QM/MM optimization with quantum coupling: Host–guest interactions in a pentacene-doped <i>p</i>-terphenyl crystal-Reference-Cited by-同舟云学术

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QM/MM optimization with quantum coupling: Host–guest interactions in a pentacene-doped p-terphenyl crystal

Published:2022-01-28 Issue:4 Volume:156 Page:044110
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Bertoni Andrés I.¹^ORCID,Fogarty Richard M.²^ORCID,Sánchez Cristián G.¹^ORCID,Horsfield Andrew P.²^ORCID

Affiliation:

1. Instituto Interdisciplinario de Ciencias Básicas (ICB-CONICET), Universidad Nacional de Cuyo, Padre Jorge Contreras 1300, Mendoza 5502, Argentina

2. Department of Materials and Thomas Young Centre, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom

Funder

H2020 Marie Skłodowska-Curie Actions

Agencia Nacional de Promoción Científica y Tecnológica

Thomas Young Center

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0079788

Reference85 articles.

1. Competitive and Reversible Binding of a Guest Molecule to Its Host in Aqueous Solution through Molecular Dynamics Simulation: Benzyl Alcohol/β-Cyclodextrin System

2. Molecular dynamics study of host–guest interactions in cyclodextrins: methodology and data analysis for a comparison with solution data and the solid-state structure

3. Spectroscopy in Complex Environments from QM–MM Simulations

4. Ab initio, tight-binding and QM/MM calculations of the rhodopsin chromophore in its binding pocket

5. Multiple active zones in hybrid QM/MM molecular dynamics simulations for large biomolecular systems

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3. Move Aside Pentacene: Diazapentacene‐Doped para‐Terphenyl, a Zero‐Field Room‐Temperature Maser with Strong Coupling for Cavity Quantum Electrodynamics;Advanced Materials;2023-04-09

4. Efficiently Computing Excitations of Complex Systems: Linear-Scaling Time-Dependent Embedded Mean-Field Theory in Implicit Solvent;Journal of Chemical Theory and Computation;2022-02-08

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