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Polyanionic Hexagons: X6n– (X = Si, Ge)

Author(s): Masae Takahashi
Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics

Author(s): Zdeněk Slanina | Filip Uhlík | Shyi-Long Lee | Ludwik Adamowicz | Shigeru Nagase
3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Author(s): Jerry P. Jasinski | Ray J. Butcher | Q. N. M. Hakim Al-Arique | H. S. Yathirajan | B. Narayana
Chiroptical Properties of Amino Acids: A Density Functional Theory Study

Author(s): Martine Adrian-Scotto | Serge Antonczak | Jan Hendrik Bredehöft | Søren V. Hoffmann | Uwe J. Meierhenrich
Interactions between DNA purinic bases and amodiaquine: A theoretical approach

Author(s): Valdemar Lacerda Júnior | José Maria Pires | Adilson Beatriz | Maria Lara Palmeira de Macedo Arguelho
Theoretical study of electron affinities for selected diatomic molecules

Author(s): Tomasz Wroblewski | Krzysztof Hubisz | Jozef Antonowicz
Effects of Bentonite on p-Methoxybenzyl Acetate: A Theoretical Model for Oligomerization via an Electrophilic-Substitution Mechanism

Author(s): Manuel Salmón | Rene Miranda | Ines Nicolás-Vázquez | Yolanda Marina Vargas-Rodriguez | Julian Cruz-Borbolla | María Isabel Medrano | José Antonio Morales-Serna
Synthesis and Ab Initio/DFT Studies on 2-(4-methoxyphenyl)benzo[d]thiazole

Author(s): Hakan Arslan | Öztekin Algül
4-Chloro-2-[(E)-(4-nitrophenyl)diazenyl]phenol

Author(s): Leonid A. Aslanov | Ksenia A. Paseshnichenko | Alexandr V. Yatsenko
(E)-3-[(3-Bromophenyl)iminomethyl]benzene-1,2-diol: a combined X-ray and computational structural study

Author(s): Zeynep Keleşoğlu | Orhan Büyükgüngör | Çiğdem Albayrak | Mustafa Odabaşoğlu
DINITROGEN ACTIVATION BY DIRUTHENIUM COFACIAL DIPORPHYRIN COMPLEX. DFT STUDY

Author(s): Natalya N. Gorinchoy | Iolanta I. Balan | I.Y. Ogurtsov
Correlation between asymmetric profiles in slits and standard prewetting lines

Author(s): Salvador A. Sartarelli | Leszek Szybisz
Effects of Mn Substitution on Magnetic and Electronic Properties of eta-SiC Semiconductor

Author(s): Morteza Izadifard | Mohammad Ebrahim Ghazi | Samira Hosaini
Effect of side chain length on the stability and structural properties of 3-(2’,5’-dialkoxy-phenyl)thiophenes: a theoretical study

Author(s): Taye Beyene Demissie | Shimelis Admassie | Ahmed M. Mohammed | Wendimagegn Mammo
Electronic and magnetic properties of SnO2/CrO2 thin superlattices

Author(s): Borges Pablo | Scolfaro Luísa | Leite Alves Horácio | da Silva Eronides | Assali Lucy
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
Stability and aromaticity of nH2@B12N12 (n=1–12) clusters

Author(s): Santanab Giri | Arindam Chakraborty | Pratim K. Chattaraj
Density Functional Studies of the Dipole Polarizabilities of Substituted Stilbene, Azoarene and Related Push-Pull Molecules

Author(s): Alan Hinchliffe | Beatrice Nikolaidi | Humberto J. Soscún Machado
Structural Stability and Vibrational Analyses of Haloselenonyl Azides, XSeO2-NNN, where X is F, Cl, Br

Author(s): Wolfgang Förِner | Hassan M. Badawi | Zaki S. Seddigi
Preparation, GIAO NMR Calculations and Acidic Properties of Some Novel 4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives with Their Antioxidant Activities

Author(s): Haydar Yüksek | Muzaffer Alkan | Ismail Cakmak | Zafer Ocak | Şule Bahçeci | Mustafa Calapoğlu | Mahfuz Elmastaş | Ali Kolomuç | Havva Aksu
Density Functional Studies of Molecular Polarizabilities. 10. Fulvenes and Fulvalenes

Author(s): Alan Hinchliffe | Humberto J. Soscún Machado
Molecular Speciation Effect on Docking and Drug Design. A Computational Study for Mangiferin, a Carbohydrate-Polyphenol Bioconjugate as a Test Case

Author(s): Alberto Rojas Hernández | Arturo Rojo Domínguez | Berenice Gómez Zaleta | Felipe Aparicio | Gerardo Pérez Hernández | Hiram I. Beltrán
A TD-DFT Study on the Photo-Physicochemical Properties of Chrysophanol from Rheum

Author(s): Xue Zhao | Zebao Zheng | Shuai Feng | Zhiqiang Shi | Dezhan Chen
Mechanical and electronical properties of ZnS under pressure

Author(s): M. Bilge | S. Özdemir Kart | H.H. Kart | T. Cagin
1-(2-Methyl-5-nitrophenyl)guanidinium picrate

Author(s): Jerry P. Jasinski | Ray J. Butcher | M. T. Swamy | H. S. Yathirajan | A. R. Ramesha
Synthesis and Characterization of Organic Dyes Containing Various Donors and Acceptors

Author(s): Tzi-Yi Wu | Ming-Hsiu Tsao | Fu-Lin Chen | Shyh-Gang Su | Cheng-Wen Chang | Hong-Paul Wang | Yuan-Chung Lin | Wen-Chung Ou-Yang | I-Wen Sun
Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one

Author(s): Chacko Yohannan Panicker | Hema Tresa Varghese | Kalappat RamanAmbujakshan Ambujakshan | Samuel Mathew | Subarna Ganguli | Ashis Kumar Nanda | Christian Van Alsenoy | Sheena Mary Yohannan
The Variety of Carbon-Metal Bonds inside Cu-ZSM-5 Zeolites: A Density Functional Theory Study

Author(s): Takashi Yumura | Saki Hasegawa | Atsushi Itadani | Hisayoshi Kobayashi | Yasushige Kuroda
Nanoscale “Quantum” Islands on Metal Substrates: Microscopy Studies and Electronic Structure Analyses

Author(s): Yong Han | Bariş Ünal | Dapeng Jing | Patricia A. Thiel | James W. Evans | Da-Jiang Liu
Fluorescence and FTIR Spectra Analysis of Trans-A2B2-Substituted Di- and Tetra-Phenyl Porphyrins

Author(s): Pınar Şen | Catherine Hirel | Chantal Andraud | Christophe Aronica | Yann Bretonnière | Abdelsalam Mohammed | Hans Ågren | Boris Minaev | Valentina Minaeva | Gleb Baryshnikov | Hung-Hsun Lee | Julien Duboisset | Mikael Lindgren
Excitation and ionization energies of substituted anilines calculated with density functional theory

Author(s): Yuji Takahata | Alberto dos S. Marques | Luiza G. Pereira
RAMAN AND SURFACE ENHANCED RAMAN SPECTRA OF 7-HYDROXYFLAVONE AND 3’,4’-DIHYDROXYFLAVONE

Author(s): Maria Vega Cañamares | John R. Lombardi | Marco Leona
Optimization of Carbon Nanotubes for Nitrogen Gas Adsorption

Author(s): Fereydoun Ashrafi | A.S. Ghasemi; S.A. Babanejad and M. Rahimof
Syntheses and properties of thienyl-substituted dithienophenazines

Author(s): Annemarie Meyer | Eva Sigmund | Friedhelm Luppertz | Gregor Schnakenburg | Immanuel Gadaczek | Thomas Bredow | Stefan-S. Jester | Sigurd Höger
Theoretical Studies of Homogeneous Catalysts Mimicking Nitrogenase

Author(s): Jacopo Sgrignani | Duvan Franco | Alessandra Magistrato
The DFT Study of Amide Reduction by Borane and Alane: Structural Stability and Reaction Mechanisms

Author(s): Sirikorn Chasvised | Wandee Rakrai | Nongnit Morakot | Banchob Wanno
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
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
Quantum Mechanics Calculations, Basicity and Crystal Structure: The Route to Transition Metal Complexes of Azahelicenes

Author(s): Tullio Caronna | Franca Castiglione | Antonino Famulari | Francesca Fontana | Luciana Malpezzi | Andrea Mele | Daniele Mendola | Isabella Natali Sora
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
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
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
A first principles density functional investigation of ligand-protected eight atom gold nanoclusters

Author(s): Jaita Paul | Swarnakamal Mukherjee | Tanusri Saha-Dasgupta
Gallium interstitial contributions to diffusion in gallium arsenide

Author(s): Joseph T. Schick | Caroline G. Morgan
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
Electron Momentum Density and X-ray Structure Factors of Fcc-Copper

Author(s): Neha Munjal | Pooja Bhambhani | Vimal Vyas | Parvez Ahmad Alvi | Ghanshyam Sharma | Bal Krishna Sharma
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
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
Phase diagram of dilute cosmic matter

Author(s): Iwata Yoritaka
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.
Adsorption of chain molecules in pores with crystalline walls: a density functional approach

Author(s): K. Bucior | A. Patrykiejew | S. Sokołowski | O. Pizio
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
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
Density Functional Modelling of Elastic Properties of Elemental Semiconductors

Author(s): M. Verma | B.K. Sharma | G. Misra | P. Tripathi
Electronic Properties of Tin Telluride: a First Principles Study

Author(s): G. Sharma | P. Bhambhani | N. Munjal | V. Sharma | B.K. Sharma
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
Identification of Ceftiofur Oxidation Products by High-Performance Liquid Chromatography/Electrospray Ionization/Tandem Mass Spectrometry

Author(s): Young-Hee Lim | Deok-Hie Park | Yeu Young Youn | Kyoung Hoon Kim | Hye-Sung Cho
DFT Based Electrophilicity Index and QSAR study of Phenols as Anti Leukaemia Agent

Author(s): Farhan A. Pasha | Hemant K. Srivastava | Yakoob Beg | Pashupati P.  singh
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