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4 articles related to "Nbo Analysis"

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Articles

Original Research

Published on 15 Mar 2022

Experimental and Quantum Chemical Studies of Nicotinamide-Oxalic Acid Salt: Hydrogen Bonding, AIM and NBO Analysis

in Theoretical and Computational Chemistry

Priya Verma
Anubha Srivastava
Poonam Tandon
Manishkumar R. Shimpi

Frontiers in Chemistry

doi 10.3389/fchem.2022.855132

6,429 views
12 citations

Original Research

Published on 03 Oct 2022

Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases

in Experimental Pharmacology and Drug Discovery

Oval Yadav
Manjeet Kumar
Himanshi Mittal
Kiran Yadav
Veronique Seidel
Azaj Ansari

Frontiers in Pharmacology

doi 10.3389/fphar.2022.982484

4,534 views
14 citations

Original Research

Published on 14 Jul 2021

Zeolite/Cellulose Acetate (ZCA) in Blend Fiber for Adsorption of Erythromycin Residue From Pharmaceutical Wastewater: Experimental and Theoretical Study

in Chemical Physics and Physical Chemistry

Shehdeh Jodeh
Israa Erman
Othman Hamed
Younes Massad
Ghadir Hanbali
Subhi Samhan
Omar Dagdag
Savaş Kaya
Goncagül Serdaroğlu

Frontiers in Chemistry

doi 10.3389/fchem.2021.709600

10,972 views
17 citations

Original Research

Published on 12 Aug 2021

Exploration of Nonlinear Optical Properties of Triphenylamine-Dicyanovinylene Coexisting Donor-π-Acceptor Architecture by the Modification of π-Conjugated Linker

in Quantum Materials

Muhammad Usman Khan
Muhammad Khalid
Sumreen Asim
Momina
Riaz Hussain
Khalid Mahmood
Javed Iqbal
Muhammad Nadeem Akhtar
Amjad Hussain
Muhammad Imran

Frontiers in Materials

doi 10.3389/fmats.2021.719971

4,960 views
33 citations