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Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
(American Institute of Physics, 2014-05)
Two-electron three-center bonding interactions in organic ions like methonium (CH
+
5
), ethonium (C2H
+
7
), and protonated alkanes n−C4H
+
11
isomers (butonium cations) are described and characterized within ...
Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
(Elsevier, 2012-12-08)
We present a theoretical description of the case of the strained [1.1.1]propellane system by application of the local and nonlocal topological formalisms to the density decomposition into its effectively paired and unpaired ...
Coherent atomic oscillations and resonances between coupled Bose-Einstein condensates with time-dependent trapping potential
(2000-08-01)
The atomic tunneling between two tunnel-coupled Bose-Einstein condensates (BECs) in a double-well time-dependent trap was studied. For the slowly varying trap, synchronization of oscillations of the trap with oscillations ...
Profile of the municipalities of Paraná State, Brazil, concerning ICT infrastructure and use: a cluster analysis
(Association for Computing Machinery, 2014)
This study aims to identify the profile of the municipalities of Paraná State, Brazil, concerning the use and infrastructure of information and communications technology (ICT). For this purpose, a quantitative study was ...
AN EMPIRICAL WAY TO CORRECT SOME DRAWBACKS OF MULLIKEN POPULATION ANALYSIS
(SOC CHILENA QUIMICA, 2009-12)
The problem of negative electronic populations and of occupation numbers greater than 2 has plagued Mulliken Population Analysis since the very beginning. Through the analysis of three model molecular systems, several basis ...
An information-theoretic resolution of the ambiguity in the local hardness
(Royal Society of Chemistry, 2014)
The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed ...
Interaction Between Apocynin Dimer And CyclodextrinInteração Entre O Dímero De Apocinina E Ciclodextrina
(Secretaria Regional do Rio de Janeiro da Sociedade Brasileira de Quimica, 2016)
Conformational and electronic interaction studies of p-substituted alpha-phenoxyacetones
(Marcel Dekker IncNew YorkEUA, 1999)
AN EMPIRICAL WAY TO CORRECT SOME DRAWBACKS OF MULLIKEN POPULATION ANALYSIS
(Sociedad Chilena de Química, 2009)