Volume 5 (2023)
Volume 4 (2022)
Volume 3 (2021)
Volume 2 (2020)
Volume 1 (2019)
Keywords = DFT
Number of Articles: 4
Molecular and electronic properties of Schiff bases derived from different aniline derivatives: density functional theory study
Volume 5, Issue 4 , April 2023, , Pages 317-326
Abstract
Herein, five Schiff base molecules derived from para-nitrobenzaldehyde and different aniline derivatives are studied theoretically from the structure and energy perspectives. Density ... Read More
Nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer: DFT approach
Volume 3, Issue 3 , March 2021, , Pages 154-161
Abstract
Density functional theory (DFT) calculations were performed to investigate a nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer. To this aim, an oxidized ... Read More![Synthesis, characterization, and molecular structure investigation of new tetrahydrobenzo[b]thiophene-based Schiff bases: A combined experimental and theoretical study](data/ecc/coversheet/221566794931.png)
Synthesis, characterization, and molecular structure investigation of new tetrahydrobenzo[b]thiophene-based Schiff bases: A combined experimental and theoretical study
Volume 2, Issue 2 , February 2020, , Pages 170-180
Abstract
Five new heterocyclic Schiff base derived from tetrahydrobenzo[b]thiophene were synthesized by condensation reaction of 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile with ... Read More
Evaluation of C60 nano-structure performance as nano-carriers of procarbazine anti-cancer drug using density functional theory methods
Volume 1, Issue 4 , July and August 2019, , Pages 359-368