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Subsystem density-functional theory

Published:2014-07 Issue:4 Volume:4 Page:325-362
ISSN:1759-0876
Container-title:Wiley Interdisciplinary Reviews: Computational Molecular Science
language:en
Short-container-title:WIREs Comput Mol Sci

Author:

Jacob Christoph R.¹,Neugebauer Johannes²

Affiliation:

1. Center for Functional Nanostructures and Institute of Physical Chemistry; Karlsruhe Institute of Technology (KIT); Karlsruhe Germany

2. Theoretische Organische Chemie, Organisch-Chemisches Institut; Westfälische Wilhelms-Universität Münster; Münster Germany

Funder

COST

Deutsche Forschungsgemeinschaft

Netherlands Organisation for Scientific Research (NWO)

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

Reference238 articles.

1. Fragmentation Methods: A Route to Accurate Calculations on Large Systems;Gordon;Chem Rev,2012

2. Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase;VandeVondele;J Chem Theory Comput,2012

3. Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems;König;Chem Phys Chem,2012

4. QM/MM Methods for Biological Systems;Senn;Top Curr Chem,2007

5. The ONIOM method: its foundation and applications to metalloenzymes and photobiology;Chung;WIREs Comput Mol Sci,2012

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3. Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model;Journal of Chemical Theory and Computation;2024-06-17

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