Keywords = Density functional theory
Number of Articles: 16
1. 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


2. 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


4. 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


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


8. 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


9. 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


10. 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


11. 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


14. 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


15. 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