Density Functional Theory - DFT
Eclet. Quím. vol.31 número1
... and Density functional theory (DFT) B3LYP/6-311+G* study on the IR spectra of four stable isomers of 2-N,N-dimethylaminecyclohexyl 1-N’,N’-dimethylcarbamate was ...
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PRELIMINARY STRUCTURAL OPTIMIZATION OF SOME FUMONISIN METABOLITES BY DENSITY FUNCTIONAL THEORY CALCULATION
... metabolites. Density Functional Theory (DFT) calculation is an efficient method to deter- mine the hydrophilic and hydrophobic site of molecules and it provides feasible input structures for ...
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Chemical reactivity indexes from density functional theory: formalism and perspectives.
... FROM DENSITY FUNCTIONAL THEORY: FORMALISM AND ...modern Density Functional Theory (DFT), its basic theorems, principles and methodology are ...Keywords: density ...
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J. Braz. Chem. Soc. vol.28 número7
... and density functional theory (DFT) calculations to predict the NMR data and compare with the experimental NMR values of these natural ...
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Repositório Institucional UFC: Vibrational Properties of Bulk Boric Acid 2A and 3T Polymorphs and Their Two-Dimensional Layers: Measurements and Density Functional Theory Calculations
... in DFT levels of ...of DFT calculations. In particular, our research group has applied DFT calculations in the investigation of the vibrational spectra (infrared and Raman) of several solid-state ...
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Properties of coupled semiconductor quantum dot systems and their optical response
... the density functional theory, studying the effects of vacancies in cadmium selenide QDs in zinc selenide host ...After DFT calculations, we characterized how the atoms in the defective bulk ...
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TinO2n-1 Magneli phases studied using density functional theory
... PBESol functional. This was expected since DFT calculations always take place at T = 0 K leading the system to relax to the LT structure in all three ...
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Experimental (electrochemistry) and theoretical (ab initio and Density Functional Theory) studies of hydrogen and sulfide adsorption on palladium (100) surface.
... obtida no nível de teoria B3P86//(MCG/DFT/SBK), situando- se o átomo de H em um plano paralelo distante 0.3Å abaixo da superfície (100) e deslocando-o nas direções xy ao longo deste plano, ver Figura 9. Os ...
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Journal of Molecular Structure
... and density functional theory methods (DFT) with the B3LYP functional and the 6-31G(d) basis set were used to optimize the geometries and compute struc- tural parameters (bond lengths, ...
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J. Braz. Chem. Soc. vol.21 número10
... A DFT study on 5-NI derivatives was carried out at different levels of theory, in order to seek for the best methodology that helps us to calculate hyperine coupling constants (hfccs), spin density ...
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Braz. J. Phys. vol.35 número4B
... vacuum density has found support in some quantum field approaches (see, for example, [6, 9]), in which context an induced variation of the gravitational coupling constant G may also be expected [5, 10, 11, ...
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A Model Third Order Phase Transition in Fe-Pnictide Superconductors
... The dependence of the magnetic moment, M on the Fe-As layer separation is completely determined by the functional (the magnetic free energy functional), F[z, ⟨M⟩] where ⟨M⟩ is the local magnetic moment. ...
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Cálculos DFT em nitretos magnéticos
... O estudo dos nitretos magn´ eticos ´ e motivado pelo facto de estes sistemas apresenta- rem propriedades f´ısicas e qu´ımicas superiores ` as dos metais magn´ eticos elementares: os nitretos magn´ eticos apresentam maior ...
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Exploring the atmospheric chemistry of O<sub>2</sub>SO<sub>3</sub><sup>−</sup> and assessing the maximum turnover number of ion-catalysed H<sub>2</sub>SO<sub>4</sub> formation
... LYP functional is an exception to this (Yanai et ...LYP functional with aug-cc-pVTZ ba- sis set throughout (Dunning, 1989), predicting an electron affinity difference between O 3 and SO 3 to be 18 kJ mol −1 ...
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Central limit theorem for asymmetric kernel functionals
... of density functions with bounded ...handle density functions whose supports are bounded from one end only, whereas beta kernels are partic- ularly convenient for the estimation of density functions ...
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On the Misapplication of Cybernetics to Sensory Neurons: Norwich's Informational Entropy Theory of Perception Has Not Derived Stevens' Law for Taste
... Entropy Theory of Perception reveals a startling conclusion: that Stevens’ Law with an Index of 1, a power function stating direct proportionality between perceived taste intensity and stimulus concentration, ...
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Clinics vol.66 número9
... RESULTS: Compared with baseline levels, the peak levels of serum insulin (p = 0.02), plasma uric acid (p = 0.04), the functional capillary density (p = 0.003), and the red blood cell velocity (p,0.001) ...
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Technical Note: Variability of flow discharge in lateral inflow-dominated stream channels
... sentation theory, analytical expressions for the covariance function and evolutionary power spectral density of the random discharge perturbation process are derived to quantify variability in stream flow ...
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Investigation of the ROMP catalysis mechanism of norbornene using methods of density functional.
... O custo computacional para o cálculo de integrais de 1 e 2 elétrons em moléculas com muitos átomos e com metal, como os catalisadores de Grubbs, é muito grande, demandando muito tempo e capacidade computacional. Sendo ...
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Método DFT para produção de tomate em ambiente protegido.
... denominada DFT, sigla do Departamento de Fitotecnia, da UFV, a qual está detalhada no material e ...métodos. DFT é o oposto do sistema mencionado por alguns autores (FONTES et ...Em DFT foram ...
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