Can’t we negotiate the importance of electron correlation? HF vs RIMP2 in ab initio quantum mechanical charge field molecular dynamics simulations of Cu+ in pure liquid ammonia-Reference-Cited by-同舟云学术

Can’t we negotiate the importance of electron correlation? HF vs RIMP2 in ab initio quantum mechanical charge field molecular dynamics simulations of Cu+ in pure liquid ammonia

Published:2022-02 Issue: Volume:347 Page:118286
ISSN:0167-7322
Container-title:Journal of Molecular Liquids
language:en
Short-container-title:Journal of Molecular Liquids

Author:

Saputri Wahyu Dita,Pranowo Harno Dwi,Hofer Thomas S.

Funder

Österreichische Agentur für Internationale Mobilität und Kooperation in Bildung, Wissenschaft und Forschung

Universität Innsbruck

ASEA-UNINET

Bundesministerium für Wissenschaft, Forschung und Wirtschaft

Publisher

Elsevier BV

Subject

Materials Chemistry,Physical and Theoretical Chemistry,Spectroscopy,Condensed Matter Physics,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials

Reference79 articles.

1. Structure and dynamics of Ni2+ in liquid ammonia: A quantum mechanical charge field molecular dynamics (QMCF-MD) study;Saleh;Chem. Phys. Lett.,2016

2. Investigation of the preferential solvation and dynamical properties of Cu+ in 18.6% aqueous ammonia solution using ab initio quantum mechanical charge field (QMCF) molecular dynamics and NBO analysis;Saputri;J. Mol. Liq.,2019

3. Co 3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics;Saputri;J. Mol. Liq.,2020

4. The Jahn-Teller effect in mixed aqueous solution: The solvation of Cu2+ in 18.6% aqueous ammonia obtained from ab initio quantum mechanical charge field molecular dynamics;Saputri;Pure Appl. Chem.,2019

5. Palladium(II) in Liquid Ammonia: An Investigation of Structural and Dynamical Properties by Applying Quantum Mechanical Charge Field Molecular Dynamics (QMCF-MD);Saleh;Dalt. Trans.,2017

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