Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy)
Authors (first, second and last of 4)
Collection
CHITEL 2015 - Torino - Italy
CHITEL 2015 - Torino - Italy
Articles (40 in this collection)
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Relativistic and electron correlation effects on NMR J-coupling of Sn and Pb containing molecules
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Choice of hybrid functional and basis set optimization to calculate the structural, electronic, mechanical, and vibrational properties of BaSnO3
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DFT modeling of plasma-assisted atomic layer deposition for Si(110) passivation: formation of boehmite-like chains as γ-Al2O3 precursors
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Insights into the value of statistical models and relativistic effects for the investigation of halogenated derivatives of fluorescent probes
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Investigating the properties of muchimangin B through comparisons with related and model structures
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Experimental and first-principles IR characterization of quercetin adsorbed on a silica surface
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Modeling the effects of Si-X (X = F, Cl) bonds on the chemical and electronic properties of Si-surface terminated porous 3C-SiC
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Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme
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Semiconducting and optical properties of selected binary compounds by linear response DFT+U and hybrid functional methods
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Stability of transient Cu+Aβ (1–16) species and influence of coordination and peptide configuration on superoxide formation
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The electronic states of the neutral vacancy in diamond: a quantum mechanical approach
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On the thermodynamic stability of the intermolecular association between Lewis acids and Lewis bases: a DFT study
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Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study
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Quantitative structure–activity relationships to predict sweet and non-sweet tastes
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Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulations
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Optimal-continuum and multicentered Gaussian basis sets for high-harmonic generation spectroscopy
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The key role of the sequential proton loss electron transfer mechanism on the free radical scavenging activity of some melatonin-related compounds
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Role of water in intramolecular proton transfer reactions of formamide and thioformamide
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Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations
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Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elements
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Energy, structure and topological characterization of the isomers of the 1/2 diacetyl/water complex
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