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Density functional theory

Tìm thấy 16+ kết quả cho từ khóa "Density functional theory"

Nature of second-order nonlinear optical response in phthalocyanine derivatives: a density functional theory study

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In the present study, density functional theory (DFT), 12 time-dependent density functional theory (TD- DFT), 13 and coupled perturbed density functional theory (CP-DFT) 14,15 were used to investigate the linear and nonlinear optical properties of Pc/Por and their derivatives.

DFT (density functional theory) studies on cycloisomerization of 15–membered triazatriacetylenic macrocycle

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DFT (density functional theory) studies on cycloisomerization of 15–membered triazatriacetylenic macrocycle. Cycloisomerization of 15–membered triacetylenic azamacrocycle 1 is one of the interesting and powerful cascade reactions to synthesize tetracyclic fused rings in a one-pot reaction.

Summary of Chemical PhD Thesis: Theoretical study of CO2 hydrogenation over Ni5, Ni5/MgO, Ni5/AC catalysts using density functional theory

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“Theoretical study of CO 2 hydrogenation over Ni 5 , Ni 5 /MgO, Ni 5 /AC catalysts using density functional theory”.. Catalysts: Ni 5 , Ni 5 /MgO, Ni 5 /AC.. The adsorption of H 2 on Ni 5 is dissociated. CO 2 hydrogenation reaction on Ni 5 catalyst 3.2.1. Adsorption of CO 2 and H 2 on Ni 5 - Adsorption of H 2 on Ni 5 : In the most stable adsorption configurations, H 2 is dissociated into H, E ads =−243,9kJ.mol −1 . Adsorption of CO 2 on Ni 5.

Comparative density functional study of antioxidative activity of the hydroxybenzoic acids and their anions

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Comparative density functional study of antioxidative activity of the hydroxybenzoic acids and their anions. Abstract: Hydroxybenzoic acids (HBAs) and their anions play an important role in the food and pharmaceutical industries because of their antioxidant activity. In this study, we examined the mechanisms of the free radical scavenging action of HBAs and their anions using density functional theory (DFT) methods.

Design, synthesis, and spasmolytic activity of thiophene-based derivatives via Suzuki cross-coupling reaction of 5-bromothiophene-2-carboxylic acid: Their structural and computational studies

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All of the compounds were also studied for their structural and electronic properties by density functional theory (DFT) calculations.. Through detailed insight into frontier molecular orbitals of the compounds and their different reactivity descriptors, it was found that the compounds 10c and 5c are the most reactive, while 10a is the most stable in the series. We also studied the structural and electronic properties of the synthesized derivatives using density functional theory (DFT).

Electronic structure and thermoelectric properties of Bi2Se3 under oxygen substitution

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In this report, we employ density functional theory in local density approximation to study the effect of O substitution on the electronic structure and the thermoelectric property of the Bi2Se3 semiconductor. To explore the thermoelectric property, we utilize the solution of the semi-classical Boltzmann equation to perform the calculation of the thermoelectric coefficients, namely the Seebeck coefficient S, the electrical conductivity σ and the power factor, S2σ.

Nghiên cứu tính chất điện tử của một số Perovskite từ tính pha tạp đất hiếm

01050001878.pdf

repository.vnu.edu.vn

DANH MỤC KÍ HIỆU VÀ CÁC CHỮ VIẾT TẮT SE (Super Exchange Interaction) Tương tác siêu trao đổi DE ( Double Exchange Interaction) Tương tác trao đổi kép DOS (Density of states) Mật độ trạng thái. DFT ( Density Functional Theory) Lý thuyết Phiếm hàm mật độ. LDA (Local Density Approximation) Phiếm hàm gần đúng mật độ địa phương.

Handbook of Micro and Nano Tribology P3

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The second piece of information given is the total energy in terms of the electron density, as obtained from density functional theory. (3.8) where E ke is the kinetic energy contribution to the energy, E es is the electrostatic contribution, E xc is the exchange correlation contribution, and the brackets indicate that the energy is a functional of the density.. Thus, the energy is an extremum of the correct density.

Sổ tay ma sát và Nano P3

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The second piece of information given is the total energy in terms of the electron density, as obtained from density functional theory. (3.8) where E ke is the kinetic energy contribution to the energy, E es is the electrostatic contribution, E xc is the exchange correlation contribution, and the brackets indicate that the energy is a functional of the density.. Thus, the energy is an extremum of the correct density.

Theoretical prediction of the structural and electronic properties of a single layer graphene-like two-dimensional janus Janus GaInSTe

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In the present work, all density functional theory (DFT) calculations are performed in the Quantum Espresso package [14]. The crystal structure of Janus GaInSTe monolayer is depicted in Figure 1, which contains four sublayers that stacked in the sequence S−Ga−In−Te.

Nghiên cứu mô hình hóa và mô phỏng cấu trúc nano xốp ZnO

277313.pdf

dlib.hust.edu.vn

WZ: Wurtzite ZB: Zincblende 0D: 0 dimension 1D: 1 dimention 2D: 2 dimension 3D: 3 dimension HW: Half Wall SW: Single Wall 1.5W: 1.5 Wall DW: Double Wall 2.5W: 2.5 Wall TW: Triple Wall 3.5W: 3.5 Wall QW: Quadruple Wall CMS: Computational Materials Science MD: Molecular Dynamics DFT: Density Functional Theory TB: Tight-Binding DFTB: Density Functional based Tight-Binding SCF: Self- Sonsistent Field SCC-DFTB: Self Consistent Charge Density Functional based Tight-Binding TDDFTB: Time Dependent Density

Schiff base of isoniazid and ketoprofen: synthesis, X-ray crystallographic, spectroscopic, antioxidant, and computational studies

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Key words: Isoniazid and ketoprofen Schiff base, X-ray diffraction, density functional theory studies, molecular docking, free radical scavenging activity. 1 − 3 Furthermore, oxidation reaction results in degradation of the drugs, reducing their shelf life as well as their concentration in blood..

Polymer-wrapped reduced graphene oxide/nickel cobalt ferrite nanocomposites as tertiary hybrid supercapacitors: insights from experiment and simulation

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The enhancement in the specific capacitance of the PGNC nanocomposite is further validated through fi rst-principles density functional theory calculations, which predict an increment in the density of states at the Fermi level of the GNC and CNC nanocomposites compared to the isolated Ni 0.5 Co 0.5 Fe 2 O 4 material.

Nanoparticle Synthesis

www.vatly.edu.vn

Time-Dependent Density Functional Theory Examination of the Effects of Ligand Adsorption. As a consequence, Au 2 o has been used as a model of the Au(l 11) surface for surface- enhanced Raman scattering calculations (4).. The structures of the species studied were determined at the density functional (DFT) level of theory using the gradient-corrected Becke-Perdew (BP86) exchange-correlation functional (7,8)..

Ảnh hưởng của thành phần vật liệu PZT đến hệ số kỳ dị ứng suất trong cặp vật liệu ghép đôi PZT/Si

000000296357-tt.pdf

dlib.hust.edu.vn

Chương 2 trình bày lý thuyết tổng quan về lý thuyết phiếm hàm mật độ (Density Functional Theory-DFT là cơ sở lý thuyết của phương pháp mô phỏng số Ab initio) được sử dụng để xác định các thông số của vật liệu sắt điện PbZrxTiyO3. Chương 3 nêu lên việc áp dụng phương pháp DFT trong các vấn đề của vật liệu và việc chuyển một bài toán ở cấp độ vĩ mô về bài toán có thể giải quyết được với DFT.

The atomic and electronic structure of Hf0.5Zr0.5O2 and Hf0.5Zr0.5O2:La films

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The oxygen vacancy concentrations in the bombarded films were evaluated from the comparison of experimental valence band photoelectron spectra with the theoretical ones calculated using the density functional theory.. The ferroelectric properties of hafnia based mate- rials are usually explained by the noncentrosymmetric (polar) orthorhombic phase (Pca21) stabilization that allows the sponta- neous polarization of the oxide (ferroelectric effect) [4 e 6].

Density functional theory-supported studies of structural and electronic properties of substituted-phenol derivatives synthesized by efficient O- or C-arylation via Chan–Lam or Suzuki cross-coupling reactions

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Density functional theory calculations provided insight into the structural and electronic properties of the synthesized compounds.

Density Functional Theory - Perdew.J.P 2003

www.vatly.edu.vn

The crucial step is the handling of the functional (2.125) in the OPM procedure. 2.21 which shows the 2-particle density of the He ground-state.

Density functional study of the structure and water adsorption activity of an Al30O30 star-shaped alumina nanocage

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Density functional study of the structure and water adsorption activity of an Al 30 O 30 star-shaped alumina nanocage. Abstract: Molecular and electronic structures of a novel Al 30 O 30 star-shaped alumina nanocage (SANC) were studied using the recently developed CAM-B3LYP density functional method.

Nghiên cứu tính chất điên tử của oxit TiO 2 sử dụng phương pháp phiếm hàm mật độ DFT

01050001222.pdf

repository.vnu.edu.vn

Recio Quantum-mechanical analysis of the equation of state of anatase TiO2", Phys. quasi-particle-corrected density-functional theory calculations", Phys. Density-functional approximation for the correlation-energy of the inhomogenous electron gas", Phys. Self-interaction correction to density- functional approximations for many-electron systems", Phys. Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation", Phys.