Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity-Reference-Cited by-同舟云学术

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Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity

Published:2021-05-07 Issue:13 Volume:54 Page:2812-2822
ISSN:0001-4842
Container-title:Accounts of Chemical Research
language:en
Short-container-title:Acc. Chem. Res.

Author:

Loco Daniele¹^ORCID,Lagardère Louis¹²,Adjoua Olivier¹,Piquemal Jean-Philip¹³⁴^ORCID

Affiliation:

1. Laboratoire de Chimie Théorique, Sorbonne Université, UMR 7616 CNRS, 75005 Paris, France

2. Intitut Parisien de Chimie Physique et Théorique, Sorbonne Université, FR 2622 CNRS, 75005 Paris, France

3. Institut Universitaire de France, F-75005 Paris, France

4. Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States

Funder

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

General Medicine,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.accounts.0c00662

Reference77 articles.

1. A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

2. Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

3. QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential

4. Solvation effects drive the selectivity in Diels–Alder reaction under hyperbaric conditions

5. QUANTUM MECHANICAL METHODS FOR ENZYME KINETICS

Cited by 15 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. Many-body GW calculations with very large scale polarizable environments made affordable: A fully ab initio QM/QM approach;The Journal of Chemical Physics;2023-10-24

2. Theoretical and Numerical Comparison of Quantum- and Classical Embedding Models for Optical Spectra;The Journal of Physical Chemistry A;2023-07-03

3. QM/AMOEBA description of properties and dynamics of embedded molecules;WIREs Computational Molecular Science;2023-06-08

4. Quantum Computing for Molecular Biology**;ChemBioChem;2023-06

5. Hybrid Quantum Mechanical/Molecular Mechanical Methods For Studying Energy Transduction in Biomolecular Machines;Annual Review of Biophysics;2023-05-09

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