Default: Journal of Chemical Theory and Computation

ISSN: 1549-9618

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Journal of Chemical Theory and Computation Q1 Unclaimed

American Chemical Society United States
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Journal of Chemical Theory and Computation is a journal indexed in SJR in Physical and Theoretical Chemistry and Computer Science Applications with an H index of 165. It has a price of 3678 €. It has an SJR impact factor of 1,759 and it has a best quartile of Q1.

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Open Access Policy: Open Choice

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Publication frecuency: -


3678 €

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Journal of Chemical Theory and Computation


SJR Impact factor


H Index


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Total Docs (3 years)


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Citable Docs (3 years)


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Best articles

A Dynamic Equilibrium of Three Hydrogen-Bond Conformers Explains the NMR Spectrum of the Active Site of Photoactive Yellow Protein

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A New Method To Evaluate Excited States Lifetimes Based on Green's Function: Application to Dye-Sensitized Solar Cells

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A QTAIM and Electron Delocalization Computational Study of tert-Butylmethylene, Trimethylsilylmethylene, and Trimethylgermylmethylene. A New Method for Unambiguously Characterizing the Bonding between Pairs of Atoms in Reaction Intermediates

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Ab InitioAtom-Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer

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Adiabatic Approximation in Explicit Solvent Models of RedOx Chemistry

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An Efficient Low Storage and Memory Treatment of Gridded Interaction Fields for Simulations of Macromolecular Association

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An EOM-CCSD-PCM Benchmark for Electronic Excitation Energies of Solvated Molecules

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Base Flipping in a GCGC Containing DNA Dodecamer: A Comparative Study of the Performance of the Nucleic Acid Force Fields, CHARMM, AMBER, and BMS

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Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method

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Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

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Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange

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Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions

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Comparing an All-Atom and a Coarse-Grained Description of Lipid Bilayers in Terms of Enthalpies and Entropies: From MD Simulations to 2D Lattice Models

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Comparison of Molecular and Primitive Solvent Models for Electrical Double Layers in Nanochannels

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Comparison of Molecular Dynamics with Classical Density Functional and Poisson-Boltzmann Theories of the Electric Double Layer in Nanochannels

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Computational Approach for Studying Optical Properties of DNA Systems in Solution

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Computing pKa Values in Different Solvents by Electrostatic Transformation

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Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models

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Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules

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Deriving Coarse-Grained Charges from All-Atom Systems: An Analytic Solution

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Diabatic Definition of Geometric Phase Effects

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Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+

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Dissecting the Influence of Protein Flexibility on the Location and Thermodynamic Profile of Explicit Water Molecules in Protein-Ligand Binding

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Distinguishing Biomolecular Pathways and Metastable States

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