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International Journal of Quantum Chemistry
International Journal of Quantum Chemistry
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Negative ions and their behavior in collisions
The Ground State of the Beryllium Atom: a Reinvestigation Based on a Proper Independent Particle Model
Energy Lowering of CurrentCarrying SingleParticle states in Open Shell Atoms Due to an ExchangeCorrelation Vector Potential
Ab initio analysis of monomers and dimers of trialkylphosphine oxides: Structural and thermodynamic stability
Kinetics and Structural Aspects of the Cisplatin interactions with Guanine: A Quantum Mechanical Description
Quantum Mechanical Investigation of the Tautomerism in the Azo Dye Sudan III
Temperaturedependent Conformational Analysis of Cyclononane: An Ab initio Study
Structure and Electronic Properties of Cyanothiophene Derivatives: A Theoretical Ab initio and DFT Study
The Insertion Reaction of Propene into the RhH bond in the HRh(CO)(PH3)2(C3H6) Compound: A Density Functional Study
Broken Symmetry Density Functional Study of a MixedValence Unsymmetrical Dinuclear Iron Complex
Negative ions and their behavior in collisions
The Ground State of the Beryllium Atom: a Reinvestigation Based on a Proper Independent Particle Model
Energy Lowering of CurrentCarrying SingleParticle states in Open Shell Atoms Due to an ExchangeCorrelation Vector Potential
Ab initio analysis of monomers and dimers of trialkylphosphine oxides: Structural and thermodynamic stability
Photoabsorption spectroscopy of dimethyl sulfoxide at the O1s, C1s, S2s, and S2p Regions: A comparison with acetone
A DFT study of molecular structure and 1 H NMR, IR, and UVVis spectrum of Zn(II)kaempferol complexes: A metalflavonoid complex showing enhanced anticancer activity
Prediction of Conformational Population of Large Cycloalkanes using Ab Initio Correlated Methods: Cycloundecane, Cyclododecane and Cyclotridecane
DFT Study of the Ligand Effects on the Regioselectivity of the Insertion Reaction of Olefins in the Complexes [HRh(CO)2(PR3)(L)] (R=H, F, Et, Ph, OEt, OPh and L= Propene, Styrene).
Theoretical Study of Inclusion of a Dinuclear Platinum(Ii) Complex in alpha, beta and gammaCyclodextrins
A Promiscuous Dicopper(II) System Promoting the Hydrolysis of Bis(2,4Dinitrophenyl)Phosphate:
Kinetics and Structural Aspects of the Cisplatin interactions with Guanine: A Quantum Mechanical Description
Temperaturedependent Conformational Analysis of Cyclononane: An Ab initio Study
Broken Symmetry Density Functional Study of a MixedValence Unsymmetrical Dinuclear Iron Complex
Structure and Electronic Properties of Cyanothiophene Derivatives: A Theoretical Ab initio and DFT Study
The Insertion Reaction of Propene into the RhH bond in the HRh(CO)(PH3)2(C3H6) Compound: A Density Functional Study
A Study of the Basis Set Effect on the Description of 2,2'Bithiophene using the Generator Coordinate Method
Quantum Mechanical Investigation of the Tautomerism in the Azo Dye Sudan III
Reaction path for the insertion reaction of SnCl2 into the PtCl bond: An ab initio study
Docking between natural peroxides and heme group by parametric method 6
Density functional theory investigation of the binding interactions between phosphoryl, carbonyl, imino, and thiocarbonyl ligands and the pentaaqua nickel(II) complex: Coordination affinity and associated parameters
Search for New Antimalarial Compounds Obtained From Natural Sources by Molecular Modeling
Conformational and vibrational study of dinpropyl and diipropylphosphonates by MM/QM method
Relative stability of radicals derived from artemisinin: A semiempirical and DFT study
Hyperconjugation effects of hydroxyl and amine groups on chemical shifts of neighboring carbon nuclei
Solvent effects on the relative stability of radicals derived from artemisinin: DFT study using the PCM/COSMO approach
Conformational and vibrational study of dinbutyl and disecbutylphosphonates by MM/QM method
Theoretical study on the adsorption of aromatic compounds on platinum clusters