Filters
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 transitionsThe state of art of the DFT
CG - Elektrochemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
The Influence of Window Sidelobes on DFT-based Multifreqency Signal Measurement
of multifrequency signal RMS value estimated by two DFT-based techniques (the "mainlobe method" and RMS value estimation using interpolated DFT). The RMS bias caused by window is applicable for all DFT based algor...
JA - Elektronika a optoelektronika, elektrotechnika
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Infrared Spectroscopy and DFT Calculations
density functional theory (DFT) and time-dependent DFT (TD-DFT) techniques. The lowest-DFT-CPCM calculations, which quite accurately reproduce the excited-state IR......
CG - Elektrochemie
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
New algorithm for spectral factorization and its practical application.
In this report a new algorithm is presented for the spectral factorization of a two-sided symmetric polynomial. The method is based on the discrete Fourier transform theory (DFT) and its relationship to the Z-transform. Involving DFT
BC - Teorie a systémy řízení
- 2001 •
- D
Rok uplatnění
D - Stať ve sborníku
A Cu(II) complex based on a Schiff base ligand derived from Ortho-vanillin: synthesis, DFT analysis and catalytic activities
by IR and UV–Visible spectroscopy techniques. Density functional theory (DFT) and TD-DFT studies provided further information on the structural features and electronic techniques. Structural analysis of CuL2 was c...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2023 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Computational analysis of solvent effects in NMR spectroscopy
Solvent effects for NMR spectroskopy were modeled on simple molecules using DFT and CPMD techniques, and discussed on experimental results....
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands
This review provides an overview of density functional theory (DFT and TCNX ligands. The DFT approach is used for the calculations of molecular structures, vibrational frequencies, electronic and electron paramagnetic resonance spec...
CG - Elektrochemie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Using ADZT for Signal Reconstruction
of an overlap-add (or overlap-save) technique. ADZT behaviour is compared to DFT behaviour. Unlike DFT synthesis vectors, the ADZT synthesis vectors are signal dependent combination of the DFT base vectors. This f...
JA - Elektronika a optoelektronika, elektrotechnika
- 2013 •
- D •
- Link
Rok uplatnění
D - Stať ve sborníku
Výsledek na webu
PyVEx
Free open-source software PyVEx (Python Virtual Extensometers) is designed to evaluate displacement of image subsets by using DFT-based subpixel image correlation. Nežerka and P. Havlásek: A lightweight DFT-based approach to the opt...
Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
- 2021 •
- R •
- Link
Rok uplatnění
R - Software
Výsledek na webu
Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions
is approximated by local and nonlocal density functional theory (DFT) models commonly used by general full tensor components. Furthermore, we propose a robust and stable technique of several selected DFT potentials is test...
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
- 1 - 10 out of 55 227