Computational and theoretical chemistry
- Label
- Computational and theoretical chemistry (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
- Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities (Articolo in rivista) (Prodotto della ricerca)
- Corrole dyes for dye-sensitized solar cells: The crucial role of the dye/semiconductor energy level alignment (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Influence of temperature and H2 adsorption on the structure of silica-supported gold subnanometer clusters (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Aqueous halide potentials from force matching of Car-Parrinello data (Articolo in rivista) (Prodotto della ricerca)
- Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy method (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Six questions on topology in theoretical chemistry (Articolo in rivista) (Prodotto della ricerca)
- Energetics of non-covalent interactions from electron and energy density distributions (Articolo in rivista) (Prodotto della ricerca)
- The excited state behavior of cytosine in the gas phase: A TD-DFT study (Articolo in rivista) (Prodotto della ricerca)
- Accurate computational prediction of the structural and vibrational properties of s-triazine derivatives in vacuo. A DFT approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green's Function Theory level (Articolo in rivista) (Prodotto della ricerca)
- Dispersion energy effects on methane interaction within zeolite straight micropores: a computational investigation (Articolo in rivista) (Prodotto della ricerca)
- Why is the bond multiplicity in C2 so elusive? (Articolo in rivista) (Prodotto della ricerca)
- Competition between structural motifs in gold-platinum nanoalloys (Articolo in rivista) (Prodotto della ricerca)
- What do the azobenzene oligomer helixes have to do with the Golden Ratio? (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases (Articolo in rivista) (Prodotto della ricerca)
- Structural, thermodynamic and electronic properties of Gallium(III) complexes with acetylacetone and Curcuminoidic core (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Alternative label
- Computational and theoretical chemistry. (literal)
- Language
- eng (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#issn
- 2210-271X (literal)
- Preferred label
- Computational and theoretical chemistry (literal)
- Publisher
- Elsevier Amsterdam : NLD (literal)
Incoming links:
- Rivista
- Dispersion energy effects on methane interaction within zeolite straight micropores: a computational investigation (Articolo in rivista) (Prodotto della ricerca)
- Aqueous halide potentials from force matching of Car-Parrinello data (Articolo in rivista) (Prodotto della ricerca)
- Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities (Articolo in rivista) (Prodotto della ricerca)
- Accurate computational prediction of the structural and vibrational properties of s-triazine derivatives in vacuo. A DFT approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Influence of temperature and H2 adsorption on the structure of silica-supported gold subnanometer clusters (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Corrole dyes for dye-sensitized solar cells: The crucial role of the dye/semiconductor energy level alignment (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green's Function Theory level (Articolo in rivista) (Prodotto della ricerca)
- First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Competition between structural motifs in gold-platinum nanoalloys (Articolo in rivista) (Prodotto della ricerca)
- Why is the bond multiplicity in C2 so elusive? (Articolo in rivista) (Prodotto della ricerca)
- The excited state behavior of cytosine in the gas phase: A TD-DFT study (Articolo in rivista) (Prodotto della ricerca)
- Energetics of non-covalent interactions from electron and energy density distributions (Articolo in rivista) (Prodotto della ricerca)
- Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases (Articolo in rivista) (Prodotto della ricerca)
- The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy method (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Six questions on topology in theoretical chemistry (Articolo in rivista) (Prodotto della ricerca)
- Structural, thermodynamic and electronic properties of Gallium(III) complexes with acetylacetone and Curcuminoidic core (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- What do the azobenzene oligomer helixes have to do with the Golden Ratio? (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
