Excited States Behavior of Nucleobases in Solution: Insights from Computational Studies

2014 ◽  
pp. 329-357 ◽  
Author(s):  
Roberto Improta ◽  
Vincenzo Barone
Keyword(s):  
Excited States ◽  
Computational Studies

scholarly journals Understanding the Multiconfigurational Ground and Excited States in Lanthanide Tetrakis Bipyridine Complexes from Experimental and CASSCF Computational Studies

2019 ◽  
Vol 58 (18) ◽  
pp. 12083-12098 ◽  
Author(s):  
Robert L. Halbach ◽  
Grégory Nocton ◽  
Jorge I. Amaro-Estrada ◽  
Laurent Maron ◽  
Corwin H. Booth ◽  
...  
Keyword(s):  
Excited States ◽  
Computational Studies

Experimental and computational studies on the electronic excited states of nitrobenzene

2016 ◽  
Vol 184 ◽  
pp. 89-99 ◽  
Author(s):  
Sunanda Krishnakumar ◽  
Asim Kumar Das ◽  
Param Jeet Singh ◽  
Aparna Shastri ◽  
B.N. Rajasekhar
Keyword(s):  
Excited States ◽  
Computational Studies ◽  
Electronic Excited States

Optical properties of β-brominated meso-tetraphenylporphyrins: Comparative experimental and computational studies

2018 ◽  
Vol 22 (08) ◽  
pp. 646-657 ◽  
Author(s):  
Leila Alghooneh ◽  
Mortaza Eskandari ◽  
Saeed Zakavi ◽  
Reza Omidyan
Keyword(s):  
Optical Properties ◽  
Excited States ◽  
Density Functional ◽  
Fluorescence Spectra ◽  
Computational Studies ◽  
Functional Theory ◽  
Spectral Changes ◽  
Td Dft ◽  
Solvent Molecules ◽  
Derivatives Of

The UV-vis and fluorescence spectra of a series of [Formula: see text]-brominated derivatives of meso-tetraphenylporphyrin (H[Formula: see text]TPPBr[Formula: see text]; [Formula: see text] 0, 2, 4, 5, 6, 7, 8) were used to investigate the steroelectronic effects of bromine atoms on the optical properties of H[Formula: see text]TPP. The wavelength and intensity of the absorption and emission bands were found to be influenced by the bromine atoms. The degree of configuration interaction between the S[Formula: see text] and S[Formula: see text] excited states and fluorescence quantum yield and their dependence on the bromine atoms were also studied. Computational studies based on density functional theory and time-dependent density functional approach (DFT and TD-DFT) support and provide an explanation for the spectral changes associated with the bromination of H[Formula: see text]TPP. Furthermore, the solvent effect on the spectral properties of higher degrees of [Formula: see text]-bromination was attributed to the formation of relatively strong hydrogen bonds between their saddle-distorted porphyrin cores and the solvent molecules.

Excited states of 4-dimethylaminopyridines: Magnetic circular dichroism and computational studies

2003 ◽  
Vol 2 (3) ◽  
pp. 187-194 ◽  
Author(s):  
Izabela Szydłowska ◽  
Alexander Kyrychenko ◽  
Alexander Gorski ◽  
Jacek Waluk ◽  
Jerzy Herbich
Keyword(s):  
Circular Dichroism ◽  
Excited States ◽  
Magnetic Circular Dichroism ◽  
Computational Studies ◽  
Circular Dichroïsm

scholarly journals A Review on Photocatalytic Water Splitting

2021 ◽  
Vol 309 ◽  
pp. 01032
Author(s):  
Kushal Qanugo ◽  
Diotima Bose ◽  
K K Thakur
Keyword(s):  
Water Splitting ◽  
Excited States ◽  
Recent Progress ◽  
Review Paper ◽  
Clean Energy ◽  
High Yield ◽  
Computational Studies ◽  
New Methods ◽  
Profound Influence ◽  
Density Of Electrons

Light driven water splitting associated with hydrogen production is a promising technology and an ideal pro cess in order to furnish high yield of energy via renewable and clean energy sources as well as to lessen the consequences of global warming. In this review paper, thermodynamics for selective photocatalytic generation of hydrogen is focussed on. In fact, recent progress in photocatalysts, manufacture of innovative heterojunction establishments and factors exerting a profound influence on photocatalytic activity for dynamic preparation of H2 have been thrown light upon. The strategies to ameliorate various factors regarding photocatalytic splitting of water such as Z-scheme arrangements as well as impact of operating parameters like band gap, temperature, intensity of light, morphology, pH and sacrificial reagents have been discussed. Computational studies have provided new methods of approach so as to comprehend and anticipate the density of electrons of excited states and band structure of novel synthesized substances. It has the capability to lead to a pathway for cogent outline for effective photo catalysts required for splitting of water. The upcoming scope of research and prospective benefits of this field are also considered herein.

Computational studies on the ground and excited states of BrOOBr

2006 ◽  
Vol 124 (20) ◽  
pp. 204309 ◽  
Author(s):  
Yumin Li ◽  
Christopher K. Vo
Keyword(s):  
Excited States ◽  
Computational Studies

Vuv Spectra Y to Mo

1988 ◽  
Vol 102 ◽  
pp. 239
Author(s):  
M.S.Z. Chaghtai
Keyword(s):  
Excited States ◽  
Spectral Analyses ◽  
Vuv Spectra

Using R.D. Cowan’s computations (1979) and parametric calculations of Meinders et al (1982), old analyses are thoroughly revised and extended at Aligarh, of Zr III by Khan et al (1981), of Nb IV by Shujauddin et Chaghtai (1985), of Mo V by Tauheed at al (1985). Cabeza et al (1986) confirmed the last one largely.Extensive studies have been reported of the 1–e spectra, Zr IV (Rahimullah et al 1980; Acquista and Reader 1980), Nb V (Shujauddin et al 1982; Kagan et al 1981) and Mo VI (Edlén et al 1985). Some interacting 4p54d2levels of these spectra have been reported from our laboratory, also.Detailed spectral analyses of transitions between excited states have furnished complete energy values for J ≠ 1 levels of these spectra during 1970s and 80s. Shujauddin et al (1982) have worked out Nb VI and Tauheed et al (1984) Mo VII from our lab, while Khan et al (1981) share the work on Zr V with Reader and Acquista (1979).

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