Buscar
Mostrando ítems 141-150 de 5130
Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison
(John Wiley & Sons Inc, 2011-03)
The knowledge of the properties and the applicability of domain-restricted matrices has provided important advances in the description of molecular electronic distributions. In this work, we perform a critical comparison ...
Functional trade-offs in volume allocation to xylem cell types in 75 species from the Brazilian savanna Cerrado
(Oxford Univ Press, 2022-07-22)
Background and Aims Xylem is a crucial tissue for plant survival, performing the functions of water transport, mechanical support and storage. Functional trade-offs are a result of the different assemblages of xylem cell ...
Density-functional theory with dispersion-correcting potentials for methane: Bridging the efficiency and accuracy gap between high-level wave function and classical molecular mechanics methods
(2013)
Large clusters of noncovalently bonded molecules can only be efficiently modeled by classical mechanics simulations. One prominent challenge associated with this approach is obtaining force-field parameters that accurately ...
Comparison among four different ways to condense the Fukui function
(2005)
Four different ways to condense the Fukui function are compared. Three of them perform a numerical integration over different basins to define the condensed Fukui function, and the other one is the most traditional Fukui ...
Properties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculations
(2006)
We present a theoretical study of structural, energetic, and electronic properties of hollow tubular structures of cyclo-β-tetrapeptides using density functional theory methods. Our calculations consider first a cyclic ...
Estimación de la función de densidad no paramétrica para caracterizar los tiempos de reconfiguración empleados por los controladores de un prototipo de Robot Planar.
(Escuela Superior Politécnica de Chimborazo, 2021-06-24)
This article presents a planar robot prototype, which has two controllers to solve inverse kinematic trajectories, so that, if the main controller fails, the other controller is able to resume control of the prototype in ...
Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Substituted 2,4-Diphenylquinolines
(2020-01-01)
A combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary ...