All fields · Atomic and Molecular Physics, and Optics

JournalQ1· SCImago 2025

Journal of Chemical Theory and Computation

ISSN 1549-9618

• Q1Quartile
• 1.00SJR
• 248h-index
• 19papers summarised

About this journal

Journal of Chemical Theory and Computation is a Q1 journal by SCImago Journal Rank (2025 data), with an SJR of 1.00 and an h-index of 248. Most of its papers in the Pofolia pool fall under Atomic and Molecular Physics, and Optics. Pofolia holds AI summaries of 19 paper(s) from this journal; the most cited is “PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory…” (7622 citations).

The quartile (Q1–Q4) is the journal's percentile position within its subject area by SCImago Journal Rank; Q1 is the top 25%. What is a Q1 journal? · What is the h-index?

Most-cited papers in Atomic and Molecular Physics, and Optics →

Papers we summarise from this journal

• PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data2013 · 7622 citations
• <i>MMPBSA.py</i>: An Efficient Program for End-State Free Energy Calculations2012 · 4537 citations
• GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions2019 · 4319 citations
• Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald2013 · 3578 citations
• OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins2015 · 3152 citations
• gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS2021 · 3119 citations
• A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (<i>Z</i> = 1–86)2017 · 1975 citations
• OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space2021 · 1940 citations
• Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts2013 · 1184 citations
• OpenMolcas: From Source Code to Insight2019 · 1148 citations
• Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations2019 · 1082 citations
• OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation2012 · 756 citations
• Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding2014 · 364 citations
• Can DFT-Trained Neural Network Potentials Reproduce Structure, Solvation, and Water-Exchange Properties in Aqueous Magnesium Solutions?2026 · 1 citations
• Localized and Delocalized Nonadiabatic Vibronic Models Unravel Chiroptical Trends and Design Principles in Symmetric π Conjugated Macrocycles2026 · 1 citations
• Spin Manifolds in the [Fe4S4(SCH3)4]2– Cluster from Localized Active Space State Interaction Singles and Pair-Density Functional Theory2026 · 1 citations
• Data-Driven Approach for Predicting Long-Time Anomalous Transport from Short Trajectories2026 · 0 citations
• Electron Spin Decoherence due to Hindered Rotation in Donor-Bridge-Acceptor Linked Molecules2026 · 0 citations
• Coupling Quantum Mechanical Modeling and Molecular Dynamics on Heterogeneous Supercomputers for Studying Distal Mutation Effects on Drug Binding in HIV-12026 · 0 citations

Journals in the same field

See every journal in the field →