Journal Of Computational Chemistry
 Print ISSN
 01928651
 Electronic ISSN
 1096987X
 Impact factor
 4.05
 Publisher
 wiley
 URL
 http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096987X
 Usage rank
 449
 Article count
 2537
 Free count
 89
 Free percentage
 0.0350808
 PDFs via platforms
 Wiley from 1980

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 2502500 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.... 
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 highlevel composite procedures such as W1, G3, G3B3, and G2, conventional ab initio methods such as CCSD(T) and MP2, as w... 
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.... 
Journal Of Computational Chemistry 29(2):256 (2008) PMID 17570130
Ab initio calculations on the lowlying electronic states of SiF+ are performed using the internally contracted multireference configuration interaction method with the Davidson correction and entirely uncontracted augccpV5Z basis set. The effects of spinorbit coupling are accounted for by th... 
Journal Of Computational Chemistry 29(2):157 (2008) PMID 17570138
Methods to search for lowenergy conformations, to generate a Boltzmannweighted ensemble of configurations, or to generate classicaldynamical trajectories for molecular systems in the condensed liquid phase are briefly reviewed with an eye to application to biomolecular systems. After having c... 
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 Omethylation kinetic of substituted phenols has been investigated. QTMS theory produces for... 
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... 
Journal Of Computational Chemistry 29(2):233 (2008) PMID 17565498
Ab initio calculations of structural stability and properties of selected IIIaVa 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... 
Journal Of Computational Chemistry 29(2):275 (2008) PMID 17568433
Systematic study has been carried out to investigate the accuracy of midbond functions in describing pipi interactions in benzene dimer. Potential energy curves are calculated for the sandwich, Tshaped, and paralleldisplaced configurations of benzene dimer by adding bond functions in MP2 (se... 
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... 
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 Ndimensional space (N = 2, 3, 4) contains f... 
Journal Of Computational Chemistry 29(2):211 (2008) PMID 17559075
A new drug design method, the multiple field threedimensional quantitative structureactivity relationship (MF3DQSAR), is proposed. It is a combination and development of classical 2DQSAR and traditional 3DQSAR. In addition to the electrostatic and van der Waals potentials, more potential f... 
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 HartreeFock treatments (RIJKHF) is presented. A large set of small molecules representing nearly each element in all its common oxidation states was used to assess the q... 
Journal Of Computational Chemistry 29(2):312 (2008) PMID 17557284
The PyFrag program (released as PyFrag2007.01) is a "wraparound" 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... 
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 redshifted N2 ... HX and linear blueshifted N2 ... HKrX complexes were determined by ab initio computations, with and w... 
Journal Of Computational Chemistry 29(2):280 (2008) PMID 17559073
The multidimensional conformational potential energy hypersurfaces (PEHSs) for cisciscis 1,4,7 cyclononatriene (I), Tribenzocyclononatriene (TBCN) (II), and cisciscis cyclic triglycine (III) were comprehensively investigated at the HartreeFock (HF/631G(d)) and density functional theory (B3... 
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... 
Journal Of Computational Chemistry 29(2):176 (2008) PMID 17559072
Detailed ab initio studies on the electronic structure and optical properties of the heavymetal 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 ... 
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... 
Journal Of Computational Chemistry 29(1):38 (2008) PMID 17705162
Azolebridged 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 azolebridged plati...