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Coarsening Kinetics of Complex Macromolecular Architectures in Bad Solvent
(MDPI, 2020-03-02)
This study reports a general scenario for the out-of-equilibrium features of collapsing polymeric architectures. We use molecular dynamics simulations to characterize the coarsening kinetics, in bad solvent, for several ...
Polycyclic aromatic chains on metals and insulating layers by repetitive [3+2] cycloadditions
(Nature Publishing, 2020-03-20)
The vast potential of organic materials for electronic, optoelectronic and spintronic devices entails substantial interest in the fabrication of -conjugated systems with tailored functionality directly at insulating ...
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite system
(American Institute of Physics, 2020)
Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging ...
Electron-phonon-driven three-dimensional metallicity in an insulating cuprate
(National Academy of Sciences, 2020-03-24)
The role of the crystal lattice for the electronic properties of cuprates and other high-temperature superconductors remains controversial despite decades of theoretical and experimental efforts. While the paradigm of ...
Study of the Geometry and Electronic Structure of Self-Assembled Monolayers on the Au(111) Surface
(2009-01-23)
[EN]A study of the geometries and electronic properties of organic molecular thin films adsorbed on Au(111) has been presented in this thesis. It contains DFT-based first principles calculations, that have been compared ...
Bottom-up Fabrication and Atomic-Scale Characterization of Triply Linked, Laterally π-Extended Porphyrin Nanotapes
(Wiley, 2021-07-12)
Porphyrin nanotapes (Por NTs) are promising structures for their use as molecular wires thanks to a high degree of pi-conjugation, low HOMO-LUMO gaps, and exceptional conductance. Such structures have been prepared in ...
Interactions between Reduced Graphene Oxide with Monomers of (Calcium) Silicate Hydrates: A First-Principles Study
(MDPI, 2021-08-31)
Graphene is a two-dimensional material, with exceptional mechanical, electrical, and thermal properties. Graphene-based materials are, therefore, excellent candidates for use in nanocomposites. We investigated reduced ...
Pitfalls on evaluating pair exchange interactions for modelling molecule-based magnetism
(Royal Society of Chemistry, 2021-09-07)
Molecule-based magnetism is a solid-state property that results from the microscopic interaction between magnetic centres or radicals. The observed magnetic response is due to unpaired electrons whose coupling leads to a ...
Nature of the Dirac gap modulation and surface magnetic interaction in axion antiferromagnetic topological insulator MnBi2Te4A
(Nature, 2020-08-06)
Modification of the gap at the Dirac point (DP) in axion antiferromagnetic topological insulator MnBi2Te4 and its electronic and spin structure have been studied by angle- and spin-resolved photoemission spectroscopy (ARPES) ...
Theoretical Treatment of Single-Molecule Scanning Raman Picoscopy in Strongly Inhomogeneous Near Fields
(Wiley, 2021-02)
Tip-enhanced Raman spectroscopy (TERS) of a single molecule is commonly described by considering the change in the polarizability of the molecule with respect to a normal coordinate induced by homogeneous illumination. ...