Keywords = Density functional theory
Number of Articles: 17
1. Detection of Cyanogen Halides by B36 Nanocluster: DFT Study

Volume 9, Issue 1, Winter 2021, Pages 107-121

Neda Tayebi; Fahimeh Shojaie

Detection of Cyanogen Halides by B36 Nanocluster: DFT Study


2. Spectroscopic and DFT Investigations on Some New Aryl (trichloroacetyl)carbamate Derivatives

Volume 8, Issue 4, Autumn 2020, Pages 705-718

Nahid Shajari; Hooriyeh Yahyaei

Spectroscopic and DFT Investigations on Some New Aryl (trichloroacetyl)carbamate Derivatives


3. Experimental and Theoretical Investigation of Corrosion Inhibitive Potentials of (E)-4-hydroxy-3-[(2,4,6-tribromophenyl)diazenyl]benzaldehyde on Mild Steel in Acidic Media

Volume 8, Issue 3, Summer 2020, Pages 399-416

Justinah Solayide Amoko; Olawale Folorunsho Akinyele; Oluwatoba Emmanuel Oyeneyin; Dare Olayanju; Christopher Olumuyiwa Aboluwoye

Experimental and Theoretical Investigation of Corrosion Inhibitive Potentials of (E)-4-hydroxy-3-[(2,4,6-tribromophenyl)diazenyl]benzaldehyde on Mild Steel in Acidic Media


5. Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers

Volume 6, Issue 3, Summer 2018, Pages 463-478

Abbass Dadras; Mohammad Reza Nateghi; Frough Kalantari-Fotooh

Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers


6. Structural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study

Volume 6, Issue 3, Summer 2018, Pages 583-598

Forough Kalantari Fotooh; Mohammad Reza Nateghi; Mohsen Mohammadi

Structural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study


7. Investigating the Effect of Doping Graphene with Silicon in the Adsorption of Alanine by Density Functional Theory

Volume 6, Issue 3, Summer 2018, Pages 639-655

roya Ahmadi; Mohammad Reza Jalali Sarvestani

Investigating the Effect of Doping Graphene with Silicon in the Adsorption of Alanine by Density Functional Theory


9. DFT Study of N-hydroxyurea Adsorption Behavior onto Pristine and Iron-doped Single-walled Carbon Nanotube

Volume 6, Issue 1, Winter 2018, Pages 115-132

Maryam Hesabi; Reza Behjatmanesh-Ardakani*

DFT Study of N-hydroxyurea Adsorption Behavior onto Pristine and Iron-doped Single-walled Carbon Nanotube


10. Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol

Volume 5, Issue 4, Autumn 2017, Pages 755-769

Sayeydmosatfa Habibi-khorassani; Mehdi Shahraki; Simin Narouei; Mohammad AnsariFard; Ali Hatami

Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol


11. N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels

Volume 5, Issue 4, Autumn 2017, Pages 819-830

Nazanin Mohebi; Mohammad Zaman Kassaee

N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels


12. Hydrogen Adsorption on (5,0) and (3,3) Na-decorated BNNTs

Volume 5, Issue 3, Summer 2017, Pages 447-463

Heydar Ali Shafiei Gol; Mehdi Noura

Hydrogen Adsorption on (5,0) and (3,3) Na-decorated BNNTs


15. Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study

Volume 4, Issue 2, Spring 2016, Pages 231-243

Fatemeh Houshmand; Seifollah Jalili; Jeremy Schofield

Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study


16. A Theoretical Study on the Structure-Radical Scavenging Activity of Some Hydroxyphenols

Volume 4, Issue 1, Winter 2016, Pages 73-82

Mohammad Izadyar; Ramesh Kheirabadi

A Theoretical Study on the Structure-Radical Scavenging Activity of Some Hydroxyphenols