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Journal of Chemical Theory and Computation
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Top Articles
Journal of Chemical Theory and Computation
Chemistry
,
Software Engineering
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Physical Chemistry
6.4
(top 2%)
Impact Factor
6.7
(top 2%)
extended IF
205
(top 1%)
H-Index
5.8K
authors
7.7K
papers
330.3K
citations
3.5K
citing journals
88.4K
citing authors
Most Cited Articles of Journal of Chemical Theory and Computation
Title
Year
Citations
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
2008
11.7K
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
2015
4.2K
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data
2013
3.1K
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
2006
2.9K
Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles
2012
2.5K
P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation
2008
2.1K
NCIPLOT: a program for plotting non-covalent interaction regions
2011
2.1K
PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions
2011
2.1K
MMPBSA.py: An Efficient Program for End-State Free Energy Calculations
2012
1.8K
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald
2013
1.7K
The MARTINI Coarse-Grained Force Field: Extension to Proteins
2008
1.7K
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
2016
1.6K
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
2016
1.3K
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born
2012
1.2K
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0
2011
1K
A Combined Charge and Energy Decomposition Scheme for Bond Analysis
2009
991
Revised Basis Sets for the LANL Effective Core Potentials
2008
964
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
2010
959
Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values
2011
943
g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
2010
930
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
2010
892
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
2011
841
Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules
2005
833
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
2008
832
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
2009
799
previous
2013
2014
2015
How are inpact factors calculated?
The impact factor (IF) is calculated by counting citations from peer-reviewed journals only.
extended IF
also counts citations from books and conference papers. However, no patent, abstract, working papers, online documents, etc., are covered.
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