Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme‐Pressure Polarizable Continuum Model-Reference-Cited by-同舟云学术

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Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme‐Pressure Polarizable Continuum Model

Published:2018-09-22 Issue:26 Volume:39 Page:2243-2250
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Cammi Roberto¹^ORCID,Chen Bo²^ORCID,Rahm Martin³^ORCID

Affiliation:

1. Department of Chemical ScienceLife Science and Environmental Sustainability, University of Parma Parma Italy

2. Department of Chemistry and Chemical BiologyBaker Laboratory, Cornell University Ithaca New York

3. Department of Chemistry and Chemical Engineering, Division of Chemistry and BiochemistryChalmers University of Technology Gothenburg Sweden

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25544

Reference62 articles.

1. Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure

2. Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane 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. The Effect of Pressure on Organic Reactions in Fluids—a New Theoretical Perspective

5. Quantum Chemistry at the High Pressures: The eXtreme Pressure Polarizable Continuum Model (XP-PCM)

Cited by 25 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

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. Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals;International Journal of Quantum Chemistry;2024-07-22

3. An Analysis of Shear-Dependent Mechanochemical Reaction Kinetics;Tribology Letters;2024-06-12

4. 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

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

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