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 208. It has a price of 3678 €. It has an SJR impact factor of 1,665 and it has a best quartile of Q1. It has an SJR impact factor of 1,665.

Journal of Chemical Theory and Computation focuses its scope in these topics and keywords: molecular, field, approach, functional, dynamics, theory, force, metal, energy, density, ...

Type: Journal

Type of Copyright:


Open Access Policy: Open Choice

Type of publications:

Publication frecuency: -


3678 €

Inmediate OA

1839 €

Embargoed OA

0 €

Non OA


Journal of Chemical Theory and Computation


SJR Impact factor


H Index


Total Docs (Last Year)


Total Docs (3 years)


Total Refs


Total Cites (3 years)


Citable Docs (3 years)


Cites/Doc (2 years)




Feb 1, 2024

There is always time for success

Aims and Scope

molecular, field, approach, functional, dynamics, theory, force, metal, energy, density, calculations, simulation, coarsegrained, correlation, energies, d, chemical, ensemble, electronic, protein, peptide, modeling, methods, initio, free,

Best articles by citations

Structural Basis of the Disorder in the Tandem Zinc Finger Domain of the RNA-Binding Protein Tristetraprolin

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From Model Hamiltonians to ab Initio Hamiltonians and Back Again: Using Single Excitation Quantum Chemistry Methods To Find Multiexciton States in Singlet Fission Materials

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State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study

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

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Prediction of Excited-State Energies and Singlet-Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn-Sham Approach

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Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

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Fragment-Based Direct-Local-Ring-Coupled-Cluster Doubles Treatment Embedded in the Periodic Hartree-Fock Solution

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

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High-Efficiency Microiterative Optimization in QM/MM Simulations of Large Flexible Systems

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Computational Approach for Studying Optical Properties of DNA Systems in Solution

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Short-Range Electron Correlation Stabilizes Noncavity Solvation of the Hydrated Electron

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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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Distinguishing Biomolecular Pathways and Metastable States

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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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Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory

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Urea-Aromatic Stacking and Concerted Urea Transport: Conserved Mechanisms in Urea Transporters Revealed by Molecular Dynamics

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Enthalpic and Entropic Contributions to Hydrophobicity

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Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) Complexes

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

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Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory

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Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions

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Potential Energy Surface-Based Automatic Deduction of Conformational Transition Networks and Its Application on Quantum Mechanical Landscapes of d-Glucose Conformers

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Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory

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Uncovering Large-Scale Conformational Change in Molecular Dynamics without Prior Knowledge

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