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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 <...
CC - Organická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
A computationally feasible DFT/CCSD(T) correction scheme for the description of weakly interacting systems
clusters. This approach formally falls within the DFTD class of methods (empirically corrected DFT methods), however, there are several important differences between the DFTA computationally feasible DFT/...
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
International workshop: Blending the DFT-Based Multiple Scattering Greens’ Function Approach to Spectroscopies with Machine Learning
The workshop focuses on modern spectroscopic methods for studying quantum materials, with an emphasis on DFT and Green’s function approaches. Lectures cover photoelectron spectroscopy, multiple scattering, machine learning for elect...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2023 •
- W •
- Link
Rok uplatnění
W - Uspořádání workshopu
Výsledek na webu
Substituent Induced Rearrangement of Dewar Benzene Studied by DFT
Skeletal rearrangement of a series of substituted Dewar benzenes to biaryl products was studied with DFT method.
CC - Organická chemie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
The Use of DFT and HF/DFT Methods in the Structure and Energy Calculations of Cationic Transition Metal Containing Systems.
Annotation not available...
CF - Fyzikální chemie a teoretická chemie
- 1998 •
- C
Rok uplatnění
C - Kapitola v odborné knize
Hydrolysis of (un)saturated N-heterocyclic carbenes
The prediction of the structures of possible N-heterocyclic carbenes hydrolysis products was performed. All structures were optimized at RHF and at DFT level with B3LYP, O3LYP and B3PW91 functional. Infrared intensities at RHF and DFT
CA - Anorganická chemie
- 2011 •
- O
Rok uplatnění
O - Ostatní výsledky
Using DFT methods for the prediction of the structure and energetics of metal-binding sites in metalloproteins.
An example of the application of DFT methods for the quantitative estimates of complexation energies of several TM ions (Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ , Cd 2+ , and Hg 2+ ) in general metal-binding sites in metalloproteins is presen...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane
with special focus on DFT methods. The KT3, B3LYP, CAM-B3LYP, B97-2 and PBE0 DFT exchangeWe have compared the performance of density functional theory (DFT) using five function methods in the calculation ...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- D •
- Link
Rok uplatnění
D - Stať ve sborníku
Výsledek na webu
Calculation of energy level alignment and interface electronic structure in molecular junctions beyond DFT
methods beyond density-functional theory (DFT) to describe the interface electronic a first-principles approach for molecular junctions that extends the DFT+Σ method, an approximate scheme based on self-energy cor...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
DFT modeling of spectral and redox properties of di-and tetranuclear ruthenium transition metal complexes with bridging ligands
and tetrakis(4-styryl)ethene) were calculated by density functional (DFT) method. DFT method was used for calculations of IR frequencies in different oxidation states shell systems were assigned by TD DFT...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- D
Rok uplatnění
D - Stať ve sborníku
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