Keywords = DFT
Number of Articles: 28
1. Structural, Spectroscopic (UV-Vis and IR), Electronic and Chemical Reactivity Studies of (3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone

Volume 9, Issue 2, Spring 2021, Pages 193-209

Sunil L. Dhonnar; Vishnu A Adole; Nutan V Sadgir; Bapu S Jagdale

Structural, Spectroscopic (UV-Vis and IR), Electronic and Chemical Reactivity Studies of (3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone


3. Inhibition of Cyclooxygenase-2 and Thymidylate Synthase by Dietary Sphingomyelins: Insights from DFT and Molecular Docking Studies

Volume 8, Issue 2, Spring 2020, Pages 297-311

Misbaudeen Abdul-Hammed; Banjo Semire; Samuel Adewale Adegboyega; Abel Kolawole Oyebamiji; Temitayo Ayodele Olowolafe

Inhibition of Cyclooxygenase-2 and Thymidylate Synthase by Dietary Sphingomyelins: Insights from DFT and Molecular Docking Studies


4. 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


5. 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


6. 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


7. 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


8. 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


9. 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


10. 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


13. 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


15. 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


16. 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


17. 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


18. 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


20. 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


21. 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


24. 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