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 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 temperaturedependent infrared (IR) active vibrational modes of CH3C(β)C(α)(ads) and I(ads) when c... 
Journal Of Computational Chemistry 33(13):1225 (2012) PMID 22415548
We report onthefly surfacehopping 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 hydrogenbonding interactions betw... 
Journal Of Computational Chemistry 33(13):1252 (2012) PMID 22396194
Given a set of spherical balls, called atoms, in threedimensional 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... 
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... 
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... 
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):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):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):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):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...