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Description Natural orbital (NO) occupation numbers, τ, greater than 0.005 associated to the lowest‐energy states of (3He)N‐Br2(X) clusters at each (N,S) manifold using ℓmax(= mmax) = 8 (values with ℓmax = 9...
Article Title: Microscopic description of small doped 3He clusters through the full‐configuration‐interaction nuclear orbital approach: The (3He)N‐Br2(X) case revisited
Publication Title: International Journal of Quantum Chemistry -
Description Main geometric parameters of Cl(AuPH3) 2+ (in pm and degree).
Article Title: Density functional study of aurophilic interaction in Cl(AuPH3) 2+ and in its dimerization
Publication Title: International Journal of Quantum Chemistry -
Description (Color online) The time‐dependent percentage of grid points in the full grid used in the truncated grid with E = 0.75 V0 for the Eckart‐HO system and the Gaussian‐MO system in two ( – ), three...
Article Title: Moving boundary truncated grid method: Multidimensional quantum dynamics
Publication Title: International Journal of Quantum Chemistry -
Description A, Plot of nucleus‐independent chemical shift (NICS)(1)zz of acceptor vs λem(exp). B, Plot of NICS(1)zz of α‐C vs λem(exp). The NICS(1)zz is calculated with UB3LYP/6‐31+G(d,p) at the ground state....
Article Title: Theoretical investigation of aromaticity and charge transfer in emission process of triarylmethyl radicals as OLED materials
Publication Title: International Journal of Quantum Chemistry -
Description Energetic data for the one‐electron addition on three prototype dichalcogen bonds MeXYMe with (X,Y = S,Se). Vertical electron affinities (VEA), vertical de‐tachment energy (VDE) and adiabatic...
Article Title: Electronic effects and ring strain influences on the electron uptake by selenium‐containing bonds
Publication Title: International Journal of Quantum Chemistry -
Description n → π* absorption wavelengths (in nm) for substituted trans‐azobenzenes
Article Title: Absorption spectra of azobenzenes simulated with time‐dependent density functional theory
Publication Title: International Journal of Quantum Chemistry -
Description Comparison of this work, V‐CI28 and “Exact”37 vibrational energies (in cm−1) of H2O for J = 0
Article Title: On the treatment of singularities of the Watson Hamiltonian for nonlinear molecules
Publication Title: International Journal of Quantum Chemistry -
Description Main UV–vis absorptions and their respective contributing transitions for Complex‐A.
Article Title: A promiscuous dicopper(II) system promoting the hydrolysis of bis(2,4‐dinitrophenyl)phosphate: Gaining mechanistic insight by means of structural and spectroscopic DFT studies
Publication Title: International Journal of Quantum Chemistry -
Description Levels of membership in CompChem
Article Title: A priori molecular virtual reality on EGEE grid
Publication Title: International Journal of Quantum Chemistry -
Description Vibrational frequencies and vibrational mode assignment for the reactants and products involved in the CH3Cl + OH reaction.
Article Title: Vibrational mode analysis for the multichannel reaction of CH3Cl + OH
Publication Title: International Journal of Quantum Chemistry -
Description The relative Gibbs free energies of neutral and zwitterionic forms of KN in gas phase and in different solvents at room temperature. The neutral form was chosen as a reference compound for the...
Article Title: Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine
Publication Title: International Journal of Quantum Chemistry -
Description The B3LYP/6‐311++G(d, p) (LANL2DZ for metal ion) NBO partial charge on each fragment of the chelating resin‐metal ion complexes and the electron configuration of the metal ions in the complexes.
Article Title: Theoretical study on the interaction of sulfur‐ and aminopyridine‐containing chelating resins with Hg(II) and Pb(II)
Publication Title: International Journal of Quantum Chemistry -
Description The numerical results based on the 3D model about the PA, A and PA‐ATD, B, probability for initial wave packets with higher rotational quantum number j. In the right panel, the numerical results...
Article Title: Effects of rotational degree of freedom on calculations of photoassociation of HeH+ systems
Publication Title: International Journal of Quantum Chemistry -
Description Topological parameters of chelated ring in AAD, MA, and AA.
Article Title: Hydrogen bonding in acetylacetaldehyde: Theoretical insights from the theory of atoms in molecules
Publication Title: International Journal of Quantum Chemistry -
Description Experimental and theoretical bond angles (°) for conformation A of 2,6‐distyrylpyridine.
Article Title: A theoretical study on three conformational structures of 2,6‐distyrylpyridine
Publication Title: International Journal of Quantum Chemistry -
Description TABLE
Article Title: IRMOF‐8: Theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption
Publication Title: International Journal of Quantum Chemistry -
Description Experimental and theoretical equilibrium bond lengths and angles along with dipole moments
Article Title: Electrostatic potentials and polarization effects in proton‐molecule interactions by means of multipoles from the quantum theory of atoms in molecules
Publication Title: International Journal of Quantum Chemistry -
Description The seven lowest‐energy C6Al4Me10 structures indicating their relative energies, the degrees of their aluminum and carbon vertices, their short CC bond distances (< 1.40 Å) in Å, and the...
Article Title: Aluminum‐poor hexacarbalane structures: The transition from localized organoaluminum structures to delocalized polyhedra
Publication Title: International Journal of Quantum Chemistry -
Description Spin contamination correlated with structural and energetic properties of Mn·MgO and Mn·CaO complexes.
Article Title: Spin quenching of Mn in complexes and CO binding with Mn deposited on MgO and CaO supports: DFT calculations
Publication Title: International Journal of Quantum Chemistry -
Description Equilibrium distances MeN (Å), CP‐corrected interaction energies ΔEcpc, basis set superposition errors Δε (kJ/mol) of the CH3CN···Me+ complexesa and first ionization potentials of the metals.
Article Title: Interaction of monovalent cations with acetonitrile
Publication Title: International Journal of Quantum Chemistry -
Description Comparison of the calculated results for the real systems (RSs) and point charge models (PCMs) of the complexes pyd+HCl and p‐pyd‐F+HCl at the equilibrium distance
Article Title: A computational study on the ring stretching modes of halogen‐substituted pyridine involved in H‐bonding
Publication Title: International Journal of Quantum Chemistry -
Description The centrifugal distortion constants for the SH+(X3Σ−) ion at the UCCSD(T)/aug‐cc‐pV5Z level of theory when J = 0.
Article Title: Theoretical investigations on the SH+(X3Σ−) ion using coupled‐cluster theory in combination with the correlation‐consistent quintuple basis set augmented with diffuse functions
Publication Title: International Journal of Quantum Chemistry -
Description Binding energies calculated at different levels of theory in kJ/mol.
Article Title: Development of eclipsed and staggered forms in some hydrogen bonded complexes
Publication Title: International Journal of Quantum Chemistry -
Description Conformational analysis results using OPLS_2005 and MCMM/LLMOD method, showing good percentage of convergence.
Article Title: Molecular modeling of bioactive neuropeptides: Substrates of angiotensin I‐converting enzyme
Publication Title: International Journal of Quantum Chemistry -
Description Geometric parameters (Å,°) of gas phase (I) and complex (II) forms of CTB molecule and the reported experimental structure 9
Article Title: Charge density distribution and electrostatic moments of N‐(4‐chloro‐3‐ trifluromethyl‐phenyl)‐2‐ethoxy‐benzamide molecule at the active site of p300 enzyme: A quantum chemical and theoretical charge density study
Publication Title: International Journal of Quantum Chemistry -
Description A, Mu + H2(ν = 0; j = 0) and B, Mu + H2(ν = 1; j = 0) QCT‐RPMD ICSs for several fixed values of β and β chosen according to Equation (26) with α=4π with varying number of beads given in Table 1,...
Article Title: State‐selective cross sections from ring polymer molecular dynamics
Publication Title: International Journal of Quantum Chemistry -
Description Solvent effect on intramolecular hydrogen bond for the title molecule based on the NBO analysis.
Article Title: Density functional computational studies on 2‐[(2,4‐Dimethylphenyl)iminomethyl]‐3,5‐dimethoxyphenol
Publication Title: International Journal of Quantum Chemistry -
Description Dissociation energy (eV) for the charge symmetric dissociation of CO2+ from X3Π state.
Article Title: Stability, spectroscopic constants, and dissociation of CO2+: A theoretical study
Publication Title: International Journal of Quantum Chemistry -
Description Representation of three models of the graphyne structures (GY, GDY, and GTY)
Article Title: Effects of the atomic number of alkali atom and pore size of graphyne on the second‐order nonlinear optical response of superalkali salts of graphynes OM3+@GYs− (M = Li, Na, and K)
Publication Title: International Journal of Quantum Chemistry -
Description TABLE
Article Title: Cooperative effects between triel and halogen bonds in complexes of pyridine derivatives: An opposite effect of the nitrogen oxidation on triel and halogen bonds
Publication Title: International Journal of Quantum Chemistry