An ab initio and TD-DFT study of solvent effect contributions to the electronic spectrum of Nile Red Patrick Owen Tuck, Robert Christopher Mawhinney and Manit Rappon, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902528f Towards a gauge invariant method for molecular chiroptical properties in TDDFT Daniele Varsano, Leonardo A. Espinosa-Leal, Xavier Andrade, Miguel A. L. Marques, Rosa di Felice an...

An ab initio and TD-DFT study of solvent effect contributions to the electronic spectrum of Nile Red Patrick Owen Tuck, Robert Christopher Mawhinney and Manit Rappon, Phys. Chem. Chem. Phys., 2009 DOI: 10.1039/b902528f Towards a gauge invariant method for molecular chiroptical properties in TDDFT Daniele Varsano, Leonardo A. Espinosa-Leal, Xavier Andrade, Miguel A. L. Marques, Rosa di Felice an...

Neutral cyclometallated Pt(II) complexes [(C^Nt−Bu^Nt−Bu)Pt−R] (4–5) containing a bis-urea alkynyl (R) ligand have been prepared and fully characterized. The dichotomous nature of 4–5 makes it difficult to anticipate which interactions (hydrogen bonds, π−π stacking Pt⋅⋅⋅Pt) will dominate their assembly process. aggregation properties were thus probed by multifarious analytical (UV/Vis, FT-IR, N...

the research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. these materials are promising for optoelectronic device technology such as solar cells. on the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. the co...

[1]Zirconametalloarenophanes [Cr(η(5)-C(5)H(4))ZrCp'(2)(η(7)-C(7)H(6))] and [Mn(η(5)-C(5)H(4))ZrCp'(2)(η(6)-C(6)H(5))] (Cp' = C(5)H(4)(t)Bu) have been isolated for the first time. These species represent potential precursors en route to metal-enriched metallopolymers by ROP. The electronic structure was assessed by means of UV-visible spectroscopy and TD-DFT calculations.

In this study, the conformational structure of tetra-protonated Adenosine 5’triphosphate molecule has been investigated using Spartan 08 package program with molecular dynamics method. Following analysis; geometry optimization, excited states, absorption and fluorescence (emission) spectra, orbitals, chemical hardness, electronic potential, electronegativity electrophilicity indexes were calcul...

Solar radiation is essential for the evolution of life on earth. radiation, including ultraviolet (UV), reaches earth's surface. The sun emits three types UV radiation: UVA, UVB, and UVC, which have beneficial harmful effects human body. most important benefit synthesis vitamin D in skin. However, UVB also causes direct photochemical damage to DNA. This study aimed investigate ability compound ...

We investigate the performance of a set recently introduced range-separated double-hybrid functionals, namely ?B2-PLYP, ?B2GP-PLYP, RSX-0DH, and RSX-QIDH models for hard-to-calculate excitation energies. compare with parent (B2-PLYP, B2GP-PLYP, PBE0-DH, PBE-QIDH) other (DSD-PBEP86) as well some most widely employed hybrid functionals (B3LYP, PBE0, M06-2X, ?B97X). For this purpose, we select num...