Keywords = Density functional theory
Computational Investigation of Polo-like Kinase 1 (plk1): Inhibitive Potential of Benzimidazole-Carbonamide Derivatives for Cancer Treatment

Volume 12, Issue 2, June 2024, Pages 333-348

Nureni Ipinloju; Toheeb Adewale Balogun; Oluwatoba Emmanuel Oyeneyin; Abdulwasiu Ibrahim; TIMOTHY OLUWASEUN ESAN; Abiodun Vestor Emmanuel; Kabir Abidemi Bello; Gbenga David Omiyeniyi; Moses Akintunde Adeyemo

Computational Investigation of Polo-like Kinase 1 (plk1): Inhibitive Potential of Benzimidazole-Carbonamide Derivatives for Cancer Treatment


Detection of Cyanogen Halides by B36 Nanocluster: DFT Study

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

Neda Tayebi; Fahimeh Shojaie

Detection of Cyanogen Halides by B36 Nanocluster: DFT Study


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

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

Nahid Shajari; Hooriyeh Yahyaei

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


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, September 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


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

Volume 6, Issue 3, September 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


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

Volume 6, Issue 3, September 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


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

Volume 6, Issue 3, September 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


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

Volume 6, Issue 1, March 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


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

Volume 5, Issue 4, December 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


N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels

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

Nazanin Mohebi; Mohammad Zaman Kassaee

N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels


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

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

Heydar Ali Shafiei Gol; Mehdi Noura

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


Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study

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

Fatemeh Houshmand; Seifollah Jalili; Jeremy Schofield

Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study


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

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

Mohammad Izadyar; Ramesh Kheirabadi

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