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Description The calculational thermodynamic and kinetic parameters.
Article Title: Theoretical study on the mechanism for the thermal rearrangement reactions of 2‐silylethyl acetate H3SiCH2CH2OCOCH3
Publication Title: International Journal of Quantum Chemistry -
- Identifier
- qua26515-tbl-0001
- License Type
- CC-BY-NC-ND
- Rights Holder
- Creative Commons by John Wiley & Sons
Description TABLE
Article Title: Insight into the X‐ray absorption spectra of Cu‐porphyrazines from electronic structure theory
Publication Title: International Journal of Quantum Chemistry -
Description Calculated equilibrium constants K1 (in molecules−1 cm3), tunneling corrections (κ) at 298 K, rate constants (in cm3 molecules−1 s−1), and branching ratios for each individual channel in the DEGDVE...
Article Title: Tropospheric degradation of ethylene glycol monovinyl and divinyl ethers: A mechanistic and kinetic study
Publication Title: International Journal of Quantum Chemistry -
Description Scaled out‐of‐plane benzene frequencies 15.
Article Title: Exact mathematical treatment of the modifications of finite‐dimensional quantum systems
Publication Title: International Journal of Quantum Chemistry -
Description Examples of alternating binary copolymers assembled from parent monomers A and B.
Article Title: Quantum‐chemical‐aided design of copolymers with tailored bandgaps and effective masses: The role of composition
Publication Title: International Journal of Quantum Chemistry -
Description The hydrogen band energy at various levels of theory (kJ/mol)
Article Title: Evaluation of the origin of conformational and tautomeric preferences in N‐formylformamide – A quantum chemical study
Publication Title: International Journal of Quantum Chemistry -
Description Mulliken charges calculated by the post‐SCF and SCF procedures of the LRD method.
Article Title: Self‐consistent field treatment and analytical energy gradient of local response dispersion method
Publication Title: International Journal of Quantum Chemistry -
Description Relativistic energies (au) of the core‐excited quartet states 1s2lnl′ 4Po(m) (m = 1–5) and 1s2pnp 4P(m) (m = 1–5) for Li‐like N4+ and F6+ions.
Article Title: High‐lying core‐excited quartet states in Li‐like N4+ and F6+ ions
Publication Title: International Journal of Quantum Chemistry -
Description The parameters of optimized geometries for anionic Si6H 5−.
Article Title: The structures, thermochemistry, and electron affinities of hydrogenated silicon clusters Si6Hn/Si6H n− (n = 3–14)
Publication Title: International Journal of Quantum Chemistry -
Description Predicted fundamental vibration frequencies of the nitrile and methyl torsional modes of n‐propyl cyanide in the different stable conformers
Article Title: Analysis of the nitrile and methyl torsional vibrations of n‐propyl cyanide in its S0 electronic state
Publication Title: International Journal of Quantum Chemistry -
Description Hydrogen bonding length of optimized geometries in “the optimized structure” (in Å).
Article Title: Sequence dependent proton‐transfer reaction in stacked GC pair I: The possibility of proton‐transfer reactions
Publication Title: International Journal of Quantum Chemistry -
Description Energy profiles calculated for the transformation of B to P1. The solvent‐corrected free energies in the PCM model have been given in kcal/mol. PCM, polarizable continuum model
Article Title: Mechanistic insight into the rhodium(III)‐catalyzed ortho‐selective coupling of diverse arenes with 4‐acyl‐1‐sulfonyltriazoles: A computational study
Publication Title: International Journal of Quantum Chemistry -
Description Performance of SC‐IVR approach
Article Title: Direct calculation of the rate coefficients on the grid: Exact quantum versus semiclassical results for N + N2
Publication Title: International Journal of Quantum Chemistry -
Description TABLE
Article Title: Atomic and ionic polarizabilities of B, C, N, O, and F
Publication Title: International Journal of Quantum Chemistry -
Description Structures of free base, cationic, and hydrochloride species of amantadine
Article Title: Normal internal coordinates, force fields, and vibrational study of species derived from antiviral adamantadine
Publication Title: International Journal of Quantum Chemistry -
Description MRCI vertical excitation energies (eV) at 13B1 geometry for low‐lying states not included in Table V.
Article Title: Ground and low‐lying excited C2v states of FeO2—A challenge to computational methods
Publication Title: International Journal of Quantum Chemistry -
Description A, The correlation of ΔGCP and μ of each basic AA. B, The correlation of ΔGCP and μ of each basic AAs+
Article Title: Binding properties of cucurbit[7]uril to neutral and protonated amino acids: A theoretical study
Publication Title: International Journal of Quantum Chemistry -
Description Calculated lattice constants, bulk moduli, and bandgap energies for Al0.75(Co/Ni)0.25N
Article Title: Theoretical investigation of half‐metallicity in Co/Ni substituted AlN
Publication Title: International Journal of Quantum Chemistry -
Description NICS values calculated at the center and 1.0 Å above the center of rings (in ppm) and some other NMR parameters calculated at the B3LYP/6‐311++G** level of theory.
Article Title: The O···H intramolecular hydrogen bond in 4‐X‐2‐hydroxybenzaldehydes: The relationships between geometrical parameters, estimated binding energies, and NMR data
Publication Title: International Journal of Quantum Chemistry -
Description Thermodynamic properties from DSC studies of DLPC bilayer dynamics
Article Title: Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study
Publication Title: International Journal of Quantum Chemistry -
Description Part of the eigenvalues and Mulliken populations of Asn with the potential of seven water molecules.
Article Title: Equivalent potential of water for electronic structure of asparagine
Publication Title: International Journal of Quantum Chemistry -
Description Energy decomposition analysis for fullerene‐H2‐porphyrin (H2P) and Zinc metalloporphyrin (ZnP) interaction
Article Title: Nature of C60 and C70 fullerene encapsulation in a porphyrin‐ and metalloporphyrin‐based cage: Insights from dispersion‐corrected density functional theory calculations
Publication Title: International Journal of Quantum Chemistry -
Description Trajectory calculations results for the reaction HS(0,1) + O2(v″,1) (continuation)
Article Title: Influence of oxygen vibrational excitation on HS + O2 reactive collisions
Publication Title: International Journal of Quantum Chemistry -
Description Single point energy comparisons of a PSF and associated COR file evaluated in CHARMM c35b1 and the corresponding CHAMBER produced prmtop and inpcrd evaluated in SANDER for the “DHFR” test case.
Article Title: CHAMBER: Comprehensive support for CHARMM force fields within the AMBER software
Publication Title: International Journal of Quantum Chemistry -
Description Solvation free energies and their components for the DMP and DHF moleculesa
Article Title: The QM/MM‐ER studies for the origin of the antioxidative properties of MCI‐186 in aqueous solutions
Publication Title: International Journal of Quantum Chemistry -
Description Chemical structure of p‐DTS(FBTTh2)2 (D2 = bithiophene, A = 5‐fluoro‐2,1,3‐benzothiadiazole, D1 = silol dithiophene, R1 = n‐hexyl, R2 = 2‐ethylhexyl), new molecule 1 (BDPS, D2 = bithiophene, A =...
Article Title: Theoretical studies of photovoltaic properties of five new silol dithiophene based D2‐A‐D1‐A‐D2 donors
Publication Title: International Journal of Quantum Chemistry -
Description The relative stabilities of ground and transition state of NH‐11 and MA at various levels of theory.
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 Excitation localization diagrams for the three low‐lying optical excitations in cis‐enediyne.
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 Selected system properties along the reaction coordinate in a HQ+ •OH reaction: (A), OH bond lengths, (B), distance between oxygen atoms, (C), electron density ρ in OH BCPs, (D), Laplacian of...
Article Title: Mechanistic insights on how hydroquinone disarms OH and OOH radicals
Publication Title: International Journal of Quantum Chemistry -
Description The mean electron populations ($\overline{N}$ in e) of the ELF‐basins in different steps of the HCCH + HNO2 → H2C2O2NH reaction studied at the B3LYP/6‐31+G(d) computational level
Article Title: A mechanism of the 1,3‐dipolar cycloaddition between the hydrogen nitryl HNO2 and acetylene HCCH: The electron localization function study on evolution of the chemical bonds
Publication Title: International Journal of Quantum Chemistry