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Density functional theory prediction of the second-order hyperpolarizability of metalloporphines
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This article is published in The Journal of Physical Chemistry.The article was published on 1995-05-01. It has received 88 citations till now. The article focuses on the topics: Hyperpolarizability & Hybrid functional.read more
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Electronic structure and bonding in metal porphyrins, metal=Fe, Co, Ni, Cu, Zn
Meng-Sheng Liao,Steve Scheiner +1 more
TL;DR: In this paper, the electronic structure and bonding in metal meso-tetraphenyl porphines MTPP, M=Fe, Co, Ni, Cu, Zn has been carried out using a density functional theory method.
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Equilibrium Geometries and Electronic Structure of Iron-Porphyrin Complexes: A Density Functional Study
TL;DR: In this paper, the authors performed density functional theory (DFT) calculations of iron−porphyrin and its complexes with O2, CO, NO, and imidazole (Im).
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A DFT/TDDFT interpretation of the ground and excited states of porphyrin and porphyrazine complexes
TL;DR: In this article, a comprehensive treatment of the electronic excitation spectra of Mg, Zn and Ni complexes of porphyrin and porphyrazine using time-dependent density functional theory (TDDFT) is given.
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Role of the heme active site and protein environment in structure, spectra, and function of the cytochrome p450s.
Gilda H. Loew,Danni L. Harris +1 more
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Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins
TL;DR: The systems here presented clearly demonstrate that large CASSCF calculations are possible via FCIQMC-CASSCF without limitations on basis set size, and are scalable on massively parallel architectures.