3.5(top 4%)
Impact Factor
3.7(top 4%)
extended IF
239(top 1%)
H-Index
4.1K
authors
7.4K
papers
572.6K
citations
5.9K
citing journals
153K
citing authors

Most Cited Articles of Journal of Computational Chemistry

TitleYearCitations
UCSF Chimera--a visualization system for exploratory research and analysis200426.5K
Semiempirical GGA-type density functional constructed with a long-range dispersion correction200619.1K
General atomic and molecular electronic structure system199317.2K
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations198313K
Scalable molecular dynamics with NAMD200512.7K
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading201011.7K
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility200911.7K
Multiwfn: a multifunctional wavefunction analyzer201211.6K
Development and testing of a general amber force field200410.7K
Effect of the damping function in dispersion corrected density functional theory201110.4K
GROMACS: fast, flexible, and free200510.3K
LINCS: A linear constraint solver for molecular simulations199710.2K
Chemistry with ADF20017.6K
Optimization of parameters for semiempirical methods I. Method19896.6K
The Amber biomolecular simulation programs20056.2K
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model20035.8K
CHARMM: the biomolecular simulation program20095.5K
Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li–F19835.5K
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models19924.8K
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method19924.7K
PACKMOL: a package for building initial configurations for molecular dynamics simulations20093.8K
Accurate description of van der Waals complexes by density functional theory including empirical corrections20043.7K
Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis19903.7K
cclib: a library for package-independent computational chemistry algorithms20083.7K
A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations20033.6K