Paez, K.H. Marquez, DFT description of intermolecular forces between 9-aminoacridines and DNA base pairs, J. Theor. Chem. 2013 (2013) 1-8.Oyaga, S. C.; Valdes, J. C.; Paez, S. B.; Marquez, K. H., DFT Description of Intermolecular Forces between 9-Aminoacridines and DNA Base ...
The Theory of Intermolecular Forces The theory of intermolecular force has advanced greatly in the last ten or fifteen years. The improved experimental and computational methods have made it ... A Stone - 《Pure & Applied Chemistry》 被引量: 1451发表: 1979年 MRI predictors of risk of incident...
[4]Buck, H.M. (2012) Mechanistic Models for the Intramolecular Hydroxycarbene-Formaldehyde Conversion and Their Intermolecular Interactions: Theory and Chemistry of Radicals, Mono-, and Dications of Hydroxycarbene and Related Configurations. International Journal of Quantum Chemistry, 112, 3711-3719. ...
van der Waals forces/ DGBX potentialrigid biaxial moleculesfive-parameter potentialintermolecular van der Waals interactionenergy anisotropyshape anisotropyGaussian density profilemolecular mechanics dataWe propose a five-parameter potential describing the intermolecular van der Waals interaction of rigid biaxial ...
Szalewicz. Intermolecular forces from asymptotically cor- rected density functional description of monomers. Chemical Physics Letters, 357(3-4):301-306, 2002.A. J. Misquitta and K. Szalewicz. Intermolecular forces from asymptotically corrected density functional description of monomers. Chemical ...
The problem of intermolecular interactions appears in a natural way in many areas of physics, chemistry, and biology. Therefore, the understanding of the nature of forces between atoms and molecules from the point of view of quantum mechanics has been recognized as a very important aim since the...
A general symmetry-adapted double-perturbation procedure for treating intramolecular or intra-atomic correlation in the theory of intermolecular forces is developed. The method was applied to the interaction of two helium atoms. The calc... K Szalewicz,B Jeziorski - 《Molecular Physics》 被引量: ...
To the best of our knowledge, this is the first attempt to predict the macroscopic behavior of an adsorption process from knowledge of the intermolecular forces by combining atomistic and continuum modelling into a single computational tool.
With the aid of the hierarchy of time scales for the relaxation of spins, momenta of particles and intermolecular forces, the theory of magnetic relaxation in fluid is formulated for the region including weak as well as strong вcollisionsв of spins with moleculas. Limiting values of the time...
To the best of our knowledge, this is the first attempt to predict the macroscopic behavior of an adsorption process from knowledge of the intermolecular forces by combining atomistic and continuum modelling into a single computational tool.