Decomposition of molecular properties
Author:
Affiliation:
1. KTH Royal Institute of Technology
2. School of Engineering Sciences in Chemistry
3. Biotechnology and Health
4. Department of Theoretical Chemistry and Biology
5. SE-106 91 Stockholm
Abstract
We review recent work on property decomposition techniques using quantum chemical methods and discuss some topical applications in terms of quantum mechanics-molecular mechanics calculations and the constructing of properties of large molecules and clusters.
Funder
Vetenskapsrådet
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP04340J
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3. Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules
4. Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method
5. Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method
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