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Validation of Total Daily Energy Expenditure Calculated with Actiheart against Doubly Labeled Water Method in Costa Rican Schoolchildren
(2015-10)
The purpose of this study was
to use the measurement of the PAEE taken from Actiheart in order
to calculate the TEE in Costa Rican schoolchildren, and at the same time, to determine the effec-
tiveness ...
Validation of Total Daily Energy Expenditure Calculated with Actiheart against Doubly Labeled Water Method in Costa Rican Schoolchildren
(2015-10)
The purpose of this study was
to use the measurement of the PAEE taken from Actiheart in order
to calculate the TEE in Costa Rican schoolchildren, and at the same time, to determine the effec-
tiveness ...
DFT calculation of core-electron binding energies
(Elsevier Science BvAmsterdamHolanda, 2003)
Modified local exchange and kinetic energy functionals for atomic systems
(Elsevier, 1997)
New local functionals for the kinetic and Hartree-Fock exchange energy of atoms are proposed. They are of the following general form: T[ρ] =22/3CF ∫ ∑σρ5/3 σf(r,ρ σ)dr. The function f(r,ρσ), except for two adjustable ...
Thermal intermittent drying of apples and its effects on energy consumption
(2018-01-31)
This study investigated thermal intermittence in apple drying, conducted in two stages, and its effect on energy consumption, drying kinetics, color and chlorogenic acid retention. The energy consumption was measured using ...
Low cost estimation of the contribution of post-CCSD excitations to the total atomization energy using density functional theory calculations
(Elsevier Science, 2016-04)
Based on the Aλ diagnostic for multireference effects recently proposed [U.R. Fogueri, S. Kozuch, A. Karton, J.M. Martin, Theor. Chem. Acc. 132 (2013) 1], a simple method for improving total atomization energies and reaction ...
Interstitial Boron in Tungsten: Electronic Structure, Ordering Tendencies, and Total Energy Calculations
(International Journal of Quantum Chemistry, 1999)
Small amounts of additives sufficiently change the structure of the
parent lattice. Boron forms dilute interstitial solid solutions in the tungsten host. In the
framework of liner density functional theory, we study the ...
Computing the Fukui Function in solid-state chemistry: application to alkaline earth oxides bulk and surfaces
(American Chemical Society, 2020)
Fukui functions (FFs) are chemical descriptors that are useful to explain the reactivity of systems toward electron transfer. Whereas they have been widely employed for molecules, their application to extended systems is ...
Edge effects in bilayer graphene nanoribbons: Ab initio total-energy density functional theory calculations
(AMER PHYSICAL SOC, 2009)
We show that the ground state of zigzag bilayer graphene nanoribbons is nonmagnetic. It also possesses a finite gap, which has a nonmonotonic dependence with the width as a consequence of the competition between bulk and ...
FAMBE-pH: a fast and accurate method to compute the total solvation free energies of proteins
(American Chemical Society, 2008-12)
A fast and accurate method to compute the total solvation free energies of proteins as a function of pH is presented. The method makes use of a combination of approaches, some of which have already appeared in the literature; ...