Journal Of Computational Chemistry
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- Wiley from 1980
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 temperature-dependent infrared (IR) active vibrational modes of CH3C(β)C(α)(ads) and I(ads) when c...
We report on-the-fly surface-hopping 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 hydrogen-bonding interactions betw...
Given a set of spherical balls, called atoms, in three-dimensional 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...
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...
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...
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...
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...
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...
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...
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...