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Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
We employ triple-resonance vibrational overtone excitation to access quasibound states of water from several fully characterized bound states of the molecule. Comparison of the measured dissociation spectra allows a rigorous assignment of rotational quantu ...
We present a systematic first-principles study of the equilibrium bond lengths, harmonic frequencies, dissociation energies, ground state symmetries, and spin state splittings of 22 diatomic molecules comprised of a first-row 3d transition-metal and a main ...
We investigated the performance of Hall sensors with different Co-C ratios, deposited directly in nanostructured form, using Co-2(CO)(8) gas molecules, by focused-electron or ion-beam-induced deposition. Due to the enhanced intergrain scattering in these g ...
The self-assembly properties of the proximal p-tert-butylcalix[4]dihydroquinone compound have been studied to investigate the role played by crystallization conditions in driving the formation of a previously reported cubic porous framework. In chloroform ...
We use the multiscale simulation approach, which combines the first-principles calculations and grand canonical Monte Carlo simulations, to comprehensively study the doping of a series of alkali (Li, Na, and K), alkaline-earth (Be, Mg, and Ca), and transit ...
The function of a peptide is intimately connected to its structure, which in solution is the result of the balance between non-covalent interactions within the molecule and the molecule-solvent interactions. Theory has the power to predict the properties o ...
Theoretical simulations are particularly well suited to investigate, at a molecular level, direct and indirect effects of ionising radiations in DNA, as in the particular case of irradiation by swift heavy ions such as those used in hadron therapy. In the ...
The glass transition behavior of hyperbranched polymer (HBP) molecules with suspensions of silica and glass particles up to the concentrated regime (25 vol %) was analyzed by modulated differential scanning calorimetry (MDSC). The reversing and nonreversin ...
Inspired by the basic processes of molecular biology, our previous studies resulted in defining a configurable molecule implementing self-replication and self-repair mechanisms made up of simple processes. The goal of our paper is to add error detection fe ...
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