Journal Of Computational Chemistry

Print ISSN
0192-8651
Electronic ISSN
1096-987X
Impact factor
4.05
Publisher
wiley
URL
http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X
Usage rank
449
Article count
2537
Free count
89
Free percentage
0.0350808
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...
  11. 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...
  12. Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR).

    Journal Of Computational Chemistry 29(2):211 (2008) PMID 17559075

    A new drug design method, the multiple field three-dimensional quantitative structure-activity relationship (MF-3D-QSAR), is proposed. It is a combination and development of classical 2D-QSAR and traditional 3D-QSAR. In addition to the electrostatic and van der Waals potentials, more potential f...
  13. Hartree-Fock exchange fitting basis sets for H to Rn.

    Journal Of Computational Chemistry 29(2):167 (2008) PMID 17568435

    For elements H to Rn (except Lanthanides), a series of auxiliary basis sets fitting exchange and also Coulomb potentials in Hartree-Fock treatments (RI-JK-HF) is presented. A large set of small molecules representing nearly each element in all its common oxidation states was used to assess the q...
  14. PyFrag--Streamlining your reaction path analysis.

    Journal Of Computational Chemistry 29(2):312 (2008) PMID 17557284

    The PyFrag program (released as PyFrag2007.01) is a "wrap-around" for the Amsterdam Density Functional (ADF) package and facilitates the extension of the fragment analysis method implemented in ADF along an entire potential energy surface. The purpose is to make analyses of reaction paths and ot...
  15. 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...
  16. Ring inversion in 1,4,7 cyclononatriene and analogues: Ab initio and DFT calculations and topological analysis.

    Journal Of Computational Chemistry 29(2):280 (2008) PMID 17559073

    The multidimensional conformational potential energy hypersurfaces (PEHSs) for cis-cis-cis 1,4,7 cyclononatriene (I), Tribenzocyclononatriene (TBCN) (II), and cis-cis-cis cyclic triglycine (III) were comprehensively investigated at the Hartree-Fock (HF/6-31G(d)) and density functional theory (B3...
  17. 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...
  18. Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3, and CuN3.

    Journal Of Computational Chemistry 29(2):176 (2008) PMID 17559072

    Detailed ab initio studies on the electronic structure and optical properties of the heavy-metal azides have been performed using density functional theory within the generalized gradient approximation. An analysis of band structure, density of states, charge transfer, and bond order shows that ...
  19. Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations.

    Journal Of Computational Chemistry 29(2):185 (2008) PMID 17565501

    Holthausen has recently provided a comprehensive study of density functional theory for calculating the s/d excitation energies of the 3d transition metal cations. This study did not include the effects of scalar relativistic effects, and we show here that the inclusion of scalar relativistic ef...
  20. Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure.

    Journal Of Computational Chemistry 29(1):38 (2008) PMID 17705162

    Azole-bridged diplatinum compounds are promising new anticancer drugs designed to induce small distortions upon DNA alkylation, able to circumvent resistance problems of existing platinum drugs. Hybrid quantum classical (QM/MM) molecular dynamics (MD) simulations of different azole-bridged plati...