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Dynamical Theory of Parametric X-ray Radiation
Previous chapters demonstrate a close analogue between the theory of parametric X-ray radiation (PXR) in thin crystals and the kinematic theory of...
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Radiation from a Charged Particle in Periodic Media: Classical Theory
The method of pseudophotons, considered in the previous chapter, is convenient for qualitative analysis of parametric X-ray radiation (PXR). PXR in...
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Prospective Applications of PXR
The previous chapters concern the fundamental properties of PXR, which have been experimentally observed and theoretically explained. The most recent...
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Electromagnetic Radiation from a Charged Particle in Crystals: Qualitative Consideration
Electromagnetic radiation caused by motion of a charged particle has been studied for more than 100 years. It was firmly believed for an appreciable...
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General Theory of Superexchange in Molecules
After recalling the basic physical backgrounds, we examine the concept of magnetic orbital, which is very useful for treating the mechanism of...
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Preparation of Novel Materials Using SMMs
Magnetic hysteresis is considered a distinctive feature of bulk magnetic materials, where it arises from long-range ordering and irreversible...
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Single-Chain Magnets:Theoretical Approach and Experimental Systems
Recently, a new class of nano-magnets has been discovered and called single-chain magnets (SCMs) by analogy to the single-molecule magnets (SMMs)....
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Synthesis of Single-molecule Magnets Using Metallocyanates
Cyanometallate building blocks are inert and stable molecules that may act as ligands towards metal complexes. A stepwise approach allows...
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High-Resolution PXR Experiments
The PXR experiments discussed in the previous chapter are referred to as low-resolution scale (LRS) measurements, according to the classification in...
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PXR from Nonrelativistic Electrons
The observation of parametric X-ray radiation (PXR) from ultrarelativistic electrons with energy E ≥ 50 MeV, considered in the preceding chapters,...
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Synthesis of 3d Metallic Single-Molecule Magnets
The phenomenon of single-molecule magnetism was established in the early 1990s with the cluster [Mn 12...
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Spectroscopy of Single-Molecule Magnets
A review of spectroscopic studies of single-molecule magnets (SMMs) is presented, covering Electron Paramagnetic Resonance (EPR; field and...
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Interpretation of Experimental Results
Experimental studies of PXR have been performed in a wide range of electron energies. As already mentioned in Sect. 1.4, PXR was first experimentally...
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Product state-resolved reactive scattering calculations using stair shaped grids in hyperspherical coordinates for the quantum wave packet method
Efficient calculations of the quantum product state-resolved differential cross sections play a crucial role in unraveling the dynamics of a chemical...
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Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study
Model reaction of the formation of aliphatic polyureas—the reaction of O-methyl-N-methylcarbamate with methylamine was studied at the M06 and B3LYP...
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Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study
Quantum dots (QDs) have attracted significant interest because of their tunable bandgaps, which enable numerous applications in fields such as...
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Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study
In this study, the geometric and electronic properties of Ti2CO2 and Ti2CO2/G heterostructures as anode materials for sodium-ion batteries were...
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Energy calculations for sodium vs. potassium on a prokaryotic voltage-gated sodium channel: a quantum-chemical study
The selectivity of the sodium channel has been the subject of numerous experimental and theoretical studies. In this work, this problem is approached...
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On the Spin-Coupled description of the pi system of the cyclopentadienyl anion
It is well-known that the Spin-Coupled (SC) description of the cyclopentadienyl anion is problematic. A converged six electrons in six orbitals SC...
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Transformation to a geminal basis and stationary conditions for the exact wave function therein
We show the transformation from a one-particle basis to a geminal basis, transformations between different geminal bases demonstrate the Lie algebra...