Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

Accurate Prediction of the Electronic Properties of Low-Dimensional Graphene Derivatives Using a Screened Hybrid Density Functional

(2011) Veronica Barone et al.   ACCOUNTS OF CHEMICAL RESEARCH

Vanadyl(IV) complexes of 4-alkoxy substituted [N,O] donor salicylaldimine Schiff bases derived from chloro-/nitro-aniline: synthesis, mesomorphism, and DFT study

(2011) Chira R. Bhattacharjee et al.   JOURNAL OF COORDINATION CHEMISTRY

Interaction between Atomic Lanthanide Impurities and Ultrashort Carbon Nanotubes of the Zigzag Type

(2011) Jianhua Wu et al.   Journal of Physical Chemistry C

Synthesis and characterization of trivalent metal porphyrin with NCS ligand for application in dye-sensitized solar cells

(2011) Na Xiang et al.   SOLAR ENERGY MATERIALS AND SOLAR CELLS

Theoretical studies on the structures and vibrational spectra of Ni, Pd, and Pt phthalocyanines

(2011) Zhongqiang Liu et al.   VIBRATIONAL SPECTROSCOPY

A study on the electronic and charge transfer properties in tin phthalocyanine (SnPc) derivatives by density functional theory

(2011) Ahmad Irfan et al.   Computational and Theoretical Chemistry

Electronic, optical and charge transfer properties of α,α′-bis(dithieno[3,2-b:2′,3′- d]thiophene) (BDT) and its heteroatom-substituted analogues

(2011) Ahmad Irfan et al.   Computational and Theoretical Chemistry

Research Front Essay: Forensic Chemistry

(2010) James Robertson   AUSTRALIAN JOURNAL OF CHEMISTRY

Structures and properties of 1,8,15,22-tetrasubstituted phthalocyaninato zinc and nickel complexes: Substitution and axially coordination effects study based on density functional theory calculations

(2010) Liang Wan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Push–pull effect on the charge transfer, and tuning of emitting color for disubstituted derivatives of mer-Alq3

(2009) Ahmad Irfan et al.   CHEMICAL PHYSICS

Theoretical investigations of the charge transfer characteristics in dichlorotitanium phthalocyanine (TiCl2Pc) and tin phthalocyanine (SnPc)

(2009) Ahmad Irfan et al.   CHEMICAL PHYSICS LETTERS

A theoretical interpretation and screening of porphyrin sensitizer candidates with anticipated good photo-to-electric conversion performances for dye-sensitized solar cells

(2009) Ruimin Ma et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Tuning the optical properties of ZnTPP using carbonyl ring fusion

(2009) Deidre M. Cleland et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Phthalocyanines: From outstanding electronic properties to emerging applications

(2008) Christian G. Claessens et al.   CHEMICAL RECORD

Substituent Effects in Pentacenes: Gaining Control over HOMO−LUMO Gaps and Photooxidative Resistances

(2008) Irvinder Kaur et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhance the Optical Absorptivity of Nanocrystalline TiO2Film with High Molar Extinction Coefficient Ruthenium Sensitizers for High Performance Dye-Sensitized Solar Cells

(2008) Feifei Gao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Alignment of the dye’s molecular levels with the TiO2band edges in dye-sensitized solar cells: a DFT–TDDFT study

(2008) Filippo De Angelis et al.   NANOTECHNOLOGY

High-performance dye-sensitized solar cells based on solvent-free electrolytes produced from eutectic melts

(2008) Yu Bai et al.   NATURE MATERIALS

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