International journal of quantum chemistry

Label

• International journal of quantum chemistry (literal)

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

• Doped helium clusters analyzed through quantum chemistry methods (Articolo in rivista) (Prodotto della ricerca)
• Dependence of the Wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A Mixed Basis Set of Slater and Gaussian Functions. Integrals with Modified Gaussian Functions (Articolo in rivista) (Prodotto della ricerca)
• A Numerical Integration Scheme for the Evaluation of Correlation Energy Functionals (Articolo in rivista) (Prodotto della ricerca)
• Free energy landscapes in THF for the Wittig reaction of acetaldehyde and triphenylphosphonium ylide (Articolo in rivista) (Prodotto della ricerca)
• Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory (Articolo in rivista) (Prodotto della ricerca)
• Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra (Articolo in rivista) (Prodotto della ricerca)
• Compuond I in horseradish peroxidase enzyme: magnetic state assessment by quadratic confuiguration interaction calculations (Articolo in rivista) (Prodotto della ricerca)
• 5-Fluorouracil Dimers in Aqueous Solution: Molecular Dynamics in Water and Continuum Solvation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• THE CHEMISORPTION OF HYDROGEN ON CU(111) - A DYNAMICAL STUDY (Articolo in rivista) (Prodotto della ricerca)
• Ab Initio Modelling of Competitive Drug-Drug Interactions: 5-Fluorouracil Dimers in the Gas Phase and in Solution. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Reaction mechanisms between methylamine and a few Schiff bases: Ab initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases (SSAO) (Articolo in rivista) (Prodotto della ricerca)
• Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• On analytical properties of the diamagnetic permeability in the presence of the spatial dispersion (Articolo in rivista) (Prodotto della ricerca)
• Electronic structure of BeH2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• David Bishop's approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules (Articolo in rivista) (Prodotto della ricerca)
• The Force Matching Approach to Multiscale Simulations: Merits, Shortcomings, and Future Perspectives (Articolo in rivista) (Prodotto della ricerca)
• The role of metals in amyloid aggregation - Experiments and ab initio simulations (Articolo in rivista) (Prodotto della ricerca)
• Computational Quantum Chemistry in terms of multicenter Slater-type orbitals: entirely numerical procedure for the accurate evaluation of the basic integrals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Interplay of Intra- and Intermolecular H-Bonds for the Addition of a Water Molecule to the Neutral and N-Protonated Forms of Noradrenaline (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Orthogonal Polynomials of a discrete variable as expansion basis sets in quantum machanics.The hyperquantization algorithm. (Articolo in rivista) (Prodotto della ricerca)
• Toward anharmonic computations of vibrational spectra for large molecular systems (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Tight binding parametrization of transition and noble metal clusters (Articolo in rivista) (Prodotto della ricerca)
• On the separability between valence and conduction bands in transition metal clusters (Articolo in rivista) (Prodotto della ricerca)
• Theoretical Studies on the Effects of Methods and Parameterization on the Calculated Free Energy of Hydration for Small Molecules (Articolo in rivista) (Prodotto della ricerca)
• Semiclassical Molecular Dynamics Simulation of Surface Processes: Application to the Hydrogen Atom Recombination on Graphite (Articolo in rivista) (Prodotto della ricerca)
• Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems (Articolo in rivista) (Prodotto della ricerca)
• Keto-enol tautomerism in linear and cyclic beta-diketones: A DFT study in vacuo and in solution (Articolo in rivista) (Prodotto della ricerca)
• The Role of Exact-Exchange in the Theoretical Description of Organic-Metal Interfaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Compound I in HRP enzyme: Magnetic assessment by Quadratic Configuration Interaction calculations. (Articolo in rivista) (Prodotto della ricerca)
• A Mixed Basis Set of Slater and Gaussian Functions for Molecular Calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab initio calculation and quasi-classical dynamics study of the two lowest potential energy surfaces of the O (1D) + hbr system (Articolo in rivista) (Prodotto della ricerca)
• Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methyl-cyclopentanone (Articolo in rivista) (Prodotto della ricerca)
• Ab initio Molecular Modeling of 13C NMR Chemical Shifts of Polymers. 1. Ethylene-Norbornene Copolymers (Articolo in rivista) (Prodotto della ricerca)
• Algebraic Formulae of Matrix Elements Between Valence-Bond Determinants for Periodic Systems: The One-Band Linear Case (Articolo in rivista) (Prodotto della ricerca)
• Recurrence Relations for the Evaluation of Electron Repulsion Integrals over Spherical Gaussian Functions (Articolo in rivista) (Prodotto della ricerca)
• An Analysis of the Integrand Occurring in Correlation Energy Functionals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab initio calculations of isotropic hyperfine coupling constants in beta-ketoenolyl radicals (Articolo in rivista) (Prodotto della ricerca)

Alternative label

• Int. j. quant. chem. (literal)
• Quantum chemistry (literal)
• International journal of quantum chemistry. (literal)

Language

• eng (literal)

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

• 0020-7608 (literal)

Preferred label

• International journal of quantum chemistry (literal)

Publisher

• Wiley. [New York] USA (literal)

Incoming links:

Rivista

• Doped helium clusters analyzed through quantum chemistry methods (Articolo in rivista) (Prodotto della ricerca)
• The role of metals in amyloid aggregation - Experiments and ab initio simulations (Articolo in rivista) (Prodotto della ricerca)
• Orthogonal Polynomials of a discrete variable as expansion basis sets in quantum machanics.The hyperquantization algorithm. (Articolo in rivista) (Prodotto della ricerca)
• Semiclassical Molecular Dynamics Simulation of Surface Processes: Application to the Hydrogen Atom Recombination on Graphite (Articolo in rivista) (Prodotto della ricerca)
• Interplay of Intra- and Intermolecular H-Bonds for the Addition of a Water Molecule to the Neutral and N-Protonated Forms of Noradrenaline (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Keto-enol tautomerism in linear and cyclic beta-diketones: A DFT study in vacuo and in solution (Articolo in rivista) (Prodotto della ricerca)
• David Bishop's approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules (Articolo in rivista) (Prodotto della ricerca)
• Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra (Articolo in rivista) (Prodotto della ricerca)
• Compound I in HRP enzyme: Magnetic assessment by Quadratic Configuration Interaction calculations. (Articolo in rivista) (Prodotto della ricerca)
• Compuond I in horseradish peroxidase enzyme: magnetic state assessment by quadratic confuiguration interaction calculations (Articolo in rivista) (Prodotto della ricerca)
• The Role of Exact-Exchange in the Theoretical Description of Organic-Metal Interfaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Tight binding parametrization of transition and noble metal clusters (Articolo in rivista) (Prodotto della ricerca)
• Ab Initio Modelling of Competitive Drug-Drug Interactions: 5-Fluorouracil Dimers in the Gas Phase and in Solution. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Reaction mechanisms between methylamine and a few Schiff bases: Ab initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases (SSAO) (Articolo in rivista) (Prodotto della ricerca)
• Free energy landscapes in THF for the Wittig reaction of acetaldehyde and triphenylphosphonium ylide (Articolo in rivista) (Prodotto della ricerca)
• Ab initio calculation and quasi-classical dynamics study of the two lowest potential energy surfaces of the O (1D) + hbr system (Articolo in rivista) (Prodotto della ricerca)
• Electronic structure of BeH2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab initio Molecular Modeling of 13C NMR Chemical Shifts of Polymers. 1. Ethylene-Norbornene Copolymers (Articolo in rivista) (Prodotto della ricerca)
• 5-Fluorouracil Dimers in Aqueous Solution: Molecular Dynamics in Water and Continuum Solvation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computational Quantum Chemistry in terms of multicenter Slater-type orbitals: entirely numerical procedure for the accurate evaluation of the basic integrals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• On the separability between valence and conduction bands in transition metal clusters (Articolo in rivista) (Prodotto della ricerca)
• Theoretical Studies on the Effects of Methods and Parameterization on the Calculated Free Energy of Hydration for Small Molecules (Articolo in rivista) (Prodotto della ricerca)
• Dependence of the Wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methyl-cyclopentanone (Articolo in rivista) (Prodotto della ricerca)
• Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Toward anharmonic computations of vibrational spectra for large molecular systems (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• On analytical properties of the diamagnetic permeability in the presence of the spatial dispersion (Articolo in rivista) (Prodotto della ricerca)
• A Mixed Basis Set of Slater and Gaussian Functions for Molecular Calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Recurrence Relations for the Evaluation of Electron Repulsion Integrals over Spherical Gaussian Functions (Articolo in rivista) (Prodotto della ricerca)
• Ab initio calculations of isotropic hyperfine coupling constants in beta-ketoenolyl radicals (Articolo in rivista) (Prodotto della ricerca)
• A Mixed Basis Set of Slater and Gaussian Functions. Integrals with Modified Gaussian Functions (Articolo in rivista) (Prodotto della ricerca)
• Algebraic Formulae of Matrix Elements Between Valence-Bond Determinants for Periodic Systems: The One-Band Linear Case (Articolo in rivista) (Prodotto della ricerca)
• An Analysis of the Integrand Occurring in Correlation Energy Functionals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• THE CHEMISORPTION OF HYDROGEN ON CU(111) - A DYNAMICAL STUDY (Articolo in rivista) (Prodotto della ricerca)
• A Numerical Integration Scheme for the Evaluation of Correlation Energy Functionals (Articolo in rivista) (Prodotto della ricerca)
• Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory (Articolo in rivista) (Prodotto della ricerca)
• Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems (Articolo in rivista) (Prodotto della ricerca)
• The Force Matching Approach to Multiscale Simulations: Merits, Shortcomings, and Future Perspectives (Articolo in rivista) (Prodotto della ricerca)
• Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)