Keywords = DFT
Number of Articles: 25
1. Pharmaceutical Nickel(II) Chelation Properties of 3-Hydroxyflaven, Deferiprone and Maltol Metal Chelators: A Density Functional Study

Volume 8, Issue 1, Winter 2020, Pages 91-110

Samie Salehi; Seyed Mojtaba Mashmoul Moghadam; Mojtaba Tarin; Amir Shokooh Saljooghi

Pharmaceutical Nickel(II) Chelation Properties of 3-Hydroxyflaven, Deferiprone and Maltol Metal Chelators: A Density Functional Study


2. Novel N-heterocyclic Stannylenes (NHSns) Using DFT

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

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

Novel N-heterocyclic Stannylenes (NHSns) Using DFT


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

Volume 7, Issue 2, Spring 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


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

Volume 7, Issue 2, Spring 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


5. Spectroscopic and FMO Studies of Cholesteryl Stereate Complexes for Electrooptical Activity

Volume 7, Issue 1, Winter 2019, Pages 27-36

Deepthi S; Anjali Jha; Ravi Shankar Kumar. Ch

Spectroscopic and FMO Studies of Cholesteryl Stereate Complexes for Electrooptical Activity


6. DFT Study of Adsorption of Lithium on Si, Ge-doped Divacancy Defected Graphene as Anode Material of Li-ion Battery

Volume 6, Issue 4, Autumn 2018, Pages 871-878

Mohammad Mohsen Loghavi; Hossein Mohammadi-Manesh; Rahim Eqra; Abdolmajid Ghasemi; Mohsen Babaiee

DFT Study of Adsorption of Lithium on Si, Ge-doped Divacancy Defected Graphene as Anode Material of Li-ion Battery


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

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

Saeideh Yahyaei; Esmaeil Vessally; Mohammad Mahmoodi Hashemi

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


10. A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives

Volume 5, Issue 4, Autumn 2017, Pages 737-754

Ludovid Ngouo Nogheu; Julius Numbonui Ghogomu; Nyiang Kennet Nkungli; Désiré Bikélé Mama; Elie Younang

A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives


12. Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study

Volume 5, Issue 1, Winter 2017, Pages 135-152

Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi

Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study


13. HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study

Volume 4, Issue 4, Autumn 2016, Pages 693-706

Mohammad Solimannejad; Motahareh Noormohammadbeigi

HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study


14. DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene

Volume 4, Issue 4, Autumn 2016, Pages 619-626

Ali Shokuhi Rad

DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene


16. Sensing Performance of Sc-doped B12N12 Nanocage for Detecting Toxic Cyanogen Gas: A Computational Study

Volume 4, Issue 3, Summer 2016, Pages 315-332

Mohammad Solimannejad; Saeedeh Kamalinahad; Ehsan Shakerzadeh

Sensing Performance of Sc-doped B12N12 Nanocage for Detecting Toxic Cyanogen Gas: A Computational Study


17. The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study

Volume 4, Issue 1, Winter 2016, Pages 1-15

Ali Ebrahimi; Hafez Razmazma; Hojat Samareh Delarami

The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study


18. Optical Properties of Some Oligothiophene Derivatives: DFT Study

Volume 4, Issue 1, Winter 2016, Pages 35-46

Mohsen Oftadeh; Mahboobeh Moshfegh; Hassan Hadi Abdallah

Optical Properties of Some Oligothiophene Derivatives: DFT Study


22. The DFT chemical investigations of optoelectronic and photovoltaic properties of short-chain conjugated molecules

Volume 2, Issue 1, Spring 2014, Pages 11-20

Mohammed Bouachrine; Najat Belghiti; Mohammed Nassiri Bennani; Simohamed Bouzzine; Mohamed Hamidi

The DFT chemical investigations of optoelectronic and photovoltaic properties of short-chain conjugated molecules


23. Conformational analysis of N- and C-terminally protected tripeptide model glycyl-isoleucine-glycyl: An ab initio and DFT study

Volume 2, Issue 1, Spring 2014, Pages 68-75

Behzad Chahkandi; Mohammad Chahkandi; Bentolhoda Ashrafi

Conformational analysis of N- and C-terminally protected tripeptide model glycyl-isoleucine-glycyl: An ab initio and DFT study