Theoretical study of the sodium chloraid crystal using density functional theory

Author(s): H. Akbarzadeh | A. Pourghazi | Z. Nourbakhsh

Calculation of electronic structure and density of state for BaTiO3

Author(s): H. Salehi | S. M. Hosseini | N. Shahtahmasebi

Calculation of optical properties and electronic structure of BaTiO3

Author(s): H. Salehi and N Shahtahmasebi and S M Hosseini | N Shahtahmasebi | S M Hosseini

First principles study of CaTiO3 crystal in paraelectric and ferroelectric phases

Author(s): S. H. Hashemi | A. Kompany | S. M. Hosseini

Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties

Author(s): Forte G | La Magna A | Deretzis I | Pucci R

An Orbital-free Molecular Dynamics Study of Static and Dynamic Properties of Liquid Sn

Author(s): Bhuiyan G. M. | González L.E. | González D.J.

The Atomic Structure of Lattice-Mismatched Si/Ge Bulk Heterostructures by Using the Density Functional Theory

Author(s): Dalgic S. | Guler S.

Structural Properties and Phonon dispertion of NACl

Author(s): R. Khoda-Bakhsh | M. Jamiyaty

Study of electronic and Structural Properties of CaS

Author(s): M. Mirfenderski | H. Akbarzadeh | A. Mokhtari

The structure of nematic model of liquid crystal with cylindrical and ellipsoidal molecules confined in between walls

Author(s): M. Moradi | A. Avazpour

Optical properties and electronic structure of ceramics tetragonal PbTiO3 by using full-potential linearized augmented plane wave

Author(s): H Salehi

Electronic structure of PuMGa5 (M = Co, Rh) heavy Fermion compounds

Author(s): A Tavana | M Akhavan

Fluoride Recognition of Amide- and Pyrrole-Based Receptors: A Theoretical Study

Highly Unsaturated Binuclear Butadiene Iron Carbonyls: Quintet Spin States, Perpendicular Structures, Agostic Hydrogen Atoms, and Iron-Iron Multiple Bonds

Author(s): Yi Zeng | Shijian Wang | Hao Feng | Yaoming Xie | R. Bruce King

Binding Graphene Sheets Together Using Silicon: Graphene/Silicon Superlattice

Author(s): Zhang Yong | Tsu Raphael

On the Chemical Origin of the Gap Bowing in (GaAs)1−x Ge2x Alloys: A Combined DFT–QSGW Study

Author(s): Giorgi Giacomo | Van Schilfgaarde Mark | Korkin Anatoli | Yamashita Koichi

Effect of Peierls transition in armchair carbon nanotube on dynamical behaviour of encapsulated fullerene

Theoretical study on the electronic, structural, properties and reactivity of a series of mono-, di-, tri- and tetrachlorothiophenes as well as corresponding radical cation forms as monomers for conducting polymers

Author(s): Shirani IL Beigi Hossein | Jameh-Bozorghi Saeed

Graphene on ferromagnetic surfaces and its functionalization with water and ammonia

Tuning the electronic properties of boron nitride nanotube by mechanical uni-axial deformation: a DFT study

Author(s): Ju Shin-Pon | Wang Yao-Chun | Lien Ting-Wei

Quantum size correction to the work function and the centroid of excess charge in positively ionized simple metal clusters

Author(s): M. Payami

Electron-phonon interaction in high temperature superconductors

Author(s): H. Khosroabadi | A. Tavana | B. Mossalla | M. Akhavan

An ab initio study of hydrotreating of thiirene and thiirane on MoS3H3+ catalytic site

Author(s): J.B. Mensah | M. Gelize | Y.G.S. Atohoun | C. Pouchan

Molecular mechanism of base pairing infidelity during DNA duplication upon one-electron oxidation

Author(s): Jóhannes Reynisson

First principles studies of SnO at different structures

Author(s): İ. Erdem | H. Hüseyin Kart | T. Cagin

Structural and mechanical properties of ZnTe in the zincblende phase

Author(s): C. Soykan | S. Ozdemir Kart | T. Cagın

The comparison of structure and property of AZT conformers and its analogue CS-87 using density functional theory calculations: a study of anti-aids

Author(s): M. Monajjemi | A. Abedi | H. Passdar

Density functional theory (DFT) calculations of conformational energies and interconversion pathways in 1,2,7-thiadiazepane

Author(s): MINA HAGHDADI | NAHID FAROKHI

First-principles Study of Electronic and Optical Property of Cr-doped and Mn-doped Anatase TiO2

Author(s): WANG Wei-hua | FENG Qing

Analysis of 2-deoxy-D-ribofuranose molecule conformational capacity with the quantum-mechanical density functional method

Author(s): Nikolaienko T. Yu. | Bulavin L. A. | Hovorun D. M.

Improving the Accuracy of Density Functional Theory (DFT) Calculation for Homolysis Bond Dissociation Energies of Y-NO Bond: Generalized Regression Neural Network Based on Grey Relational Analysis and Principal Component Analysis

Theoretical investigations on the geometric and electronic structures of polyacetylene molecule under the influence of external electric field

A Comment on Nadytko et al., “Amines in the Earth’s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters”. Entropy 2011, 13, 554–569

Author(s): Theo Kurtén

Two-Photon Polarization Dependent Spectroscopy in Chirality: A Novel Experimental-Theoretical Approach to Study Optically Active Systems

Author(s): Florencio E. Hernández | Antonio Rizzo

DNA Bases as Molecular Electronic Devices

Author(s): Deep Kamal Kaur Randhawa | Lalit M. Bharadwaj | Inderpreet Kaur | M.L. Singh

In Vitro Antioxidant Activity of Selected 4-Hydroxy-chromene-2-one Derivatives—SAR, QSAR and DFT Studies

First-Principles Investigation of Ag-Doped Gold Nanoclusters

Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory

Author(s): Shimojo F. | Ohmura S. | Nakano A. | Kalia R. K. | Vashishta P.

On the origin of the giant magnetic moment of the Al-Mn quasicrystals

Author(s): Kraposhin V.S. | Bazhanov D.A. | Bocharov P.V.

Pressure and surface tension of soild-liquid interface using Tarazona density functional theory

Author(s): M. M. | M. K.

Hyperfine field on Fe, Rh, Cd and Sn nucleus probes in chromium host

Author(s): S. Sirousi | N. Ghaderi | S. J. Hashemifar | H. Akbarzadeh

Hyperfine interactions in USb2 crystal

Author(s): A. Fathi | S. Asadabadi | M. Goshtasbi Rad

Study of PrBa2Cu3O7 singularity by density functional theory

Author(s): V Ghanbarian | M R Mohamadizadeh

The puzzling Hg family revisited: a comprehensive study based on density functional theory

Author(s): C. Ambrosch-Draxl | E. Ya Sherman

First principle study of Pb/Si(111) interface

Author(s): M. Rafiee | S. Jalali Asadabadi

Ab initio study of solid CeIn3 at high pressures

Author(s): M. Ilkhani | M. R. Abolhasani | S. Jalali Asadabadi

Ab inito calculations of Hubbard parameters for NiO and Gd crystals

Author(s): A. R Faghihi and S Jalali Asadabadi | S Jalali Asadabadi

Electronic structure of PrBa2Cu3O7 within LSDA+U: Different self-consistent solutions

Author(s): M R Mohammadizadeh | V Ghanbarian

Band structure of fcc-C60 solid state crystal study

Author(s): S Javanbakht | S Jalali Asadabadi

Study of some electronics properties of new superconductor Sr2VO3FeAs in ground state

Author(s): M Majidiyan | M Jami | J Baedi | M Hosseini | A Boroughani

Ab-initio calculations of pressure effect on electronic and magnetic structure of ferromagnetic-superconductor RuSr2GdCu2O8

Author(s): S Fallahi | M Akhavan

C atom endohedral doping effect on the bond lengths in the crystal structure of fcc-C60

Author(s): S Javanbakht | S Jalali Asadabadi

Conformational Analysis in Solution of a Chiral Bisoxazoline Molecule: Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Study

Author(s): A. Aamouche | P. J. Stephens

Spectroscopic investigation and density functional theory calculations of mercaptobenzothiazole and mercaptobenzimidazole ligands and their rhenium complexes

Author(s): Noura AlHokbany | Ibrahim AlJammaz

A DFT study for the structures and electronic spectra of 2,3-dihydropyridine-4-ones

Author(s): Bahjat Ali Saeed | Rita Sabah Elias

Vacancy Defect Reconstruction and its Effect on Electron Transport in Si-C Nanotubes

Author(s): S. Choudhary | S. Qureshi

N、Al、P替位掺杂对Si在石墨烯上吸附的影响 Effect of Si Adsorption on Graphene Doped with N, Al and P

Author(s): 胡功臣 | 李艳慧 | 徐庆强 | 柯三黄

理想空气的配分函数研究 Study on the Partition Function of the Ideal Air

Author(s): 黄雪芬 | 薛永飞 | 涂运冲 | 吴克启

Aplisulfamines, New Sulfoxide-Containing Metabolites from an Aplidium Tunicate: Absolute Stereochemistry at Chiral Sulfur and Carbon Atoms Assigned Through an Original Combination of Spectroscopic and Computational Methods

DFT STUDY OF SMALL MOLYBDENUM AGGREGATES

Author(s): Samanta M. Carrión | Reinaldo Pis Diez | Alicia H. Jubert

DENSITY FUNCTIONAL THEORY APPLIED TO THE STUDY OF THE ADSORPTION AND DISSOCIATION OF MOLECULAR HYDROGEN ON SMALL MOLYBDENUM CLUSTERS

Author(s): Samanta M. Carrión | Reinaldo Pis Diez | Alicia H. Jubert

First-principles calculation of the band gap of AlxGa1¡-xN and InxGa1¡-xN

Author(s): Roberto N ez Gonz lez | Armando Reyes Serrato | Alvaro Posada Amarillas | Donald H. Galv n

Comparative Computational Studies of 3,4-Dihydro-2,6-diaryl-4-oxo-pyrimidine-5-carbonitrile Derivatives as Potential Antinociceptive Agents

Theoretical study of the structural stability for fcc-CHx phases using density functional theory

Author(s): M Dadsetani | H Nejatipour

Topological description of the half-metallic transition of MnAs

Author(s): SH Khosravizadeh | SJ Hashemifar | H Akbarzadeh

Ditopic Binding of Alkali Halide Ions to Trimethylboroxine

Author(s): Kyung Hwan Jeong | Seung Koo Shin

The Metal Cation Chelating Capacity of Astaxanthin. Does This Have Any Influence on Antiradical Activity?

Author(s): Elizabeth Hernández-Marin | Andrés Barbosa | Ana Martínez

Chemical Reaction of Soybean Flavonoids with DNA: A Computational Study Using the Implicit Solvent Model

Author(s): Hassan H. Abdallah | Janez Mavri | Matej Repič | Vannajan Sanghiran Lee | Habibah A. Wahab

Towards to Extraction of Nanodispersed Noble Metals From Natural Black Graphite Shales

Author(s): Victor G. Zavodinsky | Alexander I. Khanchuk | Elena A. Mikhailenko

FLUORINATION OF POLYFORMALDEHYDE: STRUCTURAL PATTERN RECOGNITION STUDY USING FIRST-PRINCIPLES

Author(s): SREEPAD H.R. AND RAMEGOWDA M.

STRUCTURAL PATTERN RECOGNITION IN MOLECULES

Author(s): SREEPAD H.R.

On the Electrophilic Character of Molecules Through Its Relation with Electronegativity and Chemical Hardness

Author(s): Nazmul Islam | Dulal C. Ghosh

Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities

Effect of Potential Range in Pressure-Temperature Behavior in Isotropic-Nematic Transition of 4-4´-Bis(Ethyloxy)Azoxybenzene (P-Azoxyphenetole, Pap), 4-Pentyl-4´-Cyanobiphenyl (5cb), P-Methoxybenzydidene-P-N-Butylaniline (Mbba) and P–Ethoxybenzylidene–P–N-Butylaniline (Ebba)

Author(s): García-Sánchez E. | Cervantes-Viramontes J.M

2-(Biphenyl-4-yl)propan-2-ol

Author(s): Eric Modau | David C. Liles | Petrus H. van Rooyen

Half-metallicity of wurtzite NiO and w-NiO/ZnO (0001) interface: First principles simulation

Author(s): Zhongping Chen | Ling Miao | Xiangshui Miao

Study on the electronic structure and the optical performance of YB6 by the first-principles calculations

Modulation of capillary condensation by trace component

Author(s): Shiqi Zhou

Defect-induced magnetism in undoped wide band gap oxides: Zinc vacancies in ZnO as an example

Liquid theory with high accuracy and broad applicability: Coupling parameter series expansion and non hard sphere perturbation strategy

Author(s): Shiqi Zhou

Full correspondence between asymmetric filling of slits and first-order phase transition lines

Author(s): Leszek Szybisz | Salvador A. Sartarelli

First principles calculation of ac conductance for Al-BDT-Al and Al-Cn-Al systems

Author(s): Jia-Ning Zhuang | Lei Zhang | Jian Wang

On the contact values of the density profiles in an electric double layer using density functional theory

Author(s): L.B. Bhuiyan | D. Henderson | S. Sokołowski

Analysis of the Textural Characteristics and Pore Size Distribution of a Commercial Zeolite using Various Adsorption Models

Author(s): Muhammad Afiq Aizuddin Musa | Chun-Yang Yin | Robert Mikhail Savory

3D QSAR Pharmacophore Modeling, in Silico Screening, and Density Functional Theory (DFT) Approaches for Identification of Human Chymase Inhibitors

Structures and reaction rates of the gaseous oxidation of SO2 by an O3−(H2O)0–5 cluster – a density functional theory investigation

FP-LMTO Investigation of the Structural and Electronic Properties of CuxAg1–xI Alloys

Structural and Electronic Properties of Bixo3 (X = Mn, Fe, Cr)

Author(s): Djillali Bensaid | Nour-Eddine Benkhettou | Ali Kourdassi

Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes

Author(s): Shahriare Ghammamy | Kheyrollah Mehrani | Somayyeh Rostamzadehmansor | Hajar Sahebalzamani

Structure and Bonding of Nanolayered Ternary Phosphides

Author(s): Abdelkader Yakoubi | Hanane Mebtouche | Mohamed Ameri | Bachir Bouhafs

Materials for Spintronics: Magnetic and Transport Properties of Ultrathin (Monolayer Graphene)/MnO(001) and MnO(001) Films

First Principle Study of Cubic SrMO3 Perovskites (M = Ti, Zr, Mo, Rh, Ru)

Author(s): Avinash Daga | Smita Sharma | K. S. Sharma

Electronic and Structural Properties of Li3AlP2 and Li3AlAs2 from First Principles

Author(s): Mehrdad Dadsetani | Shirin Namjoo

First Principles Studies on the Electronic Structure and Band Structure of Paraelectric SrTiO3 by Different Approximations

Author(s): H. Salehi

The Density Functional Study on Lonic Liquid 1-Ethyl-3-Methyl Imodazolium Tetrafluoroborate

Author(s): DAI Peng-fei | HE Guo-tian | GU Ming-xin | JIANG He-lun

Determining factors of thermoelectric properties of semiconductor nanowires

Author(s): Demchenko Denis | Heinz Peter | Lee Byounghak

From covalent bonding to coalescence of metallic nanorods

Author(s): Lee Soohwan | Huang Hanchen

The Beneficial Effect of Hydrogen on CO Oxidation over Au Catalysts. A Computational Study

Author(s): Akhtar Hussain | Jose Gracia | J. W. Niemantsverdriet | B. E. Nieuwenhuys

The Crystal and Molecular Structure of (2Z)-2-[3-(4-Methoxybenzoyl)-4,4-dimethyl-1,2-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone

Author(s): Anna Petrov | Roderick C. Jones | Douglas G. Vaughan | Alan J. Lough | Robert A. Gossage

Molecular Structures and Vibrational Spectra of Roesky’s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory

Author(s): L. Rhyman | P. Ramasami

The Role of Temperature on Morphological Properties of Gallium Nanowires: A Kinetic Monte Carlo Study

Author(s): Darwin B. Putungan | Mavin A. Albao

A Comparative Study of Optical Anisotropies of BC3 and B3C Systems by Density Functional Theory

Author(s): Debnarayan Jana | Li-Chyong Chen | Chun Wei Chen | Kuei-Hsien Chen

Reología y caracterización de suspensiones diluidas de materiales poliméricos

Author(s): García Salinas, M. J. | de las Nieves, F. J.

Actinide collisions for QED and superheavy elements with the time-dependent Hartree-Fock theory and the Balian-Vénéroni variational principle

Author(s): Simenel Cédric | Golabek Cédric | Kedziora David J.

Modeling of the Chemico-Physical Process of Protonation of Molecules Entailing Some Quantum Chemical Descriptors

Author(s): Sandip K. Rajak | Nazmul Islam | Dulal C. Ghosh

THEORETICAL STUDY OF SULFUR INTERACTIONS ON CeO2(111) AND Rh-CeO2(111) SURFACES

Author(s): Juan E. Russmann | Alfredo Juan | Gloria González | Beatriz Irigoyen

Determinación de la estructura molecular de geles mediante cálculos computacionales

Author(s): Díaz-Díez, M. A. | Macías-García, A. | Silvero, G. | Gordillo, R. | Caruso, R.

Fotoluminiscencia del PbTiO3 en estado amorfo analizada por métodos ab-initio periódicos

Author(s): de Lazaro, S. R. | Leite, E. R. | Longo, E. | Beltrán, A.

Diseño de nuevos materiales fotovoltaicos de banda intermedia

Author(s): Tablero, C. | Wahnón, P. | Palacios, P. | Fernández, J. J.

Entropic solvation force between surfaces modified by grafted chains: a density functional approach

Author(s): O. Pizio | S. Sokołowski

Adsorption of chain molecules in pores with crystalline walls: a density functional approach

Author(s): K. Bucior | A. Patrykiejew | S. Sokołowski | O. Pizio

The liquid-vapor interface of the restricted primitive model of ionic fluids from a density functional approach

Author(s): A. Patrykiejew | S. Sokołowski | O. Pizio

Effect of pressure on the electronic structure of hcp Titanium

Author(s): M. Jafari | A. Jahandoost | M. Vaezzadeh | N. Zarifi

Adsorption of hard spheres: structure and effective density according to the potential distribution theorem

Author(s): L.L. Lee | G. Pellicane

Changes in the structure of tethered chain molecules as predicted by density functional approach

Author(s): M. Borówko | A. Patrykiejew | O. Pizio | S. Sokołowski

Theoretical Study on the Self, Water-assisted and Au-to-assisted Dimer Proton Transfer Reaction in the N-Hydroxy-Methylen-Formamide

Author(s): Rezika Larabi | Yamina Belmiloud | Meziane Brahimi

Crystal Structure and Density Functional Theory Study on Structural Properties and Energies of a Isonicotinohydrazide Compound

Author(s): Hajar Sahebalzamani | Nina Khaligh | Shahriar Ghammamy | Farshid Salimi | Kheyrollah Mehrani

3-(4-Chlorobenzenesulfonamido)-5-methylcyclohex-2-en-1-one

New progress in community assembly: community phylogenetic structure combining evolution and ecology

Author(s): Hongyu Niu | Zhengfeng Wang | Juyu Lian | Wanhui Ye | Hao Shen

Density Functional Theory of Ca2+ and Troponin C (TnC)

Author(s): Mahmoud Raouf | Leila Mahdavian

Investigation of the Atypical Glass Transition and Recrystallization Behavior of Amorphous Prazosin Salts

Author(s): Lokesh Kumar | Dharmesh Popat | Arvind K. Bansal

Theory-Guided Design of Organic Electro-Optic Materials and Devices

Author(s): Larry Dalton | Stephanie Benight

Investigation of the Optical Properties of CdBr2

Author(s): Hamdollah Salehi | Nastaran Asareh

Silica Nano-Networks as Stretches on Segmented SU8 Rods for Sub-Wavelength Photonics

Structural and electronic properties of Eu- and Pd-doped ZnO

Author(s): Assadi Mohammad | Zhang Yuebin | Zheng Rong-Kun | Ringer Simon | Li Sean

Transverse electric field–induced deformation of armchair single-walled carbon nanotube

First-Principles Study of the Band Gap Structure of Oxygen-Passivated Silicon Nanonets

Author(s): Lin Linhan | Li DeXing | Feng Jiayou

Effect of Radial and Axial Deformation on Electron Transport Properties in a Semiconducting Si-C Nanotube

Author(s): S. Choudhary | S. Qureshi

Intrahydrogen Bonding and Transition States Between Enol and Enethiol Tautomers in β-Thioxoketones

Author(s): Bahjat A. Saeed | Rita S. Elias | Ebraheem A. Musad

New oxorhenium (V) complex with an imidazol [NN] /hydantoin [SN] mixed ligand system, and radiochemical behavior of its oxotechnetium (V) complex analog

Author(s): N. S. Al-Hokbany | R. M. Mahfouz | I. J. Al-Jammaz

Theoretical Study of Kaolinite Structure; Energy Minimization and Crystal Properties

Author(s): Mohamed Salah Karmous

Structural and Spin Polarization Effects of Cr, Fe and Ti Elements on Electronical Properties of α –Al2O3 by First Principle Calculations

Author(s): Hossein Asghar Rahnamaye Alibad | Shaban Reza Ghorbani

Predicting the UV–vis spectra of oxazine dyes

Author(s): Scott Fleming | Andrew Mills | Tell Tuttle

A new fluorescent chemosensor for fluoride anion based on a pyrrole–isoxazole derivative

Theoretical study of the intramolecular proton transfer and calculation of the nucleus independent chemical shift in juglone and some of its derivatives

Author(s): ESMAIL VESSALLY | EHSAN FEREYDUNI | MAHDI KAMAEE | SHAHRAM MORADI

Theoretical and experimental studies on 2-(2-methyl-5-nitro-1-imidazolyl)ethanol

Author(s): Sirukarumbur Panduranga Vijaya Chamundeeswari | Emmanuel Rajan James Jebaseelan Samuel | Namadevan Sundaraganesan

Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations

Ferromagnetism in Nitrogen Doped Magnesium Oxide: a First Principle Study

Author(s): V. Sharma | J.E. Lowther

Electronic Structure and Magnetic Properties of Cobalt Doped Zinc Oxide

Author(s): A. Rathor | V. Sharma | E. Chaturvedi | G. Sharma | O.U. Okeke

Structural Characterization of Poly-L-lactic Acid (PLLA) and Poly(glycolic acid)(PGA) Oligomers

Author(s): Tommaso Casalini | Filippo Rossi | Marco Santoro | Giuseppe Perale

Save time & money - Smart Internet Solutions

Tango Rapperswil

Search results as RSS

You can subscribe to the search results RSS in order to be informed if something new is published on the subjects you are interested in.

Search Articles for "density functional theory"

Tango Rapperswil

Search results as RSS

My list

You may be interested in: