Main Subjects = Computational Chemistry
Number of Articles: 71
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

Theoretical and Experimental Study of the Orientation to the Most Effective Coagulant for Removing Reactive Black-5 Dye from Industrial Effluents

Volume 12, Issue 1, March 2024, Pages 229-248

Mohamed El Idrissi; slimane Elharfaoui; Zakia zmirli; Ali mouhssine; adil Dani; Brahim salle; Abdessamad Tounsi; Khalid digua; hassan chaair

Theoretical and Experimental Study of the Orientation to the Most Effective Coagulant for Removing Reactive Black-5 Dye from Industrial Effluents

A DFT Study of Hydrogen Adsorption on Metallic Platinum: Associative or Dissociative Adsorption

Volume 11, Issue 3, September 2023, Pages 527-536

Laleh Farzaneh; Ali Nakhaei Pour

A DFT Study of Hydrogen Adsorption on Metallic Platinum: Associative or Dissociative Adsorption

Novel N-heterocyclic Stannylenes (NHSns) Using DFT

Volume 7, Issue 3, September 2019, Pages 511-521

Amir Hosein Zamanzadeh; Nazanin Mohebi; Mohammad Zaman Kassaee; Peter Cummings; Kun Dong

Novel N-heterocyclic Stannylenes (NHSns) Using DFT

Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst: A Density Functional Theory Study

Volume 7, Issue 2, June 2019, Pages 235-243

Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi; Mahboobeh Balar

Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst: A Density Functional Theory Study

Molecular Interactions of MeOH and EtOH with Black Phosphorus Monolayer: A Periodic Density Functional Study

Volume 7, Issue 2, June 2019, Pages 435-447

Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi; Mahboobeh Balar

Molecular Interactions of MeOH and EtOH with Black Phosphorus Monolayer: A Periodic Density Functional Study

Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA

Volume 6, Issue 4, December 2018, Pages 825-838

Ebrahim Azarhazin; Mohammad Izadyar; Mohammed Reza Housaindokht

Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA

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

Experimental and Theoretical Studies on a Derivative of Tetrahydro-1H-Benzodiazepine

Volume 6, Issue 3, September 2018, Pages 505-519

Saeideh Yahyaei; Esmaeil Vessally; Mohammad Mahmoodi Hashemi

Experimental and Theoretical Studies on a Derivative of Tetrahydro-1H-Benzodiazepine

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

Comparative Computational Studies of 1,4-Diformyl-piperazine and 1,4-Dithionyl-Piperazine

Volume 6, Issue 2, June 2018, Pages 263-285

Fatima Yahia Cherif; Okkacha Bensaid; Asmaa Mostefai; Ali Rahmouni

Comparative Computational Studies of 1,4-Diformyl-piperazine and 1,4-Dithionyl-Piperazine

Bonding of Phosphoramides onto B-C59 Nanostructure as Drug Delivery Systems

Volume 6, Issue 1, March 2018, Pages 15-29

Zahra --- Shariatinia

Bonding of Phosphoramides onto B-C59 Nanostructure as Drug Delivery Systems

Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A Theoretical Study on the [M(DFX)2]3- Nanostructures

Volume 6, Issue 1, March 2018, Pages 67-82

Samie Salehi; Mohammad Izadyar; Amir Shokooh Saljooghi

Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A Theoretical Study on the [M(DFX)2]3- Nanostructures

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

Quantitative Structure Activity Relationship Analysis of Coumarins as Free Radical Scavengers by Genetic Function Algorithm

Volume 6, Issue 1, March 2018, Pages 209-223

Ikechukwu Ogadimma Alisi; Adamu Uzairu; Stephen Eyije Abechi; Sulaiman Ola Idris

Quantitative Structure Activity Relationship Analysis of Coumarins as Free Radical Scavengers by Genetic Function Algorithm

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