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Displaying assets 1 - 30 of 3878 in total. Search results limited to 100 out of 130 pages. Please refine your search query.
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Description Kinetic and thermodynamic parameters of gas‐phase elimination of 4‐methoxy‐1‐chlorobutane at 440°C. Route 2 for 4‐methoxy‐1‐butene formation.
Article Title: Theoretical study of methoxy group influence in the gas‐phase elimination kinetics of methoxyalkyl chlorides
Publication Title: International Journal of Quantum Chemistry -
Description Determination of backbone coordinates.
Article Title: Protein backbone structure determination using RDC: An inverse kinematics approach with fast and exact solutions
Publication Title: International Journal of Quantum Chemistry -
Description Rank three critical points classification according to the sign of the Hessian eigenvalues, λ1≤λ2≤λ3
Article Title: The localized electrons detector as an ab initio representation of molecular structures
Publication Title: International Journal of Quantum Chemistry -
Description Many body interaction energy analysis of zwitter−ion formation in Gly...(H2O)2 complex computed at the B3LYP/6−311++G(2d,2p) level.
Article Title: Structuring and destructuring effects along a pathway toward formation of zwitterionic glycine···(H2O)2 complex: many body analysis of clusters and molecular electrostatic potential investigations
Publication Title: International Journal of Quantum Chemistry -
Description Primary rainbow angles per collisional energy: Calculated and experimental 8 results.
Article Title: Dynamics for the dynamic Frank Harris: Exploring H+ + CF4 at Elab = 20 and 30 eV
Publication Title: International Journal of Quantum Chemistry -
Description Total energies and energy errors for a single H2O molecule (monomer) and two noninteracting H2O molecules (dimer)
Article Title: Unitary perturbation theory applied to multiconfigurational reference functions
Publication Title: International Journal of Quantum Chemistry -
Description Relative energies (ΔG in kJ mol−1) for hydrogen‐, chlorine‐, and oxygen‐bonded complexes for substituted anilines[a] calculated at the B3LYP/6‐311+G(d,p) level.
Article Title: Reactivity of amines with hypochlorous acid: Computational study of steric, electronic, and medium effects
Publication Title: International Journal of Quantum Chemistry -
Description Molecular geometry and spin density of CH3CH2. Rotation angle is 0°a
Article Title: Intuitive local picture for spin polarization of chemical bonds
Publication Title: International Journal of Quantum Chemistry -
Description Ligands investigated in this work
Article Title: Quantum chemistry benchmarking of binding and selectivity for lanthanide extractants
Publication Title: International Journal of Quantum Chemistry -
Description Nucleus independent chemical shift (NICS, ppm) values at different rings of multi‐decker sandwich compounds.
Article Title: Multi‐decker sandwich complexes using Be32− and Mg32− dianions
Publication Title: International Journal of Quantum Chemistry -
Description Geometry of different conformers of 2a·Ca in the ground and S1 excited state (average of several conformers)
Article Title: Ab initio study of the structure, spectral, ionochromic, and fluorochromic properties of benzoazacrown‐containing dyes as potential optical molecular sensors
Publication Title: International Journal of Quantum Chemistry -
Description A summary of optimized geometrical parameters (bond lengths in Å) of the polyene oligomers (n = 1 − β‐carotene).
Article Title: Length‐dependence of electron transfer coupling matrix in polyene wires: Ab initio molecular orbital theory study
Publication Title: International Journal of Quantum Chemistry -
Description Torsion angles of sugar‐phosphate backbone (definitions are in Fig. 1) and average value of the angles between the base planes (φ) for the calculated BII conformations of dDMP‐Na+ complexes
Article Title: DFT study of polymorphism of the DNA double helix at the level of dinucleoside monophosphates
Publication Title: International Journal of Quantum Chemistry -
Description Bond distances in radicals issued from radical cation of baicalein, optimized at the B3LYP/6‐311+G(2df,p) level of theory
Article Title: Structure and reactivity of baicalein radical cation
Publication Title: International Journal of Quantum Chemistry -
Description Energy differences and free energy ΔG 2980 in kcal/mol for critical points in Figure 3 and Hammett ρ values with R2 for plots found in Supporting Information.
Article Title: Correlation analysis of the interconversion and nitrogen loss reactions of aryl pentazenes and pentazoles derived from aryl diazonium and azide ions
Publication Title: International Journal of Quantum Chemistry -
Description The blocked Hamiltonian matrix
Article Title: The role of rotational relaxation in the intersystem crossing between a triplet and a singlet electronic state
Publication Title: International Journal of Quantum Chemistry -
Description Atomic charges and bond lengths in the neutral polyenes 1, 3a, 3b and their dications 4, 6a, 6b at n = 5.
Article Title: Solitonic waves in polyene dications and principles of charge carrier localization in π‐conjugated organic materials
Publication Title: International Journal of Quantum Chemistry -
Description Calculated IPs and atomic transition energies for Fr atom.
Article Title: Electronic, spectra, and spin orbit interaction for FrAr van der Waals system
Publication Title: International Journal of Quantum Chemistry -
Description The similarity–dissimilarity among the nine RNAs of Table I as reported by Li, Wang, and Xing (part above the main diagonal) and the corresponding values as reported by Gao and Zhang (part below...
Article Title: Spectrum‐like graphical representation of RNA secondary structure
Publication Title: International Journal of Quantum Chemistry -
Description Excitation localization diagrams for the two lowest optical transitions in pentacene.
Article Title: Electron invariants and excited state structural analysis for electronic transitions within CIS, RPA, and TDDFT models
Publication Title: International Journal of Quantum Chemistry -
Description Number of atoms and chiral vectors for the studied boron nitride monolayers with a translational vector T = 8.65 Å
Article Title: Energetic stability of boron nitride nanostructures doped with one carbon atom
Publication Title: International Journal of Quantum Chemistry -
Description B3LYP and MP2/6‐31G* polarizability of benzene‐TCNE complex including effect of vibrations (all values are in a.u.; 1 a.u. = 1 Bohr3).
Article Title: MP2 and DFT study of IR spectra of TCNE‐methylsubstituted benzene complexes: Is charge transfer important?
Publication Title: International Journal of Quantum Chemistry -
Description Optimized geometries of purine, adenine, and 9‐methyladenine.a
Article Title: Density functional theory studies on molecular structure and IR spectra of 9‐methyladenine: A scaled quantum mechanical force field approach
Publication Title: International Journal of Quantum Chemistry -
Description Crystal structure of TiO2 anatase (A) unit cell and (B) 2 × 2 × 1 supercell. Titanium and oxygen atoms are shown as gray and red spheres, respectively
Article Title: Understanding the synergistic effects, optical and electronic properties of ternary Fe/C/S‐doped TiO2 anatase within the DFT + U approach
Publication Title: International Journal of Quantum Chemistry -
Description The transition moments (in Debye) of ClOBrO excited state at MRCI level of theory.
Article Title: CCSD(T) and MRCI studies on the ground and excited states of BrOClO and ClOBrO
Publication Title: International Journal of Quantum Chemistry -
Description Mean absolute errors (MAEs) and mean signed errors (MSEs) in ppm for NMR shieldings of 22 main‐group molecules (32 nonhydrogen shieldings).
Article Title: Advances in local hybrid exchange‐correlation functionals: from thermochemistry to magnetic‐resonance parameters and hyperpolarizabilities
Publication Title: International Journal of Quantum Chemistry -
Description Relative potential energy (ΔE0) and relative Gibbs free energy (ΔG0) for all the stationary points, activation potential energy (ΔE*), activation Gibbs free energy (ΔG*),and rate constants (K) at...
Article Title: Atmospheric degradation mechanisms of a simulant organophosphorus pesticide isopropyl methyl methylphosphonate: A theoretical consideration
Publication Title: International Journal of Quantum Chemistry -
Description Comparison of theoretical BDEs (kJ/mol) for typical CC, CN, and NN bonds at the G2 and B3LYP/6‐31G* levels.
Article Title: A theoretical investigation on the structures, densities, detonation properties, and pyrolysis mechanism of the nitro derivatives of phenols
Publication Title: International Journal of Quantum Chemistry -
Description The dipole moments of reactant states at the transition‐state structure (μ in D), electron‐transfer coupling matrix elements (Vrp in kJ mol−1), and reorganization energies (λ in kJ mol−1).
Article Title: Theoretical study of electron transfer in uranyl(VI)–uranyl(V) complexes in solution
Publication Title: International Journal of Quantum Chemistry -
Description Mulliken populations and charges of Cl(AuPH3) 2+ and [Cl(AuPH3) 2+]2 (at Xα/TZ2P level).
Article Title: Density functional study of aurophilic interaction in Cl(AuPH3) 2+ and in its dimerization
Publication Title: International Journal of Quantum Chemistry
Displaying assets 1 - 30 of 3878 in total. Search results limited to 100 out of 130 pages. Please refine your search query.