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Condensation of the highest occupied molecular orbital within the electron localization function domains
(INDIAN ACADEMY SCIENCES, 2005-09)
Use of regions of space defined by topological analysis of electron localization function (ELF) as reactivity descriptors is explored. By starting from the fact that the ELF presents high values in the regions where it is ...
On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
(American Institute of Physics, 2015-12)
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized ...
Analysis of proton NMR in hydrogen bonds in terms of lone-pair and bond orbital contributions
(Wiley, 2015-11)
NMR spectroscopic parameters of the proton involved in hydrogen bonding are studied theoretically. The set of molecules includes systems with internal resonance-assisted hydrogen bonds, internal hydrogen bonds but no ...
Stereoelectronic interactions and molecular properties: An NBO-based study of uracil
(American Chemical Society, 2003-07)
The contributions of stereoelectronic interactions to several molecular properties are used to analyze the propagation of information between different parts of the uracil molecule with a method that is based on the natural ...
Analysis of electron correlation effects and contributions of NMR J-couplings from occupied localized molecular orbitals
(American Chemical Society, 2012-01)
NMR J-coupling calculations at the secondorder of polarization propagator approach, SOPPA, are among the most reliable. They include a high percentage of the total electron correlation effects in saturated and unsaturated ...