.862 (9) A, compared with the expected value
Doyle, Britton +2 more
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The Intermolecular Interaction
1983In a macroscopic system of hydrogen molecules the interaction between the molecules is responsible for the transition of the system with decreasing temperature from the gaseous into the liquid and ultimately into the solid state, and the properties of the solid are determined by this interaction and by its effect on the internal properties of the ...
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Intermolecular Interaction in Water Hexamer
The Journal of Physical Chemistry A, 2010The origin of the intermolecular interaction, especially the many-body interaction, in eight low-lying water hexamer structures (prism, cage, book-1, book-2, cyclic-chair, bag, cyclic-boat-1, and cyclic-boat-2) is unraveled using the localized molecular orbital energy decomposition analysis (LMO-EDA) method at the second-order Møller-Plesset ...
Yiming, Chen, Hui, Li
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Perturbation analyses of intermolecular interactions
Physical Review E, 2011Conformational fluctuations of a protein molecule are important to its function, and it is known that environmental molecules, such as water molecules, ions, and ligand molecules, significantly affect the function by changing the conformational fluctuations.
Yohei M, Koyama +2 more
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Characterization of Amide–Alkanediol Intermolecular Interactions
The Journal of Physical Chemistry B, 2015The properties of formamide + 1,2-alkanediol binary liquid systems were studied both at the macro- and microscopic levels using a combined experimental and computational methodology. Physicochemical properties, infrared spectroscopy, and solvatochromic studies together with classic molecular dynamics and quantum chemistry calculations allowed the main ...
Alcalde, Rafael +4 more
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Heterocycles and Intermolecular Interactions
Bulletin des Sociétés Chimiques Belges, 1983info:eu-repo/semantics ...
Reisse, Jacques +5 more
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Intermolecular Interactions in Crystals
2017The Hellmann–Feynman theorem shows rigorously that noncovalent intermolecular interactions, as in complexes, liquids and molecular crystals, are purely Coulombic in nature. The term Coulombic must be understood to encompass polarization, which includes electronic correlation and dispersion.
Peter Politzer +2 more
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Intermolecular interactions in water
Journal of Molecular Structure, 1988Abstract A review of different intermolecular interactions in water is reported in connection with the vibrational spectra of its hydrogen bonds.
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Reversible isomerization of metal nanoclusters induced by intermolecular interaction
CheM, 2021Run Shi +2 more
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