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Description Accurate prediction of standard enthalpy of formation based on semiempirical quantum chemistry methods with artificial neural network and molecular descriptorsWan et al. - International Journal of...
Article Title: Accurate prediction of standard enthalpy of formation based on semiempirical quantum chemistry methods with artificial neural network and molecular descriptors
Publication Title: International Journal of Quantum Chemistry -
Description Normal internal coordinates, force fields, and vibrational study of species derived from antiviral adamantadineBrandán - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121,...
Article Title: Normal internal coordinates, force fields, and vibrational study of species derived from antiviral adamantadine
Publication Title: International Journal of Quantum Chemistry -
Description Effects of rotational degree of freedom on calculations of photoassociation of HeH+ systemsWang - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, January 15, 2021
Article Title: Effects of rotational degree of freedom on calculations of photoassociation of HeH+ systems
Publication Title: International Journal of Quantum Chemistry -
Description The coplanar family of bis(nitrotriazoles) tetrazine and oxides based as energetic compoundsXu et al. - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, January 15, 2021
Article Title: The coplanar family of bis(nitrotriazoles) tetrazine and oxides based as energetic compounds
Publication Title: International Journal of Quantum Chemistry -
Description Structural, elastic, and electronic properties of MgB2C2 under pressure from first‐principles calculationsLiu et al. - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, January...
Article Title: Structural, elastic, and electronic properties of MgB2C2 under pressure from first‐principles calculations
Publication Title: International Journal of Quantum Chemistry -
Description Crámer‐Rao complexity of the confined two‐dimensional hydrogenEstañón et al. - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, January 15, 2021
Article Title: Crámer‐Rao complexity of the confined two‐dimensional hydrogen
Publication Title: International Journal of Quantum Chemistry -
Description The information theory of the helium atom in screened Coulomb potentialsMartínez‐Flores - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, March 15, 2021
Article Title: The information theory of the helium atom in screened Coulomb potentials
Publication Title: International Journal of Quantum Chemistry -
Description Partitioning of the interaction‐induced polarizability of molecules in helium environmentsChołuj et al. - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, March 15, 2021
Article Title: Partitioning of the interaction‐induced polarizability of molecules in helium environments
Publication Title: International Journal of Quantum Chemistry -
Description Supramolecular complexes with insertion‐enhanced polarity and tuned IR spectraSullivan and Naumkin - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, March 15, 2021
Article Title: Supramolecular complexes with insertion‐enhanced polarity and tuned IR spectra
Publication Title: International Journal of Quantum Chemistry -
Description Fisher information of a vector potential for time‐dependent Feinberg–Horodecki equationOnate and Onyeaju - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, March 15, 2021
Article Title: Fisher information of a vector potential for time‐dependent Feinberg–Horodecki equation
Publication Title: International Journal of Quantum Chemistry -
Description Bypassing the multireference character of singlet molecular oxygen, part 1:1,4‐cyclo‐additionJespersen et al. - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, March 15, 2021
Article Title: Bypassing the multireference character of singlet molecular oxygen, part 1:1,4‐cyclo‐addition
Publication Title: International Journal of Quantum Chemistry -
Description Unusual substituent effects in the Tr···Te triel bondWang et al. - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, March 15, 2021
Article Title: Unusual substituent effects in the Tr···Te triel bond
Publication Title: International Journal of Quantum Chemistry -
Description Fatigue and fatigue resistance in S1 excited state diarylethenes in electric fieldsNie et al. - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, March 15, 2021
Article Title: Fatigue and fatigue resistance in S1 excited state diarylethenes in electric fields
Publication Title: International Journal of Quantum Chemistry -
Description On the first two extremum Zagreb indices and coindices of chemical treesDu et al. - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, March 15, 2021
Article Title: On the first two extremum Zagreb indices and coindices of chemical trees
Publication Title: International Journal of Quantum Chemistry -
Description Subfemtosecond charge dynamics in vertically stacked bilayer siliceneMokkath - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, March 15, 2021
Article Title: Subfemtosecond charge dynamics in vertically stacked bilayer silicene
Publication Title: International Journal of Quantum Chemistry -
Description Extremal values of vertex‐degree‐based topological indices of coronoid systemsCruz et al. - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, March 15, 2021
Article Title: Extremal values of vertex‐degree‐based topological indices of coronoid systems
Publication Title: International Journal of Quantum Chemistry -
Description The electronic states and vibronic absorption spectrum of berberine in aqueous solutionKostjukova and Kostjukov - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, March 15, 2021
Article Title: The electronic states and vibronic absorption spectrum of berberine in aqueous solution
Publication Title: International Journal of Quantum Chemistry -
Description Calculated aqueous binding free energies with 1:1 extractant/lanthanide complex (energies in kcal/mol)
Article Title: Quantum chemistry benchmarking of binding and selectivity for lanthanide extractants
Publication Title: International Journal of Quantum Chemistry -
Description Calculated selectivity with the 1:1 extractant/lanthanide complex (all energies in kcal/mol)
Article Title: Quantum chemistry benchmarking of binding and selectivity for lanthanide extractants
Publication Title: International Journal of Quantum Chemistry -
Description Calculated aqueous binding free energies with 3:1 extractant/lanthanide complex (all energies in kcal/mol)
Article Title: Quantum chemistry benchmarking of binding and selectivity for lanthanide extractants
Publication Title: International Journal of Quantum Chemistry -
Description Calculated selectivity with the 3:1 extractant/lanthanide complex (all energies in kcal/mol)
Article Title: Quantum chemistry benchmarking of binding and selectivity for lanthanide extractants
Publication Title: International Journal of Quantum Chemistry -
Description Can doping of transition metal oxide cathode materials increase achievable voltages with multivalent metals?Koch and Manzhos - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121,...
Article Title: Can doping of transition metal oxide cathode materials increase achievable voltages with multivalent metals?
Publication Title: International Journal of Quantum Chemistry -
Description A density functional theory study on the structure formation of Al(III) carboxylate complexes in aqueous aluminum solsLi et al. - International Journal of Quantum ChemistryInt J Quantum Chem vol....
Article Title: A density functional theory study on the structure formation of Al(III) carboxylate complexes in aqueous aluminum sols
Publication Title: International Journal of Quantum Chemistry -
Description On the 13C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D6h/D2d‐C36 fullereneGuajardo‐Maturana et al. - International Journal of...
Article Title: On the 13C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D6h/D2d‐C36 fullerene
Publication Title: International Journal of Quantum Chemistry -
Description Oriented external electric fields regulating the oxidation reaction of CH4 catalyzed by Mn‐corrolazineWang et al. - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, January...
Article Title: Oriented external electric fields regulating the oxidation reaction of CH4 catalyzed by Mn‐corrolazine
Publication Title: International Journal of Quantum Chemistry -
Description Rapid computational evaluation of small‐molecule hydrolase mimics for preorganized H‐bond networksÖner and Çelebi‐Ölçüm - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121,...
Article Title: Rapid computational evaluation of small‐molecule hydrolase mimics for preorganized H‐bond networks
Publication Title: International Journal of Quantum Chemistry -
Description Structural, electronic, and thermodynamic properties of TiO2/organic clusters: performance of DFTB method with different parameter setsNaumov et al. - International Journal of Quantum ChemistryInt...
Article Title: Structural, electronic, and thermodynamic properties of TiO2/organic clusters: performance of DFTB method with different parameter sets
Publication Title: International Journal of Quantum Chemistry -
Description The magnetic binary lithium clusters W2Lin (n = 15‐19): A theoretical prediction of “di‐superatomic molecules”Yan - International Journal of Quantum ChemistryInt J Quantum Chem vol. 121, January...
Article Title: The magnetic binary lithium clusters W2Lin (n = 15‐19): A theoretical prediction of “di‐superatomic molecules”
Publication Title: International Journal of Quantum Chemistry -
Description Density functional theoretical tailoring of electronic effect through various substituents on calix[4]arene‐crown‐6 for efficient Cs+ ion encapsulation and extractionBoda and Ali - International...
Article Title: Density functional theoretical tailoring of electronic effect through various substituents on calix[4]arene‐crown‐6 for efficient Cs+ ion encapsulation and extraction
Publication Title: International Journal of Quantum Chemistry -
Description Influence of H2O and NH3 on the reaction of HO2 with NO in troposphere: Theoretical investigation of HNO3 formation pathwaysWang et al. - International Journal of Quantum ChemistryInt J Quantum...
Article Title: Influence of H2O and NH3 on the reaction of HO2 with NO in troposphere: Theoretical investigation of HNO3 formation pathways
Publication Title: International Journal of Quantum Chemistry