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Hydrogen Bond versus Anti-Hydrogen Bond: A Comparative Analysis Based on the Electron Density Topology.
Original scientific paper dealing with Hydrogen Bond versus Anti-Hydrogen Bond: A Comparative Analysis Based on the Electron Density Topology....
CF - Fyzikální chemie a teoretická chemie
- 1999 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Do the Structural Changes Defined by the Electron Density Topology Necessarily Affect the Picture of the Bonding?
of the possible impact of the changes in the topology of electron density induced shown that irrespective of the dramatic changes in the topology of electron density......
CC - Organická chemie
- 2009 •
- Jx
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
EDMA: a computer program for topological analysis of discrete electron densities. Journal of Applied Crystallography. Roč. 45, Part 3 (2012), 575-580
. UT WOS:000304402500027. Anotace:EDMA is a computer program for topological analysis of discrete electron densities according to Bader´s theory of atoms in molecules. It locatescritical points of the electron ...
BM - Fyzika pevných látek a magnetismus
- 2012 •
- O
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O - Ostatní výsledky
Electronic states of zigzag graphene nanoribbons with edges reconstructed with topological defects
The energy spectrum and electronic density of states (DOS) of zigzag graphene nanoribbons with edges reconstructed with topological defects are investigated within is markedly changed in comparison to the pristine zz edge. ...
BE - Teoretická fyzika
- 2015 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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On the Density Matrix of Effectively Unpaired Electrons.
This Letter describes the relatioships between the density of effectively unpaired electrons and other tools as the cumulant of the second-order reduced density matrix and the statistical population analysis. A topologi...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Charge densities and topological analysis.
Lecture compares conventional X-ray diffraction analysis on single crystals with more precise techniques based on kappa-refinement and multipole refinement. The results that can be obtained from precise charge denstity studies and topological
CD - Makromolekulární chemie
- 2003 •
- D
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D - Stať ve sborníku
Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound
We have investigated the electronic band structure, Fermi surface topology calculations based on density functional theory (DFT) by means of the full-potential density approximation (LDA), generalized gradient appr...
BE - Teoretická fyzika
- 2014 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Tailoring topological order and pi-conjugation to engineer quasi-metallic polymers
Topological band theory predicts that a topological electronic phase transition between two insulators must proceed via closure of the electronic gap. Here, we use-dimensional (1D) polymers. By means of density...
Physical chemistry
- 2020 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B2O7 (M = Ca, Zn) compounds
The topology of the electron density for congruent melting oxyborate Bi2ZnOB2O6 and CaBi2B2O7 is studied in light of the theory of atoms in molecules. All the electron density critical points in the unit c...
BO - Biofyzika
- 2013 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Innovative Bidirectional Isolated High-Power Density On-Board Charge for Vehicle-to-Grid
isolated on-board charger of a high-power density. The power density of the realized. Due to the requirement to achieve a high-power density, a single-stage inverter topology was used. Regarding switching losses, ...
Automation and control systems
- 2022 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
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