The second derivative of the electronic energy with respect to the compression scaling factor in the <scp>XP‐PCM</scp> model: Theory and applications to compression response functions of atoms-Reference-Cited by-同舟云学术

The second derivative of the electronic energy with respect to the compression scaling factor in the XP‐PCM model: Theory and applications to compression response functions of atoms

Published:2022-05-04 Issue:17 Volume:43 Page:1176-1185
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Cammi Roberto¹^ORCID,Chen Bo²³^ORCID

Affiliation:

1. Dipartimento di Scienze Chimiche della Vita e della Sostenibilitá Ambientale Università degli Studi di Parma Parma Italy

2. Donostia International Physics Center Paseo Manuel de Lardizabal 4 Donostia‐San Sebastian Spain

3. IKERBASQUE, Basque Foundation for Science Bilbao Spain

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26883

Reference35 articles.

1. Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case

2. Modeling Molecules under Pressure with Gaussian Potentials

3. Quantum chemistry for molecules at extreme pressure on graphical processing units: Implementation of extreme-pressure polarizable continuum model

4. Atoms and molecules in soft confinement potentials

5. Vibrational Frequencies of Fullerenes C60 and C70 under Pressure Studied with a Quantum Chemical Model Including Spatial Confinement Effects

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1. Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models;Journal of Chemical Theory and Computation;2024-08-27

2. Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime;WIREs Computational Molecular Science;2024-03

3. Studying and exploring potential energy surfaces of compressed molecules: A fresh theory from the extreme pressure polarizable continuum model;The Journal of Chemical Physics;2022-09-21