Molecular calculations by the method of floating spherical Gaussian functions

1982 ◽  
Vol 23 (1) ◽  
pp. 7-12 ◽  
Author(s):  
Yu. A. Borisov ◽  
D. G. Musaev
Keyword(s):  
Gaussian Functions ◽  
Molecular Calculations

A mixed basis set of slater and gaussian functions for molecular calculations

1986 ◽  
Vol 29 (6) ◽  
pp. 1825-1837 ◽  
Author(s):  
Renato Colle ◽  
Alessandro Fortunelli ◽  
Oriano Salvetti
Keyword(s):  
Basis Set ◽  
Gaussian Functions ◽  
Molecular Calculations

Lessons learned from the optimization of natural product based kinase inhibitors through molecular calculations

Planta Medica ◽  
2008 ◽  
Vol 74 (09) ◽  
Author(s):  
V Myrianthopoulos ◽  
P Magiatis ◽  
AL Skaltsounis ◽  
L Meijer ◽  
E Mikros
Keyword(s):  
Natural Product ◽  
Kinase Inhibitors ◽  
Lessons Learned ◽  
Molecular Calculations

scholarly journals Development of Perceptual Inhibition in Adolescents—a Critical Period?

Symmetry ◽  
2021 ◽  
Vol 13 (3) ◽  
pp. 457
Author(s):  
Isabel María Introzzi ◽  
María Marta Richard’s ◽  
Yesica Aydmune ◽  
Eliana Vanesa Zamora ◽  
Florencia Stelzer ◽  
...  
Keyword(s):  
Response Time ◽  
Executive Functions ◽  
Critical Period ◽  
Search Task ◽  
Probability Distributions ◽  
Linear Trajectory ◽  
Gaussian Functions ◽  
Mean Response Time ◽  
The Mean ◽  
One Year

Recent studies suggest that the developmental curves in adolescence, related to the development of executive functions, could be fitted to a non-linear trajectory of development with progressions and retrogressions. Therefore, the present study proposes to analyze the pattern of development in Perceptual Inhibition (PI), considering all stages of adolescence (early, middle, and late) in intervals of one year. To this aim, we worked with a sample of 275 participants between 10 and 25 years, who performed a joint visual and search task (to measure PI). We have fitted ex-Gaussian functions to the probability distributions of the mean response time across the sample and performed a covariance analysis (ANCOVA). The results showed that the 10- to 13-year-old groups performed similarly in the task and differ from the 14- to 19-year-old participants. We found significant differences between the older group and all the rest of the groups. We discuss the important changes that can be observed in relation to the nonlinear trajectory of development that would show the PI during adolescence.

An X-ray and Neutron Scattering Study of the Structure of Zinc Vanadate Glasses

2001 ◽  
Vol 56 (6-7) ◽  
pp. 478-488
Author(s):  
Uwe Hoppe ◽  
Rainer Kranold ◽  
Emil Gattef ◽  
Jörg Neuefeind ◽  
David A. Keen
Keyword(s):  
Neutron Diffraction ◽  
Coordination Number ◽  
Short Range ◽  
Short Range Order ◽  
X Ray ◽  
Coordination Numbers ◽  
Gaussian Functions ◽  
Scattering Study ◽  
Neutron Scattering Study ◽  
Vanadate Glasses

Abstract The short-range order of vitreous V20 5 and of three (Zn0)Jt(V20 5)1_x glasses with x = 0.2, 0.4, and 0.5 is studied by X-ray and neutron diffraction experiments where the change of the contrast allows to resolve the V -0 and Z n -0 correlations. The V -0 and the Z n -0 first-neighbor peaks are approximat­ ed by several Gaussian functions. In case of vitreous V20 5 two obvious V -0 distances exist which are related with V 0 4 and V 0 5 units. With ZnO additions the V -O coordination number decreases from 4.4 in vitreous V20 5 to 4.0 in the metavanadate glass where the strongest decrease of the fraction of V 0 5 units is found for glasses of * < 0.2. Dominantly, the V 0 5 groups are linked with the neighboring units by comers. The Z n-0 coordination numbers of the modified glasses are about five with closest dis­ tances of = 0.200 nm.

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