Keywords = DFT
New Insights in the Use of Boron Nitrogen Nanotubes as Cisplatin Nanovector

Volume 11, Issue 2, June 2023, Pages 253-265

Fatima Zohra Assas; Yamina Belmiloud; Mohamed Lamine Abdelatif; Moussa Sehailia; Amal Rabahi; Meziane Brahimi; Bahoueddine Tangour

New Insights in the Use of Boron Nitrogen Nanotubes as Cisplatin Nanovector


Experimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide

Volume 10, Issue 3, September 2022, Pages 333-344

Selvaraj S; Ram Kumar A; Ahilan T; Kesavan M; Goncagul Serdaroglu; Rajkumar P; Mani M; Gunasekaran S; Kumaresan S

Experimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide


Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin

Volume 10, Issue 1, March 2022, Pages 69-87

Nouioua Hadjer; Abbaz Tahar; Harkati Brahim; Gouasmia Abdelkrim; Villemin Didier

Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin


The Electronic Response of Pristine, Si, and Al-doped B12N12 Nanocage to an Ecstasy Drug: A DFT Study

Volume 9, Issue 4, December 2021, Pages 623-636

Elham Sadat Fatemi; Mohammad Solimannejad

The Electronic Response of Pristine, Si, and Al-doped B12N12 Nanocage to an Ecstasy Drug: A DFT Study


Comparative Study of Glyphosate Adsorption on Armchair CNT(5.5) and BNNT(5.5): A DFT Study

Volume 9, Issue 3, September 2021, Pages 373-384

Safia Bouhara; Dalila Hammoutène

Comparative Study of Glyphosate Adsorption on Armchair CNT(5.5) and BNNT(5.5): A DFT Study


Pharmacokinetics and Molecular Docking Studies of Uridine Derivatives as SARS-COV-2 Mpro Inhibitors

Volume 9, Issue 3, September 2021, Pages 385-412

J. Maowa; M.A. Hosen; A. Alam; K. M. Rana; Y. Fujii; Y. Ozeki; S. M. A. Kawsar

Pharmacokinetics and Molecular Docking Studies of Uridine Derivatives as SARS-COV-2 Mpro Inhibitors


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

Volume 8, Issue 2, June 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


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

Volume 8, Issue 1, March 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


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


Spectroscopic and FMO Studies of Cholesteryl Stereate Complexes for Electrooptical Activity

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

Deepthi S; Anjali Jha; Ravi Shankar Kumar. Ch

Spectroscopic and FMO Studies of Cholesteryl Stereate Complexes for Electrooptical Activity


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

Volume 6, Issue 4, December 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


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


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

Volume 5, Issue 4, December 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


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

Volume 5, Issue 1, March 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


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

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

Mohammad Solimannejad; Motahareh Noormohammadbeigi

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