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

Author(s): Chalisa Malumgone | Somchai Keawwangchai | Chatthai Kaewtong | Nongnit Morakot | Wandee Rakrai | Banchob Wanno
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

Author(s): Poklonski Nikolai | Vyrko Sergey | Kislyakov Eugene | Hieu Nguyen | Bubel' Oleg | Popov Andrei | Lozovik Yurii | Knizhnik Andrey | Lebedeva Irina | Viet Nguyen
Graphene on ferromagnetic surfaces and its functionalization with water and ammonia

Author(s): Böttcher Stefan | Weser Martin | Dedkov Yuriy | Horn Karsten | Voloshina Elena | Paulus Beate
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
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
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

Author(s): Milan Mladenović | Mirjana Mihailović | Desanka Bogojević | Sanja Matić | Neda Nićiforović | Vladimir Mihailović | Nenad Vuković | Slobodan Sukdolak | Slavica Solujić
First-Principles Investigation of Ag-Doped Gold Nanoclusters

Author(s): Xiao-Dong Zhang | Mei-Li Guo | Di Wu | Pei-Xun Liu | Yuan-Ming Sun | Liang-An Zhang | Yi She | Qing-Fen Liu | Fei-Yue Fan
On the origin of the giant magnetic moment of the Al-Mn quasicrystals

Author(s): Kraposhin V.S. | Bazhanov D.A. | Bocharov P.V.
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
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
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
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
DFT STUDY OF SMALL MOLYBDENUM AGGREGATES

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

Author(s): Janaína V. dos Anjos | Rajendra M. Srivastava | João H. Costa-Silva | Luciana Scotti | Marcus T. Scotti | Almir G. Wanderley | Elisa Soares Leite | Sebastião J. de Melo | Francisco J. B. Mendonça Junior
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
Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities

Author(s): Luciana Scotti | Marcus Tullius Scotti | Edeltrudes de Oliveira Lima | Marcelo Sobral da Silva | Maria do Carmo Alves de Lima | Ivan da Rocha Pitta | Ricardo Olímpio de Moura | Jaismary Gonzaga Batista de Oliveira | Rayssa Marques Duarte da Cruz | Francisco Jaime Bezerra Mendonça
2-(Biphenyl-4-yl)propan-2-ol

Author(s): Eric Modau | David C. Liles | Petrus H. van Rooyen
Study on the electronic structure and the optical performance of YB6 by the first-principles calculations

Author(s): Lihua Xiao | Yuchang Su | Hongyang Chen | Min Jiang | Sainan Liu | Zexing Hu | Ruifeng Liu | Ping Peng | Yuanlong Mu | Diya Zhu
Defect-induced magnetism in undoped wide band gap oxides: Zinc vacancies in ZnO as an example

Author(s): G. Z. Xing | Y. H. Lu | Y. F. Tian | J. B. Yi | C. C. Lim | Y. F. Li | G. P. Li | D. D. Wang | B. Yao | J. Ding | Y. P. Feng | T. Wu
3D QSAR Pharmacophore Modeling, in Silico Screening, and Density Functional Theory (DFT) Approaches for Identification of Human Chymase Inhibitors

Author(s): Mahreen Arooj | Sundarapandian Thangapandian | Shalini John | Swan Hwang | Jong Keun Park | Keun Woo Lee
Structures and reaction rates of the gaseous oxidation of SO2 by an O3−(H2O)0–5 cluster – a density functional theory investigation

Author(s): N. Bork | T. Kurtén | M. B. Enghoff | J. O. P. Pedersen | K. V. Mikkelsen | H. Svensmark
FP-LMTO Investigation of the Structural and Electronic Properties of CuxAg1–xI Alloys

Author(s): Mohammed Ameri | Noureddine Bouzouira | Mohammed Doui-Aici | Rabah Khenata | Abdelkader Yakoubi | Mohammed Maachou
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

Author(s): Victor Ilyasov | Besarion Meshi | Anatoly Ryzhkin | Igor Ershov | Igor Nikiforov | Alexey Ilyasov
First Principle Study of Cubic SrMO3 Perovskites (M = Ti, Zr, Mo, Rh, Ru)

Author(s): Avinash Daga | Smita Sharma | K. S. Sharma
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
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.
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.
Adsorption of chain molecules in pores with crystalline walls: a density functional approach

Author(s): K. Bucior | 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
Changes in the structure of tethered chain molecules as predicted by density functional approach

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

Author(s): Patrice L. Jackson | Henry North | Mariano S. Alexander | Gervas E. Assey | Kenneth R. Scott | Ray J. Butcher
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
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

Author(s): Francois Doré | Bruno Bêche | Nolwenn Huby | F. Artzner | Lionel Camberlein | Etienne Gaviot
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

Author(s): Kan Biao | Ding Jianning | Yuan Ningyi | Wang Junxiong | Chen Zhigang | Chen Xiaoshuang
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

Author(s): Zhipei Yang | Kai Zhang | Fangbin Gong | Shayu Li | Jun Chen | Jin Shi Ma | Lyubov N. Sobenina | Albina I. Mikhaleva | Guoqiang Yang | Boris A. Trofimov
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

Author(s): Ponnusamy Munusamy Anbarasan | Palanivel Senthil Kumar | Kolandan Vasudevan | Raji Govindan | Annamalai Prakasam | Munusamy Geetha
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
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