Linear Scaling Constrained Density Functional Theory in CONQUEST
Author:
Affiliation:
1. London Centre for Nanotechnology and Department of Physics and Astronomy, University College London, Gower St, London, WC1E 6BT, United Kingdom
2. National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct100601n
Reference58 articles.
1. Structure of the photosynthetic reaction centre from Rhodobacter sphaeroides at 2.65 å resolution: cofactors and protein-cofactor interactions
2. Photosynthetic Reaction Center Mimicry of a “Special Pair” Dimer Linked to Electron Acceptors by a Supramolecular Approach: Self-Assembled Cofacial Zinc Porphyrin Dimer Complexed with Fullerene(s)
3. Electronic transport properties of free-base tape-porphyrin molecular wires studied by self-consistent tight-binding calculations
4. Mechanism of Charge Transport along Zinc Porphyrin-Based Molecular Wires
5. Porphyrins as light harvesters in the dye-sensitised TiO2 solar cell
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