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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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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 counte...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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 a first-principles approach for molecular junctions that extends the DFT+Σ method orbitals not only on the molecular...
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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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 •
- 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-orbit coupling. This method will be widely applicable for the construction quantum information devices, it is important to...
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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Quantification of molecular orbitals based on projection operators: Methodological development and applications to basicity prediction of organic compounds in the gas phase
, a method was developed using the localization degree Gamma(FERMO) parameter based on projection operators to quantify the localization of molecular orbitals. This new method......
Physical chemistry
- 2019 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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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 developed a method for measuring current-volt...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2024 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF
We have implemented a complete active space configuration interaction method (CASCI) based on floating occupation molecular orbitals (FOMOs) at the ab initio level. The performance of this FOMO-CASCI method was inv...
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Structures, electronic properties, reactivity and dynamic studies of three new polyoxometalate compounds
the frontier molecular orbitals, molecular electrostatic potential, thermodynamic properties and local ionization potential were mentioned. We also conducted molecular synthesized using a solution method ...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2018 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Minimal model of inelastic tunneling of vibrating magnetic molecules on superconducting substrates
of the highest-occupied molecular orbital of the anionic PbPc1- shows the best agreement with the experimental reference among other molecular charge states and orbitals. The method allowsWe present an ef...
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
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