Electronic structures and spectra of symmetric meso-substituted porphyrin: DFT and TDDFT-PCM investigations

Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation

(2009) Maurizia Palummo et al.   JOURNAL OF CHEMICAL PHYSICS

A density functional theory study on photophysical properties of red light-emitting materials: Meso-substituted porphyrins

(2009) Xue-feng Ren et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

Substituent Effect on the Meso-Substituted Porphyrins: Theoretical Screening of Sensitizer Candidates for Dye-Sensitized Solar Cells

(2009) Ruimin Ma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular modeling of porphyrin-based conjugates and subphthalocyanine aggregates

(2009) Víctor R. Ferro et al.   JOURNAL OF PORPHYRINS AND PHTHALOCYANINES

The Molecular Mechanism of the Catalase Reaction

(2009) Mercedes Alfonso-Prieto et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical study of intermolecular interactions in meso-tetraphenylporphyrin diacid dimer (H4TPPCl2)2

(2009) Yan-Ping Ma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Can phthalocyanines and their substituted α-para-(methoxy)phenyl derivatives act as photosensitizers in photodynamic therapy? A TD-DFT study

(2009) Angelo Domenico Quartarolo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study

(2009) Roberto Improta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Singlet and Triplet Excited States and Intersystem Crossing in Free-Base Porphyrin: TDDFT and DFT/MRCI Study

(2008) Serhiy Perun et al.   CHEMPHYSCHEM

Calculation of One-Photon and Two-Photon Absorption Spectra of Porphyrins Using Time-Dependent Density Functional Theory

(2008) Paul N. Day et al.   Journal of Chemical Theory and Computation

Excited States of Porphyrin Macrocycles

(2008) Laura Moroni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

TD-DFT Studies on Hematoporphyrin and Its Dimers

(2008) A. Suvitha et al.   MATERIALS TRANSACTIONS

DFT/TD-DFT molecular design of porphyrin analogues for use in dye-sensitized solar cells

(2008) Mannix P. Balanay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation