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COMPUTATIONAL AND THEORETICAL CHEMISTRY
Journal
Identifier:
E205300
ISSN:
2210-271X
Overview
Overview
Outputs (22)
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Accurate computational prediction of the structural and vibrational properties of s-triazine derivatives in vacuo. A DFT approach
Academic Article
Aqueous halide potentials from force matching of Car-Parrinello data
Academic Article
Combining shape-changing with exchange moves in the optimization of nanoalloys
Academic Article
Competition between structural motifs in gold-platinum nanoalloys
Academic Article
Corrole dyes for dye-sensitized solar cells: The crucial role of the dye/semiconductor energy level alignment
Academic Article
Dispersion energy effects on methane interaction within zeolite straight micropores: a computational investigation
Academic Article
Energetics of non-covalent interactions from electron and energy density distributions
Academic Article
Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases
Academic Article
Exploring the energy landscape of PtxAu115-x nanoalloys
Academic Article
First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening
Academic Article
Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green's Function Theory level
Academic Article
Influence of temperature and H2 adsorption on the structure of silica-supported gold subnanometer clusters
Academic Article
Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy method
Academic Article
Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities
Academic Article
Reassessing spin-coupled (full generalized valence bond) descriptions of ozone using three-center bond indices
Academic Article
Six questions on topology in theoretical chemistry
Academic Article
Structural, thermodynamic and electronic properties of Gallium(III) complexes with acetylacetone and Curcuminoidic core
Academic Article
The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory
Academic Article
The excited state behavior of cytosine in the gas phase: A TD-DFT study
Academic Article
The nature of the lead-iodine bond in PbI2: A case study for the modelling of lead halide perovskites
Academic Article
What do the azobenzene oligomer helixes have to do with the Golden Ratio?
Academic Article
Why is the bond multiplicity in C2 so elusive?
Academic Article
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