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THEORETICAL CHEMISTRY ACCOUNTS (PRINT)
Rivista
Codice:
E167141
ISSN:
1432-881X
Dati Generali
Dati Generali
Pubblicazioni (72)
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(X)over-tilde(2)/A `/(A)over-tilde(2)A ` conical intersection effects on the fluorescence of NO2
Articolo
A comparison between the absorption properties of the regular and Fs-defected MgO (100) surface
Articolo
A density functional theory study of bridging and terminal oxotitanium(IV) oligomeric and polymeric linear titanoxanes
Articolo
A density functional theory study of bridging and terminal oxotitanium(IV) oligomeric and polymeric linear titanoxanes
Articolo
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
Ab initio modeling of TiO2 nanosheets
Articolo
An integrated Computational Tool for the Study of the Optical Properties of Nanoscale Devices: Application to Solar Cells and Molecular Wires
Articolo
An overview of the electronic structure in trigonal bipyramidal clusters of main elements or mixed with transition metals
Articolo
Assessment of the TCA functional in computational chemistry and solid-state physics
Articolo
Can STO basis sets do a good job in evaluating molecular electromagnetic properties? I. First hyperpolarizability of H2O, CH4, and NH3 according to the TDHF theory
Articolo
Chemical insight from electron density and wavefunctions: software developments and applications to crystals, molecular complexes and materials science
Articolo
Chemistry at surfaces: from ab initio structures to quantum dynamics
Articolo
Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review
Articolo
Coalescence of metastable states in chemical reactions: double poles of the scattering matrix and exceptional points
Articolo
Comparing classical approaches with empirical or quantum-mechanically derived force fields for the simulation electronic lineshapes: application to coumarin dyes
Articolo
Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the ??*/ n?*decay of thymine
Articolo
Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences
Articolo
Computation of protein pK's by an integrated DFT/PCM approach
Articolo
Computational NMR spectroscopy: reversing the information flow
Articolo
Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms
Articolo
Direct SCF direct static-exchange calculations of electronic spectra
Articolo
Direct-space analysis of the Si-Si bonding pattern in the pi-bonded chain reconstructed Si(111)(2x1) surface
Articolo
Dispersion corrections applied to the TCA family of exchange-correlation functionals
Articolo
Effects of molecular dynamics and solvation on the electronic structure of molecular probes
Articolo
Electron transfer rates and Franck-Condon factors: an application to the early electron transfer steps in photosynthetic reaction centers
Articolo
Erratum to Computational 19F NMR. 1. General features (Theor Chem Acc, (2012), 131, (1140), 10.1007/s00214-012-1140-z)
Articolo
Evaluation of the Coulomb energy in relativistic self-consistent field theory
Articolo
Excited state properties of sizable molecules in solution: from structure to reactivity
Articolo
First-principle-based MD description of azobenzene molecular rods
Articolo
First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces
Articolo
Giant correlation effects in the photoelectron spectrum of Ni(C3H5)(2): clues from accurate calculation of ionization cross-sections
Articolo
How polarization damping affects ion solvation dynamics.
Articolo
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
Articolo
Interaction of biomolecular systems with titanium-based materials: computational investigations
Articolo
Interaction of biomolecular systems with titanium-based materials: computational investigations
Articolo
Investigation of electric-field-gradient-induced birefringence in H2 and D2
Articolo
Low-lying electronic excitations and optical absorption spectra of the black dye sensitizer: A first-principles study
Articolo
Measuring electron sharing between atoms in first-principle simulations
Articolo
Molecular dynamics, density functional and second-order Møller-Plesset theory study of the structure and conformation of acetylcholine in vacuo and in solution
Articolo
Nina Berova, Prasad L. Polavarapu, Koji Nakanishi and Robert W. Woody (Eds.): Comprehensive Chiroptical Spectroscopy Wiley (Book review)
Recensione
Noble gas endohedral fullerenes, Ng@C60 (Ng=Ar, Kr): a particular benchmark for assessing the account of non-covalent interactions by density functional theory calculations
Articolo
Non-stationary states in chemistry
Articolo
Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory
Articolo
Outer shell ionization potentials for ethane by a many-body Green's function method
Articolo
Potential Energy Surface and Kinetics of the Helix-Coil Transition in a 33-peptide.
Articolo
Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach
Articolo
Protein folding simulations: combining coarse-grained models and all-atom molecular dynamics
Articolo
Recent advances in molecular photoionization by density functional theory based approaches
Articolo
Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals
Articolo
Second-order Moller-Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene
Articolo
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
Structural and electronic properties of small platinum metallorganic complexes
Articolo
Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations
Articolo
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
The absorption and emission spectra in solution of oligothiophene-based push-pull biomarkers: a PCM/TD-DFT vibronic study
Articolo
The excited states of adenine and thymine nucleoside and nucleotide in aq aueous solution: a comparative study by Time-Dependent DFT calculations
Articolo
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by Time-Dependent DFT calculations
Articolo
The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene
Articolo
The influence of simulation conditions in Molecular Dynamics investigations of model ß-sheet peptides
Articolo
The localized Hartree-Fock method for a self-interaction free Kohn-Sham potential: applications to closed and open-shell molecules
Articolo
The optical properties of adenine cation in different oligonucleotides: a PCM/TD-DFT study
Articolo
The silicon carbonyls revisited: on the existence of a planar Si(CO)4
Articolo
Theoretical Investigation of the Histidine-Tryptophan Preferential Interactions
Articolo
Theoretical Investigation on the Oxazaborolidine-Ketone Interaction in Small Model Systems
Articolo
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach
Articolo
Three-Dimensional Diabatic Models for the pipi*/npi* Excited-State Decay of Uracil Derivatives in Solution
Articolo
Three-dimensional diabatic models for the pp * ® np * excited-state decay of uracil derivatives in solution
Articolo
Transferable Group Contributions for a Variety of Chemical Phenomena and Compound
Articolo
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach
Articolo
UV-vis spectra of p-benzosemiquinone radical anion in solution by a TD-DFT/PCM approach
Articolo
Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine-Cytosine stacked dimer in water solution
Articolo
[Zn10(mu4-S)(mu3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study
Articolo
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