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Journal Of Computational Chemistry

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Wiley from 1980

  1. Temperature dependence of vibrational modes of CH3CC(ads) and I(ads) coadsorbed on Ag(111): Ab initio molecular dynamics approach.

    Journal Of Computational Chemistry 33(13):1274 (2012) PMID 22396216

    Ab initio molecular dynamics simulations accompanied by a Fourier transform of the dipole moment (aligned perpendicular to the surface) autocorrelation function are implemented to investigate the temperature-dependent infrared (IR) active vibrational modes of CH3C(β)C(α)(ads) and I(ads) when c...
  2. Monomeric adenine decay dynamics influenced by the DNA environment.

    Journal Of Computational Chemistry 33(13):1225 (2012) PMID 22415548

    We report on-the-fly surface-hopping dynamics simulations of single adenine embedded in solvated DNA oligomers, (dA)10 and (dA)10·(dT)10. Both model systems are found to decay from the S1 to the S0 state via distinct monomeric channels, on account of the strong hydrogen-bonding interactions betw...
  3. Beta-decomposition for the volume and area of the union of three-dimensional balls and their offsets.

    Journal Of Computational Chemistry 33(13):1252 (2012) PMID 22396194

    Given a set of spherical balls, called atoms, in three-dimensional space, its mass properties such as the volume and the boundary area of the union of the atoms are important for many disciplines, particularly for computational chemistry/biology and structural molecular biology. Despite many pre...
  4. Chemical reactivity in the framework of pair density functional theories.

    Journal Of Computational Chemistry 33(13):1240 (2012) PMID 22392363

    Chemical reactivity descriptors are derived within the framework of the pair density functional theory. These indices provide valuable information about bonding rearrangements and activating mechanisms upon electrophilic or nucleophilic reactions. Indices derived and tested in this work represen...
  5. A stepwise retro-imino-ene as a key step in the mechanism of allene formation via the Crabbé acetylene homologation.

    Journal Of Computational Chemistry 33(13):1236 (2012) PMID 22389177

    The mechanism of the acetylene homologation procedure accidentally discovered and further developed by Crabbé and coworkers is unknown. Kinetic isotope effect (KIE) experiments, however, suggest that an intramolecular hydrogen shift is the key step of the transformation. In this work, we present...
  6. Assessment of theoretical methods for the calculation of methyl cation affinities.

    Journal Of Computational Chemistry 29(2):291 (2008) PMID 17570129

    The methyl cation affinity (MCA; 298 K) of a variety of neutral and anionic bases has been examined computationally with a wide variety of theoretical methods. These include high-level composite procedures such as W1, G3, G3B3, and G2, conventional ab initio methods such as CCSD(T) and MP2, as w...
  7. Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols.

    Journal Of Computational Chemistry 29(2):266 (2008) PMID 17573673

    The usefulness of a novel type of electronic descriptors called quantum topological molecular similarity (QTMS) indices for describing the quantitative effects of molecular electronic environments on the O-methylation kinetic of substituted phenols has been investigated. QTMS theory produces for...
  8. A comparative study of some red- and blue-shifted linear H-bonded complexes of N2.

    Journal Of Computational Chemistry 29(2):298 (2008) PMID 17573674

    Bond length changes, harmonic vibrational frequency shifts, and changes in the proton magnetic shielding of HX and HKrX (X = F, Cl) on complexation with N2 to form the linear red-shifted N2 ... HX and linear blue-shifted N2 ... HKrX complexes were determined by ab initio computations, with and w...
  9. Numerical computations of molecular reactions in associated systems caused by the formation of fractal structures.

    Journal Of Computational Chemistry 29(2):220 (2008) PMID 17557283

    The interaction between particles in a system containing fractal clusters has been computationally simulated. The fractal structure of the system has been demonstrated to determine the kinetic characteristics of particle interaction. If a system in an N-dimensional space (N = 2, 3, 4) contains f...
  10. On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review.

    Journal Of Computational Chemistry 29(2):157 (2008) PMID 17570138

    Methods to search for low-energy conformations, to generate a Boltzmann-weighted ensemble of configurations, or to generate classical-dynamical trajectories for molecular systems in the condensed liquid phase are briefly reviewed with an eye to application to biomolecular systems. After having c...