Combining Embedded Mean-Field Theory with Linear-Scaling Density-Functional Theory-Reference-Cited by-同舟云学术

Combining Embedded Mean-Field Theory with Linear-Scaling Density-Functional Theory

Published:2019-11-25 Issue:1 Volume:16 Page:354-365
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Prentice Joseph C. A.¹^ORCID,Charlton Robert J.¹,Mostofi Arash A.¹,Haynes Peter D.¹

Affiliation:

1. Department of Materials, Department of Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, United Kingdom

Funder

Research Councils UK

Imperial College London

Thomas Young Centre

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00956

Reference92 articles.

1. Proton Conduction in a MIL-53(Al) Metal–Organic Framework: Confinement versus Host/Guest Interaction

2. Multiscale Model for a Metal–Organic Framework: High-Spin Rebound Mechanism in the Reaction of the Oxoiron(IV) Species of Fe-MOF-74

3. Rational Design of a Low-Cost, High-Performance Metal–Organic Framework for Hydrogen Storage and Carbon Capture

4. Spectral Tuning in Visual Pigments: An ONIOM(QM:MM) Study on Bovine Rhodopsin and its Mutants

5. Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

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