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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)
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. topics, each of which relates to the study of the radionuclide migration in f...
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
were investigated by density functional theory (DFT). Their 16 symmetrical diphenyl derivatives, among which two were synthesized, were studied, too. Vertical excitation energies were computed by time dependent (TD) DF...
CC - Organická chemie
- 2009 •
- 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
the approximations involved. The time-dependent DFT (TD-DFT) treatment of electronic transitions are discussed. Several detailed case studies demonstrate how DFT describes charge-transfer and TD-...
CG - Elektrochemie
- 2007 •
- 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)
Structure and absorption of Co(III) azo complex dyes based on pyrrolinone esters: DFT and TD DFT study
octahedral Co(III) azo complexes was studied. Quantum chemical calculations based on density functional theory (DFT) relate well with E-azo con?guration of ligands with coordinated nitrogen atoms coming solely from phenolic residue...
CC - Organická chemie
- 2014 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Electronic Excitations in Fischer-Type Cr and W Aminocarbene Complexes: A Combined ab Initio and Experimental Study
of Fischer-type Cr and W aminocarbene complexes was studied experimentally by UV?vis spectroscopy and theoretically by comparative ab initio SA-CASSCF/MS-CASPT2 and TD-DFT and their variations caused by substitution effect...
CF - Fyzikální chemie a teoretická chemie
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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)
Adsorption behaviour on silver nanocolloids at various concentrations of a bioactive therapeutic derivative of methylhydrazine: Experimental, DFT and molecular docking investigations
Functional Theory (DFT), Time Dependent (TD)-DFT and Surface Enhanced Raman Scattering (SERS) studies were reported for the adsorption of BMC on silver hydrosols. SERS process. TD-DFT predicts a ...
Pharmacology and pharmacy
- 2023 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
SERS spectroscopy for the therapeutic N-butyl-2-isonicotinoylhydrazine-1-carboxamide in silver nanocolloids at different concentrations: Experimental and DFT investigations
SERS at different concentrations and vibrational spectroscopic studies of N-butyl-2-isonicotinoylhydrazine-1-carboxamide (INC) are reported. DFT calculations based on silver cluster model and TD-DFT calculations su...
Pharmacology and pharmacy
- 2023 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
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