Theoretical Chemistry accounts

Label

• Theoretical Chemistry accounts (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Theoretical Investigation on the Oxazaborolidine-Ketone Interaction in Small Model Systems (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The silicon carbonyls revisited: on the existence of a planar Si(CO)4 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Chemistry at surfaces: from ab initio structures to quantum dynamics (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Non-stationary states in chemistry (Articolo in rivista) (Prodotto della ricerca)
• Investigation of electric-field-gradient-induced birefringence in H2 and D2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• First-principle-based MD description of azobenzene molecular rods (Articolo in rivista) (Prodotto della ricerca)
• How polarization damping affects ion solvation dynamics. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• An integrated Computational Tool for the Study of the Optical Properties of Nanoscale Devices: Application to Solar Cells and Molecular Wires (Articolo in rivista) (Prodotto della ricerca)
• Coalescence of metastable states in chemical reactions: double poles of the scattering matrix and exceptional points (Articolo in rivista) (Prodotto della ricerca)
• An overview of the electronic structure in trigonal bipyramidal clusters of main elements or mixed with transition metals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Giant correlation effects in the photoelectron spectrum of Ni(C3H5)(2): clues from accurate calculation of ionization cross-sections (Articolo in rivista) (Prodotto della ricerca)
• A density functional theory study of bridging and terminal oxotitanium(IV) oligomeric and polymeric linear titanoxanes (Articolo in rivista) (Prodotto della ricerca)
• Measuring electron sharing between atoms in first-principle simulations (Articolo in rivista) (Prodotto della ricerca)
• UV-vis spectra of p-benzosemiquinone radical anion in solution by a TD-DFT/PCM approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab initio modeling of TiO2 nanosheets (Articolo in rivista) (Prodotto della ricerca)
• Protein folding simulations: combining coarse-grained models and all-atom molecular dynamics (Articolo in rivista) (Prodotto della ricerca)
• Computational NMR spectroscopy: reversing the information flow (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computation of protein pK's by an integrated DFT/PCM approach (Articolo in rivista) (Prodotto della ricerca)
• Low-lying electronic excitations and optical absorption spectra of the black dye sensitizer: A first-principles study (Articolo in rivista) (Prodotto della ricerca)
• Excited state properties of sizable molecules in solution: from structure to reactivity (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Potential Energy Surface and Kinetics of the Helix-Coil Transition in a 33-peptide. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Three-dimensional diabatic models for the pp * ® np * excited-state decay of uracil derivatives in solution (Articolo in rivista) (Prodotto della ricerca)
• The influence of simulation conditions in Molecular Dynamics investigations of model ß-sheet peptides (Articolo in rivista) (Prodotto della ricerca)
• A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine (Articolo in rivista) (Prodotto della ricerca)
• The localized Hartree-Fock method for a self-interaction free Kohn-Sham potential: applications to closed and open-shell molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Molecular dynamics, density functional and second-order Møller-Plesset theory study of the structure and conformation of acetylcholine in vacuo and in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by Time-Dependent DFT calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Evaluation of the Coulomb energy in relativistic self-consistent field theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Stepwise vs concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Interaction of biomolecular systems with titanium-based materials: computational investigations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The Migratory Insertion of Carbon Monoxide and Methyl Isocyanide into Zirconium-Carbon and Titanium-Carbon Bonds Anchored to a Calix[4]Arene Moiety: A Dynamical Density Functional Study (Articolo in rivista) (Prodotto della ricerca)
• Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (Articolo in rivista) (Prodotto della ricerca)
• Structural and electronic properties of small platinum metallorganic complexes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Recent advances in molecular photoionization by density functional theory based approaches (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Three-Dimensional Diabatic Models for the pipi*/npi* Excited-State Decay of Uracil Derivatives in Solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Nina Berova, Prasad L. Polavarapu, Koji Nakanishi and Robert W. Woody (Eds.): Comprehensive Chiroptical Spectroscopy Wiley (Book review) (Rassegna e recensione) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1108)
• Chemical insight from electron density and wavefunctions: software developments and applications to crystals, molecular complexes and materials science (Articolo in rivista) (Prodotto della ricerca)
• Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review (Articolo in rivista) (Prodotto della ricerca)
• The excited states of adenine and thymine nucleoside and nucleotide in aq aueous solution: a comparative study by Time-Dependent DFT calculations (Articolo in rivista) (Prodotto della ricerca)
• The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene (Articolo in rivista) (Prodotto della ricerca)
• A comparison between the absorption properties of the regular and Fs-defected MgO (100) surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• [Zn10(mu4-S)(mu3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study (Articolo in rivista) (Prodotto della ricerca)
• Transferable Group Contributions for a Variety of Chemical Phenomena and Compound (Articolo in rivista) (Prodotto della ricerca)

Alternative label

• Theor. Chem. acc. (literal)

Language

• eng (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#issn

• 1432-881X (literal)

Preferred label

• Theoretical Chemistry accounts (literal)

Publisher

• Springer. Heidelberg: DEU (literal)

Incoming links:

Rivista

• Recent advances in molecular photoionization by density functional theory based approaches (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The localized Hartree-Fock method for a self-interaction free Kohn-Sham potential: applications to closed and open-shell molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computation of protein pK's by an integrated DFT/PCM approach (Articolo in rivista) (Prodotto della ricerca)
• An overview of the electronic structure in trigonal bipyramidal clusters of main elements or mixed with transition metals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (Articolo in rivista) (Prodotto della ricerca)
• The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by Time-Dependent DFT calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Three-dimensional diabatic models for the pp * ® np * excited-state decay of uracil derivatives in solution (Articolo in rivista) (Prodotto della ricerca)
• Measuring electron sharing between atoms in first-principle simulations (Articolo in rivista) (Prodotto della ricerca)
• The influence of simulation conditions in Molecular Dynamics investigations of model ß-sheet peptides (Articolo in rivista) (Prodotto della ricerca)
• Coalescence of metastable states in chemical reactions: double poles of the scattering matrix and exceptional points (Articolo in rivista) (Prodotto della ricerca)
• A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine (Articolo in rivista) (Prodotto della ricerca)
• UV-vis spectra of p-benzosemiquinone radical anion in solution by a TD-DFT/PCM approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A density functional theory study of bridging and terminal oxotitanium(IV) oligomeric and polymeric linear titanoxanes (Articolo in rivista) (Prodotto della ricerca)
• Chemical insight from electron density and wavefunctions: software developments and applications to crystals, molecular complexes and materials science (Articolo in rivista) (Prodotto della ricerca)
• Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review (Articolo in rivista) (Prodotto della ricerca)
• Theoretical Investigation on the Oxazaborolidine-Ketone Interaction in Small Model Systems (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Non-stationary states in chemistry (Articolo in rivista) (Prodotto della ricerca)
• Investigation of electric-field-gradient-induced birefringence in H2 and D2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Stepwise vs concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Interaction of biomolecular systems with titanium-based materials: computational investigations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structural and electronic properties of small platinum metallorganic complexes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The silicon carbonyls revisited: on the existence of a planar Si(CO)4 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab initio modeling of TiO2 nanosheets (Articolo in rivista) (Prodotto della ricerca)
• Transferable Group Contributions for a Variety of Chemical Phenomena and Compound (Articolo in rivista) (Prodotto della ricerca)
• Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A comparison between the absorption properties of the regular and Fs-defected MgO (100) surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Three-Dimensional Diabatic Models for the pipi*/npi* Excited-State Decay of Uracil Derivatives in Solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The excited states of adenine and thymine nucleoside and nucleotide in aq aueous solution: a comparative study by Time-Dependent DFT calculations (Articolo in rivista) (Prodotto della ricerca)
• Evaluation of the Coulomb energy in relativistic self-consistent field theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The Migratory Insertion of Carbon Monoxide and Methyl Isocyanide into Zirconium-Carbon and Titanium-Carbon Bonds Anchored to a Calix[4]Arene Moiety: A Dynamical Density Functional Study (Articolo in rivista) (Prodotto della ricerca)
• Chemistry at surfaces: from ab initio structures to quantum dynamics (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• An integrated Computational Tool for the Study of the Optical Properties of Nanoscale Devices: Application to Solar Cells and Molecular Wires (Articolo in rivista) (Prodotto della ricerca)
• Potential Energy Surface and Kinetics of the Helix-Coil Transition in a 33-peptide. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computational NMR spectroscopy: reversing the information flow (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Protein folding simulations: combining coarse-grained models and all-atom molecular dynamics (Articolo in rivista) (Prodotto della ricerca)
• Excited state properties of sizable molecules in solution: from structure to reactivity (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• How polarization damping affects ion solvation dynamics. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene (Articolo in rivista) (Prodotto della ricerca)
• First-principle-based MD description of azobenzene molecular rods (Articolo in rivista) (Prodotto della ricerca)
• Low-lying electronic excitations and optical absorption spectra of the black dye sensitizer: A first-principles study (Articolo in rivista) (Prodotto della ricerca)
• [Zn10(mu4-S)(mu3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study (Articolo in rivista) (Prodotto della ricerca)
• Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Molecular dynamics, density functional and second-order Møller-Plesset theory study of the structure and conformation of acetylcholine in vacuo and in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Nina Berova, Prasad L. Polavarapu, Koji Nakanishi and Robert W. Woody (Eds.): Comprehensive Chiroptical Spectroscopy Wiley (Book review) (Rassegna e recensione) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1108)
• Giant correlation effects in the photoelectron spectrum of Ni(C3H5)(2): clues from accurate calculation of ionization cross-sections (Articolo in rivista) (Prodotto della ricerca)