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Displaying assets from 1 to 30 out of 6147
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Description Binding distance (R, Å) and bond length changes (Δr, Å) of MgH and LiN bonds in the complexes calculated at the MP2/6‐311++G(d,p) level
Article Title: Theoretical study of the interaction between LiNH2 and HMgH
Publication Title: International Journal of Quantum Chemistry -
Description Bond conserving processes tested for C5H8, C6H6, and C7H8, along with the B3LYP and HF heats of reaction and the value of the index (kcal mol−1)
Article Title: Definition of an isodesmicity index from G3B3 energy components
Publication Title: International Journal of Quantum Chemistry -
Description Water interaction energies (Eie), reaction heats (Erh), and activation barriers (Eac) for the proton transfer at the carboxylic sites of glycine structures.ab
Article Title: Proton transfer at the carboxylic sites of amino acids: A single water molecule catalyzed process
Publication Title: International Journal of Quantum Chemistry -
Description Mean unsigned and maximum unsigned error (kcal/mol) due to the deficiency of basis set computed at MP2 level of theory when compared with MP2/CBS for all keto‐enolates studied.
Article Title: Accurate torsional potentials for monohalo and fluorohalo keto‐enolate compounds
Publication Title: International Journal of Quantum Chemistry -
Description Weights of VB structures for formaldehyde, formimine, thioformaldehyde, and their protonated species, explicity solvated by water molecules. Last column: polarity enchancement (in %) due to...
Article Title: Explicit solvation effects on the conventional resonance model for protonated imine, carbonyl, and thiocarbonyl compounds
Publication Title: International Journal of Quantum Chemistry -
Description Calculated and experimental IR active vibrational frequencies and oscillator strengths along the c axis (B1u symmetry)
Article Title: Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all‐electron Gaussian basis set and the B3LYP functional
Publication Title: International Journal of Quantum Chemistry -
Description Relative potential energies (kcal/mol) for the intermediates and the transition states for the reaction of (a) α‐phenylethyl + O2 and (b) β‐phenylethyl + O2 reactions calculated at different levels...
Article Title: Density functional study of the phenylethyl + O2 reaction: Kinetic analysis for the low‐temperature autoignition of ethylbenzenes
Publication Title: International Journal of Quantum Chemistry -
Description Fourteen solvents and their dielectric constants ε.
Article Title: Theoretical investigation of solvent effects on tautomeric equilibrium of 2‐diazo‐4,6‐dinitrophenol
Publication Title: International Journal of Quantum Chemistry -
Description BCP data (in a.u.) from AIM analysis.
Article Title: Glucose interaction with Au, Ag, and Cu clusters: Theoretical investigation
Publication Title: International Journal of Quantum Chemistry -
Description Optimized and experimental geometries of the title compound in the ground state
Article Title: Quantum‐chemical, IR, NMR, and X‐ray diffraction studies on 2‐(4‐chlorophenyl)‐1‐methyl‐ 1H‐benzo[d]imidazole
Publication Title: International Journal of Quantum Chemistry -
Description Dependence of the ground state dimer energy (Eo) and adiabatic electron affinity (AEA) on the basis set (BS); energy calculated at the MP4(SDTQ) level.
Article Title: Comparative theoretical study of the electron affinities of the alkaline‐earth clusters: Ben, Mgn, and Can (n = 2, 3)
Publication Title: International Journal of Quantum Chemistry -
Description Polarizability (α) and dipole moment, μ (in debye) of the studied compounds using the HF and B3LYP levels.
Article Title: Quantum chemical studies of some rhodanine azosulpha drugs as corrosion inhibitors for mild steel in acidic medium
Publication Title: International Journal of Quantum Chemistry -
Description The analysis of key hydrogen bonds associated with the aromatic cage in the Me3P H3‐HP1 model during 10‐ns dynamics simulation
Article Title: Molecular dynamics simulation on HP1 protein binding by histone H3 tail methylation and phosphorylation
Publication Title: International Journal of Quantum Chemistry -
Description The computed regional observables of the considered quantum atoms of purely electronic molecules.a
Article Title: The quantum theory of atoms in positronic molecules: A case study on diatomic species
Publication Title: International Journal of Quantum Chemistry -
Description Paramagnetic magnetizabilities of NO in a.u.
Article Title: Magnetizability of doublet radicals using Fock space multi‐reference coupled cluster method
Publication Title: International Journal of Quantum Chemistry -
Description The selective NBO results at MP2/6‐311++G (d, p) level of theory.
Article Title: The competition between the intramolecular hydrogen bond and π‐electron delocalization in trifluoroacetylacetone—A theoretical study
Publication Title: International Journal of Quantum Chemistry -
Description Average (μ) and the standard deviations (σ) of structural distribution for 16 and 26 capsules obtained with GAFF
Article Title: Temperature dependence of self‐assembled molecular capsules consisting of gear‐shaped amphiphile molecules with molecular dynamics simulations
Publication Title: International Journal of Quantum Chemistry -
Description Number of determinants in the HF–HL expansions of Eqs. ( 8–10).
Article Title: Nonorthogonal orbitals; the Hartree–Fock–Heitler–London method and preliminary applications
Publication Title: International Journal of Quantum Chemistry -
Description Calculated bond lengths (in Å) and bond length alternations (parentheses) of compounds (1, 2, 5, and 6).a
Article Title: Theoretical study on the second‐order nonlinear optical properties of nonconjugated D‐π‐A chromophores
Publication Title: International Journal of Quantum Chemistry -
Description Charge transfer integrals Vh for hole and Ve for electron, dimer center mass (CM) distance in the donor‐acceptor complexes of QA in polymorphs αI and αII
Article Title: Theoretical study on charge transport of quinacridone polymorphs
Publication Title: International Journal of Quantum Chemistry -
Description The relative energies of the equilibrium conformations of DN at various levels of theory (kJ mol−1).
Article Title: Conformational analysis, tautomeric preference, intramolecular hydrogen bonding, and solvent effect on dinitrosamine: A quantum chemical study
Publication Title: International Journal of Quantum Chemistry -
Description Calculated MCO bond energies (kcal/mol) for the CORM complexes.a
Article Title: Theoretical investigations of the structure and bonding of several transition metal complexes to probe their carbon monoxide releasing properties
Publication Title: International Journal of Quantum Chemistry -
Description Binding energy (ΔE in kcal/mol) and methyl Mulliken charge transfer (Δq in e) of the two complexes in gas phase and heptane at the UB3LYP/6‐311++G(d,p) level.
Article Title: Strong effect of methyl group on the strength of ionic hydrogen bond between C2H2 and H3O+
Publication Title: International Journal of Quantum Chemistry -
Description Electric dipole moment, polarizability, first and second dipole polarizability of BH calculated with the (19s14p9d3f/11s9p3d1f) basis set at the equilibrium internuclear separationa of Re =...
Article Title: Bond length dependence of the polarizability and hyperpolarizability of boron hydride
Publication Title: International Journal of Quantum Chemistry -
Description Computed E° values for MeCbl cofactor using a variety of DFT functionals and 6–31+G* basis set.
Article Title: Computational modeling of standard reduction potentials of B12 cofactors
Publication Title: International Journal of Quantum Chemistry -
Description Structural and energetic properties of first row transition metals deposited on the defect free surfaces of MgO and CdO.
Article Title: Spin quenching of transition metals deposited on MgO insulator and CdO semiconductor density functional calculations
Publication Title: International Journal of Quantum Chemistry -
Description Main optimized geometrical parameters of TMSn+ ( $\tilde X$2A1)
Article Title: DFT and Ab Initio calculations of spectroscopic properties of tetramethyltin and of its cation
Publication Title: International Journal of Quantum Chemistry -
Description Structural parameters of the low‐energy structures for (H2O)2‐34 at the HF/6‐31G(d) level.
Article Title: Ab initio investigation of water clusters (H2O)n (n = 2–34)
Publication Title: International Journal of Quantum Chemistry -
Description Calculated dissociation energies per atom for Mn (M = Li, Na, K, Rb, and Cs; n = 2–8) clusters.
Article Title: A theoretical study of alkali metal atomic clusters: From Lin to Csn (n = 2–8)
Publication Title: International Journal of Quantum Chemistry -
Description B3LYP/6‐31++G(d,p) Uncorrected binding energies (ΔE), binding energies after BSSE correction (ΔEBSSE), binding energies after ZPE correction (ΔEZPE), binding energies after BSSE and ZPE corrections...
Article Title: Hydrogen bonds between phthalimide and hydrogen fluoride: A theoretical study
Publication Title: International Journal of Quantum Chemistry