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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 O...
Organic chemistry
- 2020 •
- Jimp •
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Jimp - Článek v periodiku v databázi Web of Science
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Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism
Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm within the local-orbital density functional theory code FIREBALL, suitable for the computational st...
BM - Fyzika pevných látek a magnetismus
- 2015 •
- Jx •
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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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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Calculation of non-adiabatic coupling vectors in a local-orbital basis set
In this paper we analyze the calculation of non-adiabatic coupling vectors in a basis set of local orbitals and derive an expression to calculate them in a practical and computationally efficient way. Some examples of the application of this...
BM - Fyzika pevných látek a magnetismus
- 2013 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Mechanism and Application of Magnetic Anisotropy of a Single-Molecule Magnet Modulated by a Molecular Junction
functional theory calculations, we systematically studied the spin-orbit coupling effect in the Cu-nickelocene-Cu magnetic molecular junction, and clarified the strain effect in the hybrid molecular orbitals
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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Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation
theory [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ] methods have been carried out to calculate electronic energy and investigate the molecular electronic structure and visualisethe electron density and molecular orbi...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism
implementation of a molecular dynamics with electronic transitions algorithm within the local-orbital density functional theory code FIREBALL, suitable for the computational studyThe computational simulation of photo-induc...
Electrical and electronic engineering
- 2015 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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A Quantitative Molecular Orbital Perspective of the Chalcogen Bond
mechanism based on quantitative Kohn-Sham molecular orbital (KS-MO) theory relativistic density functional theory at ZORA-M06/QZ4P. Our purpose is twofold: (i providing significantly to the bond strength, these
Analytical chemistry
- 2021 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Origin of the Conformational Modulation of the 13C NMR Chemical Shift of Methoxy Groups in Aromatic Natural Compounds
The interpretation of nuclear magnetic resonance (NMR) parameters is essential to understanding experimental observations at the molecular and supramolecular levels and to designing new and more efficient molecular probes. In many a...
CF - Fyzikální chemie a teoretická chemie
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Interpretation of Indirect Nuclear Spin_Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals
calculated for the individual isomers and analyzed by using density functional theory to break down the CDD into contributions from Boys or Pipek_Mezey localized molecular orbitals (LMOs) has been developed. A similar appr...
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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