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Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review
Molecular orbitals are critical in the rationalization of several chemical reactions. Thus, the frontier molecular orbital theory, proposed by Fukui's group, postulated the importance of the Highest Occupied <...
Organic chemistry
- 2020 •
- Jimp •
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Jimp - Článek v periodiku v databázi Web of Science
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Calculation of transition matrix elements by nonsingular orbital transformations
A general strategy is described for the evaluation of transition matrix elements between pairs of full class CI wave functions built up from mutually nonorthogonal molecular orbitals. A new method is proposed for the counter-transfo...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Quantum Chemistry beyond Born–Oppenheimer Approximation on a Quantum Computer: A Simulated Phase Estimation Study
We present an efficient quantum algorithm for beyond-Born–nOppenheimer molecular energy computations. Our approachncombines the quantum full configuration interaction methodnwith the nuclear orbital plus
CF - Fyzikální chemie a teoretická chemie
- 2016 •
- Jx •
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Theoretical model for multiorbital Kondo screening in strongly correlated molecules with several unpaired electrons
extended molecular orbitals with unpaired electrons. We introduce a perturbative model. In addition, we introduce the concept of Kondo orbitals as molecular orbitals associated channels involving charged ...
Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
- 2024 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Calculation of energy level alignment and interface electronic structure in molecular junctions beyond DFT
structure and alignment of frontier molecular orbitals accurately. Here we describe orbitals not only on the molecular subspace but on the whole junction Hamiltonian molecular orbitals and juncti...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2021 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Mechanism and Application of Magnetic Anisotropy of a Single-Molecule Magnet Modulated by a Molecular Junction
in the hybrid molecular orbitals are the key factors to determine the strength of the spin quantum information devices, it is important to explore the influence of the molecular functional theory calculations, we systemati...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2022 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Molecular orbital calculations to describe microbial reductive dechlorination of polychlorinated dioxins.
CC - Organická chemie
- 1998 •
- Jx
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Resolving molecular frontier orbitals in molecular junctions with kHz resolution
of frontier molecular orbitals and their electronic coupling to the electrodes play a key role in determining the conductance of nanoscale molecular circuits. Here, we with atomistic simulations, enabled us to characterize...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2024 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Molecular orbital calculations to describe microbial reductive dechlorination of polychlorinated dioxins.
N/A...
CC - Organická chemie
- 1998 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Optimized atomic-like orbitals fo first-principles tight-binding molecular dynamics
We analyze the optimiation of atomic-like minimal basis sets for the hydrocarbons and for materials made up only of C atoms, e.g. C-nanotubes...
BM - Fyzika pevných látek a magnetismus
- 2007 •
- Jx
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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