CASSCF-based explicit ligand field models clarify the ground state electronic structures of transition metal phthalocyanines (MPc; M = Mn, Fe, Co, Ni, Cu, Zn)

Ground and excited states of zinc phthalocyanine, zinc tetrabenzoporphyrin, and azaporphyrin analogs using DFT and TDDFT with Franck-Condon analysis

(2015) Rebekah F. Theisen et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic contributions to the valence band photoelectron spectra of metal-free, iron and manganese phthalocyanines

(2015) I. Bidermane et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Mixed configuration ground state in iron(II) phthalocyanine

(2015) Javier Fernández-Rodríguez et al.   PHYSICAL REVIEW B

The effect of ascorbic acid on the photophysical properties and photodynamic therapy activities of zinc phthalocyanine-single walled carbon nanotube conjugate on MCF-7 cancer cells

(2015) Racheal O. Ogbodu et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Crystal fields of porphyrins and phthalocyanines from polarization-dependent 2p-to-3d multiplets

(2014) Phillip S. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine

(2014) Iulia Emilia Brumboiu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ligand field parameters and the ground state of Fe(II) phthalocyanine

(2013) M. D. Kuz'min et al.   JOURNAL OF CHEMICAL PHYSICS

Photophysics and spectroscopic properties of zinc phthalocyanine revisited using quantum chemistry

(2013) Leonardo T. Ueno et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Magnetic, electronic, and vibrational properties of metal and fluorinated metal phthalocyanines

(2013) O. I. Arillo-Flores et al.   PHYSICAL REVIEW B

Franck-Condon simulation of vibrationally resolved optical spectra for zinc complexes of phthalocyanine and tetrabenzoporphyrin including the Duschinsky and Herzberg-Teller effects

(2012) Meiyuan Guo et al.   JOURNAL OF CHEMICAL PHYSICS

Transition metal phthalocyanines: Insight into the electronic structure from soft x-ray spectroscopy

(2012) T. Kroll et al.   JOURNAL OF CHEMICAL PHYSICS

Modification of the 3d-Electronic Configuration of Manganese Phthalocyanine at the Interface to Gold

(2012) F. Petraki et al.   Journal of Physical Chemistry C

Electronic configuration of Mn ions in the - molecular ferromagnet -Mn phthalocyanine studied by soft X-ray magnetic circular dichroism

(2012) T. Kataoka et al.   SOLID STATE COMMUNICATIONS

Identification of the electronic states of manganese phthalocyanine close to the Fermi level

(2011) M. Grobosch et al.   CHEMICAL PHYSICS LETTERS

Unoccupied states in Cu and Zn octaethyl-porphyrin and phthalocyanine

(2011) Peter L. Cook et al.   JOURNAL OF CHEMICAL PHYSICS

Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study

(2011) Barbara Brena et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure of copper phthalocyanine fromG0W0calculations

(2011) Noa Marom et al.   PHYSICAL REVIEW B

Mixed-valence behavior and strong correlation effects of metal phthalocyanines adsorbed on metals

(2011) S. Stepanow et al.   PHYSICAL REVIEW B

Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

(2010) J. M. García-Lastra et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic properties of transition metal phthalocyanines: The impact of the central metal atom (d5–d10)

(2010) M. Grobosch et al.   ORGANIC ELECTRONICS

Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(ii) complexes

(2009) Mahesh Sundararajan et al.   DALTON TRANSACTIONS

What determines the performance of metal phthalocyanines (MPc, M=Zn, Cu, Ni, Fe) in organic heterojunction solar cells? A combined experimental and theoretical investigation

(2009) Ingmar Bruder et al.   ORGANIC ELECTRONICS

Ab initiocalculated XANES and XMCD spectra of Fe(II) phthalocyanine

(2009) Michael D. Kuz’min et al.   PHYSICAL REVIEW B

Density functional theory of transition metal phthalocyanines, II: electronic structure of MnPc and FePc—symmetry and symmetry breaking

(2008) Noa Marom et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Photodynamic Therapy: Porphyrins and Phthalocyanines as Photosensitizers

(2008) Leonardo Marmo Moreira et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Full electronic excitation spectrum of condensed manganese phthalocyanine

(2008) R. Kraus et al.   CHEMICAL PHYSICS LETTERS

Magnetic Circular Dichroism of Phthalocyanine (M = Mg, Zn) and Tetraazaporphyrin (M = Mg, Zn, Ni) Metal Complexes. A Computational Study Based on Time-Dependent Density Functional Theory

(2008) G. A. Peralta et al.   INORGANIC CHEMISTRY

Electronic structure of copper phthalocyanine: A comparative density functional theory study

(2008) Noa Marom et al.   JOURNAL OF CHEMICAL PHYSICS

Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc

(2008) Wei Wu et al.   PHYSICAL REVIEW B