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Research article

First published 2022-07-12

DFT and TD-DFT study of adsorption behavior of Zejula drug on surface of the B 12 N 12 nanocluster

Ebrahim Balali, Sara Sandi, Masoome Sheikhi [...]

Main Group Chemistry

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Research article

First published 2022-04-08

Adsorption of doxepin drug on the surface of B 12 N 12 and Al 12 N 12 nanoclusters: DFT and TD-DFT perspectives

Ebrahim Balali, Sanaz Davatgaran, Masoome Sheikhi [...]

Main Group Chemistry

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Research article

First published 2013-5

A New Homoisoflavanone from the Rhizomes of Polygonatum cyrtonema

Li-She Gan, Jin-Jie Chen, Man-Fei Shi [...]

Natural Product Communications

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Research article

First published 2017-11

Assessment of various density functionals and solvation models to describe acid-base,spectral and complexing properties of thiobarbituric and barbituric acids in aqueous solution

Maxim A. Lutoshkin, Alexandr S. Kazachenko

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2022-12-20

The study of Letrozole adsorption upon CCT nanotube: A DFT/TD-DFT and spectroscopic (excited states and UV/Vis)

Nasrin Masnabadi

Main Group Chemistry

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Research article

First published 2021-8

Synthesis,characterization,photophysical properties,and computational studies on N -hexylphenothiazine/cyanopyridine based π-conjugated copolymers

Ashraf A El-Shehawy, Adel M Attia, Abdul-Rahman IA Abdallah [...]

High Performance Polymers

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Research article

First published 2009-1

Application of quantum chemical calculations to two non-trivial cases in the field of molecular spectroscopy

C. Lapouge, J.P. Cornard

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2017-3

Synthesis of New Dyes from Imidazo[1,2-a]Pyridine: Tautomerism,Spectroscopic Characterisation,DFT/TD-DFT Calculations,Atoms in Molecules Analyses and Antibacterial Activities

Samaneh Mohammadi, Mehdi Pordel, Sadegh Allameh [...]

Journal of Chemical Research

Open access

Research article

First published 2019

Atomistic investigation of hybrid plasmonic systems

Giulia Giannone, Fabio Della Sala, Stefania D’Agostino

Nanomaterials and Nanotechnology

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Research article

First published 2021-5

Substituent effects on the structure and properties of ( para -C 5 H 4 X)Ir(PH 3 ) 3 complexes in the ground state (S 0 ) and first singlet excited state (S 1 ): DFT and TD-DFT investigations

Gholamreza Ghane Shalmani, Reza Ghiasi, Azam Marjani

Journal of Chemical Research

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