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Displaying assets 1 - 30 of 2003702 in total. Search results limited to 100 out of 66791 pages. Please refine your search query.
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Description Frequencies (in cm−1) of the reactants, products, complexes, and TSs calculated at the MPW1K/6–311+G(d,p) level.
Article Title: Rate constants calculation of hydrogen abstraction reactions CH3CHBr + HBr and CH3CBr2 + HBr
Publication Title: International Journal of Quantum Chemistry -
Description Reaction enthalpies (in kcal mol−1) of 298 K calculated at MPW1K/6–311+G(d,p), BMK/6–311+G(d,p), G2M(RCC5)//MPW1K/6–311+G(d,p), and G2M(RCC5)//BMK/6–311+G(d,p) levels along with the experimental...
Article Title: Rate constants calculation of hydrogen abstraction reactions CH3CHBr + HBr and CH3CBr2 + HBr
Publication Title: International Journal of Quantum Chemistry -
Description The fitted parameters using two modified Arrhenius equations for reactions R1 and R2 in a temperature range from 200 to 2000 K.
Article Title: Rate constants calculation of hydrogen abstraction reactions CH3CHBr + HBr and CH3CBr2 + HBr
Publication Title: International Journal of Quantum Chemistry -
Description Energy difference (eV) between different multiplicities (M = 2S + 1) for anion and neutral IrFn cluster.
Article Title: Quantum chemical study of IrFn (n = 1–7) clusters: An investigation of superhalogen properties
Publication Title: International Journal of Quantum Chemistry -
Description Theoretical ionisation energies (in cm−1) of hydrogen and sodium atoms, compared with the model potential approach and the experimental energies. The differences ΔE is obtained between our ab...
Article Title: One‐electron pseudopotential study of the alkali hydride cation NaH+: Structure, spectroscopy, transition dipole moments, and radiative lifetimes
Publication Title: International Journal of Quantum Chemistry -
Description Avoided crossings between the 2Σ+ and 2Π electronics states of the alkali hydride cation NaH+.
Article Title: One‐electron pseudopotential study of the alkali hydride cation NaH+: Structure, spectroscopy, transition dipole moments, and radiative lifetimes
Publication Title: International Journal of Quantum Chemistry -
Description Spectroscopic constants for the 2Σ+, 2Π and 2Δ electronic states of the alkali hydride cation NaH+.
Article Title: One‐electron pseudopotential study of the alkali hydride cation NaH+: Structure, spectroscopy, transition dipole moments, and radiative lifetimes
Publication Title: International Journal of Quantum Chemistry -
Description Radiative lifetimes of the vibrational levels of the 2Σ+ state of the alkali hydride cation NaH+.
Article Title: One‐electron pseudopotential study of the alkali hydride cation NaH+: Structure, spectroscopy, transition dipole moments, and radiative lifetimes
Publication Title: International Journal of Quantum Chemistry -
Description Partial optimized geometry structural parameters of I, II, III, and IV in the ground state by TD‐B3LYP (6–31G*), respectively. (S2 and S3 means dihedral angle between different thiophene plane and...
Article Title: Theoretical studies on structural and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, derivatives of AR20
Publication Title: International Journal of Quantum Chemistry -
Description Partial MO compositions (%) of II (2H) (a), II (1H) (b) and II (0H) (c) in ACN by TD‐B3LYP (6–31G*).
Article Title: Theoretical studies on structural and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, derivatives of AR20
Publication Title: International Journal of Quantum Chemistry -
Description Calculated absorptions (λ > 400nm) of II (2H–0H) in ACN by TD‐B3LYP (6–31G*) (CI: configuration interaction; anch: anchoring ligands; anci: ancillary ligand; thi: thiophene).
Article Title: Theoretical studies on structural and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, derivatives of AR20
Publication Title: International Journal of Quantum Chemistry -
Description Calculated absorptions (λ > 400nm) of III (2H – 0H) in ACN by TD‐B3LYP (6–31G*).
Article Title: Theoretical studies on structural and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, derivatives of AR20
Publication Title: International Journal of Quantum Chemistry -
Description Phosphorescent emission of III (2H–0H) in ACN by TD‐B3LYP (6–31G*).
Article Title: Theoretical studies on structural and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, derivatives of AR20
Publication Title: International Journal of Quantum Chemistry -
Description Solvation enthalpies and Gibbs free energies of H·, H+, and e− in benzene, methanol, and water solutions (in kcal/mol).
Article Title: A DFT study on reaction of eupatilin with hydroxyl radical in solution
Publication Title: International Journal of Quantum Chemistry -
Description Reaction enthalpy and Gibbs free energy (in kcal/mol) at 298.15 K for SEPT mechanism in gas phase, benzene, methanol and water solutions (Eupa+OH• → Eupa+• + OH−, and Eupa+• → Eupa(−H)• + H+).
Article Title: A DFT study on reaction of eupatilin with hydroxyl radical in solution
Publication Title: International Journal of Quantum Chemistry -
Description Half reaction enthalpy (IP, EA) and Gibbs free energy (IPG, EG, in kcal/mol) at 298.15 K for SEPT in gas phase, benzene, methanol, and water solutions (Eupa → Eupa+• + e− and OH• + e− → OH−).
Article Title: A DFT study on reaction of eupatilin with hydroxyl radical in solution
Publication Title: International Journal of Quantum Chemistry -
Description Reaction enthalpy and Gibbs free energy (in kcal/mol) at 298.15 K for SPLET mechanism in gas phase, benzene, methanol, and water solutions (Eupa → Eupa(−H)− + H+and Eupa(−H)− + OH• → Eupa(−H)• + OH−).
Article Title: A DFT study on reaction of eupatilin with hydroxyl radical in solution
Publication Title: International Journal of Quantum Chemistry -
Description Half reaction enthalpy (ETE) and Gibbs free energy (ETG, in kcal/mol) at 298.15 K for SEPT in gas phase, benzene, methanol, and water solutions (Eupa(−H)− → Eupa(−H)• + e−).
Article Title: A DFT study on reaction of eupatilin with hydroxyl radical in solution
Publication Title: International Journal of Quantum Chemistry -
Description Atomic spin densities and NBO charges of reactants, TSs, and products from nature orbital population analysis.
Article Title: A DFT study on reaction of eupatilin with hydroxyl radical in solution
Publication Title: International Journal of Quantum Chemistry -
Description Reaction enthalpies and Gibbs free energies (ΔrH and ΔrG), Gibbs free energies of activation (ΔrG≠), in kcal/mol, and the radio of products at 298.15 K for the HA reactions of Eupa with OH··in gas...
Article Title: A DFT study on reaction of eupatilin with hydroxyl radical in solution
Publication Title: International Journal of Quantum Chemistry -
Description Half reaction enthalpy (BDE) and Gibbs free energy (BDG in kcal/mol) at 298.15 K for the HA process in Gas phase, benzene, methanol and water solutions (Eupa → Eupa(−H)• + H•).
Article Title: A DFT study on reaction of eupatilin with hydroxyl radical in solution
Publication Title: International Journal of Quantum Chemistry -
Description Total energy and point group symmetry for the lowest‐energy conformer for each class of exohedral derivative. [Color table can be viewed in the online issue, which is available at...
Article Title: Energetic stability and electronic properties of exohedral derivatives of C20: C20Xn (X = H, F, Cl; n = 1–4)
Publication Title: International Journal of Quantum Chemistry -
Description Total and relative energies of the remaining three low‐energy conformers for each class (X = H, F, Cl) of exohedral derivatives. [Color table can be viewed in the online issue, which is available...
Article Title: Energetic stability and electronic properties of exohedral derivatives of C20: C20Xn (X = H, F, Cl; n = 1–4)
Publication Title: International Journal of Quantum Chemistry -
Description The average bond lengths (Å) within the lowest‐energy conformers of the exohedral derivatives. [Color table can be viewed in the online issue, which is available at wileyonlinelibrary.com.]
Article Title: Energetic stability and electronic properties of exohedral derivatives of C20: C20Xn (X = H, F, Cl; n = 1–4)
Publication Title: International Journal of Quantum Chemistry -
Description Gibbs free energy (kJ/mol) of the lowest‐energy C20 derivatives (see Table 1) over a temperature range of 298–3000 K. [Color table can be viewed in the online issue, which is available at...
Article Title: Energetic stability and electronic properties of exohedral derivatives of C20: C20Xn (X = H, F, Cl; n = 1–4)
Publication Title: International Journal of Quantum Chemistry -
Description Gibbs energy (kJ/mol) as a function of temperature for the C20F4 derivatives.
Article Title: Energetic stability and electronic properties of exohedral derivatives of C20: C20Xn (X = H, F, Cl; n = 1–4)
Publication Title: International Journal of Quantum Chemistry -
Description The lowest vibrational frequency (cm−1), HOMO‐LUMO gaps (eV), vertical ionization energies (VIE) and vertical electron affinities (VEA) (eV), and dipole moments (D) as obtained at the B3LYP/6‐31G*...
Article Title: Energetic stability and electronic properties of exohedral derivatives of C20: C20Xn (X = H, F, Cl; n = 1–4)
Publication Title: International Journal of Quantum Chemistry -
Description Selected structural bonding lengths obtained at the B3LYP/def2‐TZVPP level (in Å).
Article Title: Inverse sandwich complexes based on low‐valent group 13 elements and cyclobutadiene: A theoretical investigation on E‐C4H4‐E (E = Al, Ga, In, Tl)
Publication Title: International Journal of Quantum Chemistry -
Description Dissociation energies for complexes at B3LYP/def2‐TZVPP level and B3LYP/6‐311++G(d,p) (in brackets) (kcal/mol).
Article Title: Inverse sandwich complexes based on low‐valent group 13 elements and cyclobutadiene: A theoretical investigation on E‐C4H4‐E (E = Al, Ga, In, Tl)
Publication Title: International Journal of Quantum Chemistry -
Description Selected structural bonding lengths obtained at the B3LYP/def2‐TZVPP level and BP86/def2‐TZVPP level (in brackets) (in Å).
Article Title: Inverse sandwich complexes based on low‐valent group 13 elements and cyclobutadiene: A theoretical investigation on E‐C4H4‐E (E = Al, Ga, In, Tl)
Publication Title: International Journal of Quantum Chemistry
Displaying assets 1 - 30 of 2003702 in total. Search results limited to 100 out of 66791 pages. Please refine your search query.