Advanced search×

Journal Of Computational Chemistry

Print ISSN
Electronic ISSN
Impact factor
Usage rank
Article count
Free count
Free percentage
PDFs via platforms
Wiley from 1980

  1. Direct dynamics study on the reaction of acetaldehyde with ozone.

    Journal Of Computational Chemistry 29(2):247 (2008) PMID 17559074

    The hydrogen abstraction reaction of ozone with acetaldehyde has been studied theoretically over the temperature range 250-2500 K. Two different reactive sites of acetaldehyde molecule, CH(3) and CHO groups have been investigated, and results confirm that the CHO group is a highly reactive site....
  2. 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...
  3. Symmetry operation measures.

    Journal Of Computational Chemistry 29(2):190 (2008) PMID 17559057

    We introduce a new mathematical tool for quantifying the symmetry contents of molecular structures: the Symmetry Operation Measures. In this approach, we measure the minimal distance between a given structure and the structure which is obtained after applying a selected symmetry operation on it....
  4. 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...
  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. 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...
  7. pyVib, a computer program for the analysis of infrared and Raman optical activity.

    Journal Of Computational Chemistry 29(2):306 (2008) PMID 17568434

    A new program called pyVib has been developed as a tool for the analysis of Gaussian (Gaussian 03, Gaussian Inc., Pittsburgh, PA) outputs of vibrational absorption (IR), Raman as well as vibrational optical activity (VOA) spectra calculations. This program has been designed to help the computati...
  8. 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...
  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. 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...