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DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues
24 mutually isomeric and pi-isoelectronic linear polyacenes were investigated by density functional theory (DFT). Vertical excitation energies were computed by time dependent (TD) DFT and semiempirical ZINDO methods. Both m...
CC - Organická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
TD-DFT Modeling of the Circular Dichroism for a Tryptophan Zipper Peptide with Coupled Aromatic Residues
Circular Dichroism for a Tryptophan Zipper Peptide with Coupled Aromatic Residues was modeled using TD-DFT and related to experimental spectra....
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Electronic Excitations in Fischer-Type Cr and W Aminocarbene Complexes: A Combined ab Initio and Experimental Study
and their variations caused by substitution effects well. TD-DFT analysis of individual transitions spectroscopy and theoretically by comparative ab initio SA-CASSCF/MS-CASPT2 and TD-DFT calculations conf...
CF - Fyzikální chemie a teoretická chemie
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Spin- Orbit Treatment of UV- vis Absorption Spectra and Photophysics of Rhenium(I) Carbonyl-Bipyridine Complexes: MS-CASPT2 and TD-DFT Analysis
The lowest-lying spectral transitions in [ReX(CO)3(bpy)] (X = Cl, Br, I; bpy = 2,2'-bipyridine) complexes were calculated by means of spin-orbit time-dependent density functional theory (SO-TD-DFT) and spin-orbit multistate complete...
CG - Elektrochemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
The report on a development of advanced methods of the study of speciation and description of sorption of actinoids
in solution. TD-DFT method correctly interpreted only a part of absorption spectra (190 the two-component relativistic TD-DFT. by DFT theory. Interpretation of UV-VIS absorption spectra of uranyl-sulfate ...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- O
Rok uplatnění
O - Ostatní výsledky
DFT and TD DFT study of isomeric linear benzodifuranones, benzodipyrrolinones and their homologues
energies were computed by time dependent (TD) DFT and semiempirical ZINDO methods favours the TD DFT results to the ZINDO ones. were investigated by density functional theory (DFT). Their 16 symmetrical d...
CC - Organická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Interpretation of synchrotron radiation circular dichroism spectra of anionic, cationic, and zwitterionic dialanine forms
Electronic absorption and synchrotron radiation circular dichroism (SRCD) spectra of the anionic, cationic, and zwitterionic forms of L-alanyl-L-alanine (AA) in aqueous solutions were measured and interpreted by molecular dynamics (MD) and ab initio ...
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Modeling of charge-transfer transitions and excited states in d6 transition metal complexes by DFT techniques
theoretical background places DFT amongst quantum-chemical techniques and discusses the approximations involved. The time-dependent DFT (TD-DFT) treatment of electronic transitions and TD-DFT app...
CG - Elektrochemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Diatomics AB (A = Be, Mg; B=O, S) and oligomers thereof: A theoretical study
A quantum chemical study of title systems and some related species (CaO, SrO, BaO and BaPo) was performed by B3LYP, H.F., MP2, TD DFT, and SAC-CI procedures. Structural features of isomers, vibrational frequencies, population an...
CF - Fyzikální chemie a teoretická chemie
- 2005 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Influence of the Halogen Ligand on the Near UV/Visible Spectrum of [Ru(X) (Me)(CO)2(alpha-diimine)] (X=Cl, I; alpha-diimine=Me-DAB, iPr-DAB; DAB=1,4-diaza-1,3-butadiene): An ab initio and TD-DFT
The near-UV/visible electronic spectroscopy of [Ru(X)(Me)(CO)2(iPr-DAB)] (X = Cl or I; iPr-DAB = N,N''-di-isoPropyl-1,4-diaza-1,3-butadiene) is investigated through CASSCF / CASPT2 and TD-DFT calculations on the model complexes [Ru(...
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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