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Journal Of Computational Chemistry

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Wiley from 1980

  1. 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...
  2. 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...
  3. 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...
  4. 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...
  5. 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...
  6. Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: evidence of small basis set superposition error compared to Gaussian basis sets.

    Journal Of Computational Chemistry 29(2):225 (2008) PMID 17565500

    Binding energies of selected hydrogen bonded complexes have been calculated within the framework of density functional theory (DFT) method to discuss the efficiency of numerical basis sets implemented in the DFT code DMol3 in comparison with Gaussian basis sets. The corrections of basis set supe...
  7. A study on orientation and absorption spectrum of interfacial molecules by using continuum model.

    Journal Of Computational Chemistry 29(2):198 (2008) PMID 17557282

    In this work, a numerical procedure based on the continuum model is developed and applied to the solvation energy for ground state and the spectral shift against the position and the orientation of the interfacial molecule. The interface is described as a sharp boundary separating two bulk media...
  8. Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling.

    Journal Of Computational Chemistry 29(2):256 (2008) PMID 17570130

    Ab initio calculations on the low-lying electronic states of SiF+ are performed using the internally contracted multireference configuration interaction method with the Davidson correction and entirely uncontracted aug-cc-pV5Z basis set. The effects of spin-orbit coupling are accounted for by th...
  9. Efficient bond function basis set for pi-pi interaction energies.

    Journal Of Computational Chemistry 29(2):275 (2008) PMID 17568433

    Systematic study has been carried out to investigate the accuracy of mid-bond functions in describing pi-pi interactions in benzene dimer. Potential energy curves are calculated for the sandwich, T-shaped, and parallel-displaced configurations of benzene dimer by adding bond functions in MP2 (se...
  10. Electronic structure and physical properties of MiXi clusters (M = B, Al; X = N, P; i = 1, 2, 3): Ab initio study.

    Journal Of Computational Chemistry 29(2):233 (2008) PMID 17565498

    Ab initio calculations of structural stability and properties of selected IIIa-Va monomers (BN, BP, AlN, AlP), and dimers and trimers thereof are presented. It was demonstrated that multireference methods are needed for an appropriate description of the electronic structure of the diatomics unde...