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5 articles related to "Quantum Chemical Methods"

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Articles

Original Research

Published on 11 May 2022

Ab Initio Wavefunction Analysis of Electron Removal Quasi-Particle State of NdNiO2 With Fully Correlated Quantum Chemical Methods

in Condensed Matter Physics

Vamshi M. Katukuri
Nikolay A. Bogdanov
Ali Alavi

Frontiers in Physics

doi 10.3389/fphy.2022.836784

3,129 views
3 citations

Original Research

Published on 21 Sep 2022

Six-component synthesis and biological activity of novel spiropyridoindolepyrrolidine derivatives: A combined experimental and theoretical investigation

in Organic Chemistry

Zinatossadat Hossaini
Marziyeh Mohammadi
Fatemeh Sheikholeslami-Farahani

Frontiers in Chemistry

doi 10.3389/fchem.2022.949205

10,886 views
25 citations

Original Research

Published on 14 Jun 2023

Coupled cluster theory on modern heterogeneous supercomputers

in Theoretical and Computational Chemistry

Hector H. Corzo
Andreas Erbs Hillers-Bendtsen
Ashleigh Barnes
Abdulrahman Y. Zamani
Filip Pawłowski
Jeppe Olsen
Poul Jørgensen
Kurt V. Mikkelsen
Dmytro Bykov

Frontiers in Chemistry

doi 10.3389/fchem.2023.1154526

5,328 views
6 citations

Review

Published on 13 Dec 2019

Could Quantum Mechanical Properties Be Reflected on Classical Molecular Dynamics? The Case of Halogenated Organic Compounds of Biological Interest

in Theoretical and Computational Chemistry

Lucas de Azevedo Santos
Ingrid G. Prandi
Teodorico C. Ramalho

Frontiers in Chemistry

doi 10.3389/fchem.2019.00848

6,694 views
16 citations

Original Research

Published on 29 Sep 2022

Synthesis and evaluation of the antioxidant activity of new spiro-1,2,4-triazine derivatives applying Ag/Fe3O4/CdO@MWCNT MNCs as efficient organometallic nanocatalysts

in Organic Chemistry

Elham Ezzatzadeh
Somayeh Soleimani-Amiri
Zinatossadat Hossaini
Khatereh Khandan Barani

Frontiers in Chemistry

doi 10.3389/fchem.2022.1001707

7,112 views
38 citations