**Commenced**in January 2007

**Frequency:**Monthly

**Edition:**International

**Paper Count:**8014

# Search results for: density functional theory

##### 8014 Time-Dependent Density Functional Theory of an Oscillating Electron Density around a Nanoparticle

**Authors:**
Nilay K. Doshi

**Abstract:**

**Keywords:**
electron density,
energy,
electromagnetic,
DFT,
TDDFT,
plasmon,
resonance

##### 8013 High-Pressure Calculations of the Elastic Properties of ZnSx Se 1−x Alloy in the Virtual-Crystal Approximation

**Authors:**
N. Lebga,
Kh. Bouamama,
K. Kassali

**Abstract:**

**Keywords:**
density functional theory,
elastic properties,
ZnS,
ZnSe,

##### 8012 An Ab Initio Molecular Orbital Theory and Density Functional Theory Study of Fluorous 1,3-Dion Compounds

**Authors:**
S. Ghammamy,
M. Mirzaabdollahiha

**Abstract:**

**Keywords:**
density function theory,
natural bond orbital,
HOMO,
LOMO,
fluorous

##### 8011 Electronic Structure Calculation of AsSiTeB/SiAsBTe Nanostructures Using Density Functional Theory

**Authors:**
Ankit Kargeti,
Ravikant Shrivastav,
Tabish Rasheed

**Abstract:**

**Keywords:**
density functional theory,
DFT,
density functional theory,
nanostructures,
HOMO-LUMO,
density of states

##### 8010 Investigation of the Stability and Spintronic Properties of NbrhgeX (X= Cr, Co, Mn, Fe, Ni) Using Density Functional Theory

**Authors:**
Shittu Akinpelu,
Issac Popoola

**Abstract:**

**Keywords:**
half-metals,
Heusler compound,
semiconductor,
spintronic

##### 8009 Atomic Hydrogen Storage in Hexagonal GdNi5 and GdNi4Cu Rare Earth Compounds: A Comparative Density Functional Theory Study

**Authors:**
A. Kellou,
L. Rouaiguia,
L. Rabahi

**Abstract:**

**Keywords:**
density functional theory,
hydrogen storage,
rare earth compounds,
structural and magnetic properties

##### 8008 Similarity of the Disposition of the Electrostatic Potential of Tetrazole and Carboxylic Group to Investigate Their Bioisosteric Relationship

**Authors:**
Alya A. Arabi

**Abstract:**

**Keywords:**
bioisosteres,
carboxylic acid,
density functional theory,
electrostatic potential,
tetrazole

##### 8007 Theoretical Investigation of Gas Adsorption on Metal- Graphene Surface

**Authors:**
Fatemeh Safdari,
Amirnaser Shamkhali,
Gholamabbas Parsafar

**Abstract:**

**Keywords:**
adsorption,
density functional theory,
graphene,
metal adatom

##### 8006 A Computational Study of N–H…O Hydrogen Bonding to Investigate Cooperative Effects

**Authors:**
Setareh Shekarsaraei,
Marjan Moridi,
Nasser L. Hadipour

**Abstract:**

**Keywords:**
hydrogen bonding,
density functional theory (DFT),
natural bond orbitals (NBO),
cooperativity effect

##### 8005 Theorical Studies on the Structural Properties of 2,3-Bis(Furan-2-Yl)Pyrazino[2,3-F][1,10]Phenanthroline Derivaties

**Authors:**
Zahra Sadeghian

**Abstract:**

**Keywords:**
2,
3-Bis(furan-2-yl)pyrazino[2,
3-f][1,
10]phenanthroline,
density functional theory,
theorical calculations,
LanL2DZ level,
B3LYP level

##### 8004 Role of Interlayer Coupling for the Power Factor of CuSbS2 and CuSbSe2

**Authors:**
Najebah Alsaleh,
Nirpendra Singh,
Udo Schwingenschlogl

**Abstract:**

**Keywords:**
density functional theory,
thermoelectric,
electronic properties,
monolayer

##### 8003 First Principle study of Electronic Structure of Silicene Doped with Galium

**Authors:**
Mauludi Ariesto Pamungkas,
Wafa Maftuhin

**Abstract:**

**Keywords:**
silicene,
effects of Gallium doping,
Density Functional Theory (DFT),
graphene

##### 8002 Physical Properties of Uranium Dinitride UN2 by Using Density Functional Theory (DFT and DFT+U)

**Authors:**
T. Zergoug,
S. E. H. Abaidia,
A. Nedjar,
M. Y. Mokeddem

**Abstract:**

**Keywords:**
uranium diNitride,
UN2,
DFT+U,
elastic properties

##### 8001 Ab Initio Studies of Structural and Thermal Properties of Aluminum Alloys

**Authors:**
M. Saadi,
S. E. H. Abaidia,
M. Y. Mokeddem.

**Abstract:**

**Keywords:**
DFT,
exchange-correlation functional,
LDA,
GGA,
pseudopotential,
PAW,
VASP,
PHON,
phonon dispersion

##### 8000 Opto-Electronic Properties of Novel Structures: Sila-Fulleranes

**Authors:**
Farah Marsusi,
Mohammad Qasemnazhand

**Abstract:**

**Keywords:**
density functional theory,
sila-fullerens,
NBO analysis,
opto-electronic properties

##### 7999 Theoretical and Experimental Electrostatic Potential around the M-Nitrophenol Compound

**Authors:**
Drissi Mokhtaria,
Chouaih Abdelkader,
Fodil Hamzaoui

**Abstract:**

**Keywords:**
electron charge density,
m-nitrophenol,
nonlinear optical compound,
electrostatic potential,
optimized geometric

##### 7998 Drug Delivery of Cyclophosphamide Functionalized Zigzag (8,0) CNT, Armchair (4,4) CNT, and Nanocone Complexes in Water

**Authors:**
Morteza Keshavarz

**Abstract:**

**Keywords:**
carbon nanotube,
drug delivery,
cyclophosphamide drug,
density functional theory (DFT)

##### 7997 The Effect of Hydrogen on the Magnetic Properties of ZnO: A Density Functional Tight Binding Study

**Authors:**
M. A. Lahmer,
K. Guergouri

**Abstract:**

**Keywords:**
ZnO,
carbon,
hydrogen,
ferromagnetism,
density functional tight binding

##### 7996 Spin-Polarized Structural, Electronic and Magnetic Properties of Intermetallic Dy2Ni2Pb from Computational Study

**Authors:**
O. Arbouche,
Y. Benallou,
K. Amara

**Abstract:**

**Keywords:**
spin-polarized,
magnetic properties,
Dy2Ni2Pb,
Density functional theory

##### 7995 Molecular and Electronic Structure of Chromium (III) Cyclopentadienyl Complexes

**Authors:**
Salem El-Tohami Ashoor

**Abstract:**

**Keywords:**
Chromium(III) cyclopentadienyl complexes,
DFT,
MO,
HOMO,
LUMO

##### 7994 The Role of Metallic Mordant in Natural Dyeing Process: Experimental and Quantum Study on Color Fastness

**Authors:**
Bo-Gaun Chen,
Chiung-Hui Huang,
Mei-Ching Chiang,
Kuo-Hsing Lee,
Chia-Chen Ho,
Chin-Ping Huang,
Chin-Heng Tien

**Abstract:**

**Keywords:**
binding energy,
color fastness,
density functional theory (DFT),
natural dyeing,
metallic mordant

##### 7993 A Comparative Density Functional Theory Study of Hydrocarbon Combustion on Metal Surfaces

**Authors:**
Abas Mohsenzadeh,
Mina Arya,
Kim Bolton

**Abstract:**

**Keywords:**
BEP,
DFT,
hydrocarbon combustion,
metal surfaces,
TSS

##### 7992 Cr Induced Magnetization in Zinc-Blende ZnO-Based Diluted Magnetic Semiconductors

**Authors:**
Bakhtiar Ul Haq,
R. Ahmed,
A. Shaari,
Mazmira Binti Mohamed,
Nisar Ali

**Abstract:**

**Keywords:**
ZnO,
density functional theory,
diluted agnetic semiconductors,
ferromagnetic materials,
FP-L(APW+lo)

##### 7991 Modelling Ibuprofen with Human Albumin

**Authors:**
U. L. Fulco,
E. L. Albuquerque,
José X. Lima Neto,
L. R. Da Silva

**Abstract:**

**Keywords:**
ibuprofen,
human serum albumin,
density functional theory,
binding energies

##### 7990 A Density Functional Theory Study of Metal-Porphyrin Graphene for CO2 Hydration

**Authors:**
Manju Verma,
Parag A. Deshpande

**Abstract:**

**Keywords:**
ruthenium-porphyrin graphene,
CO2 hydration,
carbonic anhydrase,
heterogeneous catalyst,
density functional theory

##### 7989 Understanding the Fundamental Driver of Semiconductor Radiation Tolerance with Experiment and Theory

**Authors:**
Julie V. Logan,
Preston T. Webster,
Kevin B. Woller,
Christian P. Morath,
Michael P. Short

**Abstract:**

**Keywords:**
density functional theory,
GaN,
GaP,
InAs,
InP,
MgO,
radiation tolerance,
rutherford backscatter channeling

##### 7988 Spin-Polarized Structural, Electronic, and Magnetic Properties of Co and Mn-Doped CdTe in Zinc-Blende Phase

**Authors:**
A.Zitouni,
S.Bentata,
B.Bouadjemi,
T.Lantri,
W. Benstaali,
Z.Aziz,
S.Cherid,
A. Sefir

**Abstract:**

**Keywords:**
electronic structure,
density functional theory,
band structures,
half-metallic,
magnetic moment

##### 7987 Theoretical Investigations on Optical Properties of GaFeMnN Quaternary Compound

**Authors:**
H. A. Bentounes,
A. Abbad,
W. Benstaali

**Abstract:**

**Keywords:**
GaN,
optical absorption,
semi-metallic,
dielectric function

##### 7986 Existence Theory for First Order Functional Random Differential Equations

**Authors:**
Rajkumar N. Ingle

**Abstract:**

**Keywords:**
Random Fixed Point Theorem,
functional random differential equation,
N.F.R.D.E.,
universal random phenomenon

##### 7985 The Structural, Elastic, Thermal, Electronic, and Magnetic Properties of Intermetallic rmn₂ge₂ (R= CA, Y, ND)

**Authors:**
I.Benkaddour,
y. Benkaddour,
A.BenkAddour

**Abstract:**

**Keywords:**
RMn₂Ge₂,
intermetallic,
first-principles,
density of states,
mechanical properties