1.

Ab initio and DFT study on molecular structure, reactivity indices and nonlinear properties of 4-(4-aminophenylethynyl)picolinic acid and 4-(3-aminophenylethynyl)picolinic acid

Volume 16, Issue 4, December 2016, Pages 224-242
Semire Banjo
2.

A Developed Discrete Fourier Transform based Cryptosystem

Volume 11, Issue 1, March 2016, Pages 20-28
Ashty M. Aaref
3.

Calculations of The Effectof Poly-hydroxyl Subgroups on the Electronic Properties of Fullerene C60 CageUsing B3LYP-DFT

Volume 8, Issue 1, June 2016, Pages 27-33
Angham Hazim Hussein; H. I. Abbood
4.

Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations

Volume 10, Issue 3, September 2013, Pages 1041-1049
Abdel-Amir M. Finjan; Manal Obaid Hamza
5.

Density Functional Theory Calculations for Diaminonaphthalene Molecules group

Volume 4, Issue 4, September 2014, Pages 167-174
Ali Taher Mohi
6.

Density Functional Theory Calculations of Di-amino naphthalene

Volume 22, Issue 3, April 2014, Pages 1132-1145
H. Ibrahim Abbood
7.

Density Functional Theory Calculations of EffectsPolycyano Subgroups on the Energies and Thermal Properties of Fullerene C60 Molecule

Volume 25, Issue 3, June 2017, Pages 848-861
Wasan Mnati Mohammed
8.

Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.

Volume 13, Issue 2, April 2016, Pages 143-152
Falah A-H. Mutlak; Ali T. Mohi; Tariq J. Alwan
9.

Design and Improvement of Hipper LAN/2 Transceiver using Selective Discrete Sinusoidal Transform Technique

Volume 4, Issue 1, December 2016, Pages 53-74
Mohammed Aboud Kadhim
10.

Design of Nano-Inhibitor of Dichlorobenzene and It's Adduct and Study of Its Structural and Electronic Properties: DFT Calculations

Volume 35, 8A, August 2017, Pages 795-800
A.D. Thamir; A.S. Hasan; A.L. Abed; F.Q. Mohammed
11.

Determination of Relative Reactivity of HSAB Complexes Using DFT Theory

Volume 55, Issue 2, April 2014, Pages 617-622
Salah Aldin Jassim Humadi
12.

DFT Based Simulations Study for Comparative Prediction of Reactivity and Stability of Thiadiazoles

Volume 19, Issue 4, December 2016, Pages 26-31
Zeyad Fadhil; Anwar Hussein
13.

DFT CALCULATED FOR VIBRATION FREQUENCIES AND IR ABSORPTION INTENSITIES OF [6] CYCLACENE (ARMCHAIR) MOLECULE

Volume 5, Issue 1, April 2011, Pages 25-37
REHAB M. KUBBA
14.

DFT Study of Some Benzo Thiazol Amine Derivatives.

Volume 2, Issue 1, December 2016, Pages 115-123
Manal. A. Mohammed; Gehan H. Abdul-Ameer; Lemya S. Mahdi
15.

Effect of some Substituents on the Optimization And Electronic Properties of Cyclopentane and Di-Cyclopentane.

Volume 25, Issue 3, June 2017, Pages 1088-1097
Hayder M. Abduljalil; Saja Majeed Mohammed
16.

Effect the concentration of NH3 gas adsorbed on the graphene sheet on the electrical and thermal properties: A theoretical study

Volume 17, Issue 1, June 2023, Pages 129-136
Ferdows M. Al-Alousi
17.

Electronic Structure, Thermodynamics functions and Physical properties study for 4-(2-(prop-2-ynyloxy)ethyl)-1H-1,2,3-Triazole derivatives by using Ab Intio calculations(DFT-Model)

Volume 2, Issue 1, December 2016, Pages 105-114
Manal A. Mohammed; Shathaa A. Gawad; Gehan H. Abdul- Ameer
18.

Evaluation of Ligand Competitive Ability for Binding in Mixed Ligand Complex

Volume 19, Issue 4, December 2016, Pages 32-40
Salah Aldin Jassim
19.

First principles calculations of Al AsxP1-x ternarynanocrystalalloying composition

Volume 15, Issue 33, June 2017, Pages 54-62
Mohammed T. Hussein; Asmit Ramizy; Bilal K. Ahmed
20.

Hybrid Information Hiding Technique Using Parametric Spline and DFT

Volume 28, Issue 4, February 2010, Pages 827-835
Hanaa M; Hala Bahjat Abdul Wahab; Abdul Monem S. Rahma
21.

Improving of LTE 3GPP Transceiver Baseband by Phase Matrix under Different Channel Environments

Volume 4, Issue 1, December 2016, Pages 40-52
Ali Jassim Gafory
22.

LOW POWER AND HIGH SPEED DFT ARCHITECTURE

Volume 9, Issue 4, December 2016, Pages 83-92
Ahmed K. Jameil
23.

Molecular Design, Geometry Structures and Stability for Pyrrole Substitutes, DFT study as Organic Solar cell system (One Anchoring System)

Volume 2, Issue 1, December 2016, Pages 87-104
Sadiq M-H. Ismael; Jasim M. Al-shawi; Kawkab A. Hussain
24.

Optical Properties of Armchair Single Wall Boron Nitride Nanotubes

Volume 10, Issue 1, December 2018, Pages 77-86
Mokhalad Ali Zbalh
25.

Photodegradation of carbaryl by hydroxyl radical theoretically

Volume 30, Issue 1, January 2012, Pages 27-41
B.R. Jaffer; and A.A. Drea; S.N. Naman
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