The effect of zinc ion on the absorption and emission spectra of glutathione derivative: Predication by ab initio and DFT methods

2012 ◽  
Vol 91 ◽  
pp. 307-313 ◽  
Author(s):  
Jianhua Liu ◽  
Jie Ma ◽  
Hua Zhang ◽  
Haijun Wang
Keyword(s):  
Ab Initio ◽  
Emission Spectra ◽  
Zinc Ion ◽  
Dft Methods ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Ab Initio And Dft

Ab initio simulation of pyrene spectra in water matrices

RSC Advances ◽  
2014 ◽  
Vol 4 (79) ◽  
pp. 42054-42065 ◽  
Author(s):  
A. Ya. Freidzon ◽  
R. R. Valiev ◽  
A. A. Berezhnoy
Keyword(s):  
Ab Initio ◽  
Emission Spectra ◽  
Large Cluster ◽  
Water Molecules ◽  
Ab Initio Simulation ◽  
Absorption And Emission ◽  
Water Ice ◽  
Absorption And Emission Spectra ◽  
Explicit Water

The absorption and emission spectra of free pyrene and pyrene in a water ice matrix were simulated ab initio with their vibronic profiles. Water ice was mimicked by a large cluster of explicit water molecules.

Ab initio calculation of energy levels of trivalent lanthanide ions

2018 ◽  
Vol 20 (21) ◽  
pp. 14564-14577 ◽  
Author(s):  
Alexandra Ya. Freidzon ◽  
Ilia A. Kurbatov ◽  
Vitaliy I. Vovna
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Lanthanide Complexes ◽  
Energy Levels ◽  
Emission Spectra ◽  
Lanthanide Ions ◽  
Computational Scheme ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Trivalent Lanthanide

A fully ab initio computational scheme employing CASSCF/XMCQDPT2/SO-CASSCF for the absorption and emission spectra of trivalent lanthanide complexes is presented.

Ab initio calculations on the local structure and the 4f–5d absorption and emission spectra of -doped YAG

2008 ◽  
Vol 128 (8) ◽  
pp. 1248-1254 ◽  
Author(s):  
Jose Gracia ◽  
Luis Seijo ◽  
Zoila Barandiarán ◽  
Daniel Curulla ◽  
Hans Niemansverdriet ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Local Structure ◽  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra

scholarly journals Ab Initio Potential Energy Surfaces for Both the Ground (X̃1A′) and Excited (A∼1A′′) Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr

2012 ◽  
Vol 2012 ◽  
pp. 1-20 ◽  
Author(s):  
Anyang Li ◽  
Sen Lin ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Energy ◽  
Electronic States ◽  
Emission Spectra ◽  
Basis Set ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Energy Surfaces

Ab initio potential energy surfaces for the ground (X̃1A′) and excited (A˜A′′1) electronic states of HSiBr were obtained by using the single and double excitation coupled-cluster theory with a noniterative perturbation treatment of triple excitations and the multireference configuration interaction with Davidson correction, respectively, employing an augmented correlation-consistent polarized valence quadruple zeta basis set. The calculated vibrational energy levels of HSiBr and DSiBr of the ground and excited electronic states are in excellent agreement with the available experimental band origins. In addition, the absorption and emission spectra of HSiBr and DSiBr were calculated using an efficient single Lanczos propagation method and are in good agreement with the available experimental observations.

scholarly journals Aromaticity and photophysics of tetrasila- and tetragerma-annelated tetrathienylenes as new representatives of the hetero[8]circulene family

2019 ◽  
Vol 21 (18) ◽  
pp. 9246-9254 ◽  
Author(s):  
G. V. Baryshnikov ◽  
R. R. Valiev ◽  
V. N. Cherepanov ◽  
N. N. Karaush-Karmazin ◽  
V. A. Minaeva ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Photophysical Behavior

The electronic structure, absorption and emission spectra, aromaticity and photophysical behavior of the recently synthesized tetrasilatetrathia[8]circulene and tetragermatetrathia[8]circulene compounds have been studied computationally.

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