XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3-Reference-Cited by-同舟云学术

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XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3

Published:2016-03-11 Issue:27 Volume:120 Page:5136-5144
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Pagliai Marco¹²,Cammi Roberto³,Cardini Gianni²,Schettino Vincenzo²

Affiliation:

1. Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy

2. Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Italy

3. Dipartimento di Chimica, Università degli Studi di Parma, Parco Area delle Scienze 17/A, 43124 Parma, Italia

Funder

Ministero dell?Istruzione, dell?Universit? e della Ricerca

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.6b00590

Reference31 articles.

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

2. Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC–CI) Method: Confined Electronic Excited States of Furan as a Test Case

3. A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure

4. Quantum Mechanical Continuum Solvation Models

5. Molecules under extreme conditions: Chemical reactions at high pressure

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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. Activation volume and quantum tunneling in the hydrogen transfer reaction between methyl radical and methane: A first computational study;The Journal of Chemical Physics;2024-03-11

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

4. Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach;The Journal of Chemical Physics;2024-02-22

5. Molecular dynamics calculations of partial molar volumes of amino acids in aqueous solutions;Canadian Journal of Chemistry;2022-08-01

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