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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 top...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Femtosecond Dynamics in the Anisotropy of Emission in Ring Molecular Systems
Ring molecular systems of 18 pigments resembling the B850 ring of bacteriochlorophylls within the LH2 units of the purple bacterium Rhodopseudomonas acidophila are studied. Using the reduced density matrix formalism femtose...
BE - Teoretická fyzika
- 2004 •
- M
Rok uplatnění
M - Uspořádání konference
Cross-link density of polymer matrix in particulate composites
Cross-link density of polymer matrix in particulate composites...
CD - Makromolekulární chemie
- 2004 •
- D
Rok uplatnění
D - Stať ve sborníku
Understanding the structure of complex multidimensional wave functions. A case study of excited vibrational states of ammonia
Generalization of an earlier reduced-density-matrix-based vibrational assignment algorithm is given, applicable for systems exhibiting both large-amplitude motions, including tunneling, and degenerate vibrational modes. The...
Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to ca...
Physical chemistry
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States
transition reduced density matrix (TRDM) and second, the computational complexity scales to the XMS rotation. In addition, the state-specific fourth-order reduced density matrix the density
Physical chemistry
- 2017 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Bandwidth matrix selectors for multivariate kernel density estimation
The most important factor in multivariatte kernel density estimation is a choice of a bandwidth matrix. A method for data driven selectors of full bandwidth matrice is proposed....
BB - Aplikovaná statistika, operační výzkum
- 2012 •
- O
Rok uplatnění
O - Ostatní výsledky
Discussion on the peculiar behavior of polyolefins filled with nano-sized silica
- and high-density polyethylene (HDPE, LDPE) and isotactic polypropylene (PP) modified, differential scanning calorimetry, optical microscopy and density measurements were carried as nanocomposite morphology. It was demonstrated tha...
CD - Makromolekulární chemie
- 2007 •
- D
Rok uplatnění
D - Stať ve sborníku
Bandwidth matrix selectors for multivariate kernel density estimation
Multivariate kernel density estimators have become a common tool for empirical studies. These estimators depend on the choice of a crucial parameter -- the bandwidth matrix. In this paper, we propose an extension of the iterative me...
BA - Obecná matematika
- 2014 •
- C
Rok uplatnění
C - Kapitola v odborné knize
Kernel Density Gradient Estimate
The aim of this contribution is to develop a method for a bandwidth matrix choice for kernel estimate of the first partial derivatives of the unknown density....
BB - Aplikovaná statistika, operační výzkum
- 2011 •
- D •
- Link
Rok uplatnění
D - Stať ve sborníku
Výsledek na webu
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