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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 ...
Topological population analysis and pairing/unpairing electron distribution evolution: Atomic B3+ cluster bending mode, a case study
(Elsevier Science Inc., 2020-11)
Local and non-local topological treatment of electronic distributions are applied to a simple out of equilibrium case of an electron-deficient three-atom cluster, B3+. The bending movement is described in detail through ...
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 ...
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 ...
Social conflict analysis on a mining project using shannon entropy
(Institute of Electrical and Electronics Engineers Inc., 2017-08)
Social conflicts in the world have increased, due to the fact that the natural resources is being over exploited. In this work, we conducted a social conflict analysis using the entropy-weight method, which is based on ...
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 ...
Parameters analysis of QIEA-R in convergence quality
(Institute of Electrical and Electronics Engineers Inc., 2017)
QIEA-R (Quantum Inspired Evolutionary Algorithm with Real Codification) was proposed for solving numerical problems obtaining better results when compared with traditional EAs, DE and PSO algorithms. It is inspired on the ...
Conformational and electronic interaction studies of p-substituted alpha-phenoxyacetones
(Marcel Dekker IncNew YorkEUA, 1999)