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Calculations of Polarizabilities and their gradients for electron energy-loss spectroscopy
, the important role of the electric dipole polarizability tensor and its geometric derivatives in theoretical models of electron energy-loss spectra (EELS). The coupled basis set of atomic orbitals were used to calculate the po...
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations
In this paper we present calculations of the static polarizability and its derivatives for the adamantane molecule carried out at the density functional theory level using the B3LYP exchange-correlation functional and Sadlej's polar...
CF - Fyzikální chemie a teoretická chemie
- 2016 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Optimizing specific third-order polarizabilities and approaching the fundamental limit in donor substituted cyanoethynylethenes (CEE) molecules
We review the molecular third-order polarizability of a series of compact two-dimensional cyanoethynylethene derivatives and show that the best molecules have a nonlinearity that is only by a factor of 50 lower than the fundamental ...
CC - Organická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Role of Environmental Dynamic Polarizability in Static Excited State Properties of Embedded Molecular Systems: Application to Disordered Fluorographene Systems
properties of embedded systems. A quantum polarizable atom model is derived from a fullWe present an extension of the standard polarizable quantum mechanic/molecular, including frequency-dependent atomic polarizabiliti...
Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
- 2023 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane
We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the p...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- D •
- Link
Rok uplatnění
D - Stať ve sborníku
Výsledek na webu
Pressure in Molecular Simulations with Scaled Charges. 1. Ionic Systems
-independent molecular polarizability and derive formulas for pressure corrections within into account the effects of electronic polarizability. It has been assumed polarizable systems gives a good pressure match f...
Physical chemistry
- 2020 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Pion and kaon polarizability at CERN COMPASS
Pion and kaon polarizability at CERN COMPASS...
BF - Elementární částice a fyzika vysokých energií
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Characteristic Mode Decomposition of Polarizability Tensors
This abstract presents a method for evaluating four polarizability tensors using characteristic mode decomposition and scattering description based on the method of moments formulation of field integral equations. The method's precision is c...
Electrical and electronic engineering
- 2023 •
- D •
- Link
Rok uplatnění
D - Stať ve sborníku
Výsledek na webu
A polarizable three-site water model with intramolecular polarizability
The forgotten "atom dipole interaction model" in which several induced dipoles in a molecule can interact is investigated. This model leads to an anisotropic (tensor) polarizability of a molecule using only isotropic (scalar) atomic contribu...
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Electron polarizability of crystalline solids in quantizing magnetic fields and topological gap numbers
A theory of the static electron polarizability of crystals whose energy spectrum is modified by quantizing magnetic fields is presented.The polarizability is strongly effected by nondissipative Hall currents induced by the presence ...
BM - Fyzika pevných látek a magnetismus
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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