σ - and π -electron contributions to the substituent effect: natural population analysis

2009 ◽  
Vol 22 (8) ◽  
pp. 769-778 ◽  
Author(s):  
Wojciech P. Ozimiński ◽  
Jan C. Dobrowolski
Keyword(s):  
Natural Population ◽  
Substituent Effect ◽  
Population Analysis ◽  
Natural Population Analysis

JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform

2014 ◽  
Vol 1050 ◽  
pp. 15-22 ◽  
Author(s):  
Tymofii Y. Nikolaienko ◽  
Leonid A. Bulavin ◽  
Dmytro M. Hovorun
Keyword(s):  
Open Source ◽  
Natural Population ◽  
Population Analysis ◽  
Natural Population Analysis ◽  
Cross Platform ◽  
Java Platform

Density functional theory study of the geometrical and electronic structures of GenV(0,±1)(n=1–9) clusters

2017 ◽  
Vol 31 (05) ◽  
pp. 1750022 ◽  
Author(s):  
Shun-Ping Shi ◽  
Yi-Liang Liu ◽  
Bang-Lin Deng ◽  
Chuan-Yu Zhang ◽  
Gang Jiang
Keyword(s):  
Density Functional Theory ◽  
Natural Population ◽  
Density Functional ◽  
Population Analysis ◽  
Basis Sets ◽  
Functional Theory ◽  
Natural Population Analysis ◽  
B3lyp Level ◽  
Calculation Results ◽  
Homo Lumo

Geometrical and electronic properties of Ge[Formula: see text]V[Formula: see text] clusters containing 1–9 Ge atoms and one V atom are calculated by using density functional theory (DFT) at the B3LYP level and the LanL2DZ basis sets. The growth pattern behavior, natural population analysis, relative stability, electronic property and magnetism of these clusters are discussed in detail. The calculation results of the geometrical show that the relative stable structures of Ge[Formula: see text]V[Formula: see text] clusters adopt 3D structures from [Formula: see text] to [Formula: see text]. The results of natural population analysis show that electrons transfer from the Ge atoms to the V atoms when [Formula: see text] while the electrons transfer from the V atoms to the Ge atoms when [Formula: see text]. The Ge[Formula: see text]V[Formula: see text] clusters possess higher stability and the GeV[Formula: see text], Ge3V[Formula: see text], Ge5V[Formula: see text], Ge7V[Formula: see text], and Ge9V[Formula: see text] have larger HOMO–LUMO gaps. Furthermore, the VIPs of Ge[Formula: see text]V clusters show a reverse trend in contrast to the AIPs.

Natural population analysis

1985 ◽  
Vol 83 (2) ◽  
pp. 735-746 ◽  
Author(s):  
Alan E. Reed ◽  
Robert B. Weinstock ◽  
Frank Weinhold
Keyword(s):  
Natural Population ◽  
Population Analysis ◽  
Natural Population Analysis

scholarly journals Isolation and characterization of microsatellite loci in the Korean crayfish,Cambaroides similisand application to natural population analysis

2011 ◽  
Vol 15 (1) ◽  
pp. 37-43 ◽  
Author(s):  
Dong-Ha Ahn ◽  
Mi-Hyun Park ◽  
Jae-Ho Jung ◽  
Mi-Jin Oh ◽  
Sanghee Kim ◽  
...  
Keyword(s):  
Natural Population ◽  
Microsatellite Loci ◽  
Population Analysis ◽  
Natural Population Analysis ◽  
Isolation And Characterization

Natural Population Analysis (NPA)

2016 ◽  
Author(s):  
Vladimir I. Minkin
Keyword(s):  
Natural Population ◽  
Population Analysis ◽  
Natural Population Analysis
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