Journal of Chemical Theory and Computation

Title Publication Date Language Citations
Born–Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles2024/04/22English
Time-Dependent Multilevel Density Functional Theory2024/04/22English
Beyond Explored Functionals: A Computational Journey of Two-Photon Absorption2024/04/22English
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery2024/04/20English
From Latent Dynamics to Meaningful Representations2024/04/22English
XMECP: Reaching State-of-the-Art MECP Optimization in Multiscale Complex Systems2024/04/23English
Issue Publication Information2024/04/23English
Encoding a Many-Body Potential Energy Surface into a Grid-Based Matrix Product Operator2024/04/22English
Secondary Conformational Checkpoint in CRISPR-Cas92024/04/16English
Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations2024/04/16English
Efficient Exploitation of Numerical Quadrature with Distance-Dependent Integral Screening in Explicitly Correlated F12 Theory: Linear Scaling Evaluation of the Most Expensive RI-MP2-F12 Term2024/04/16English
Quantum Algorithmic Approach to Multiconfigurational Valence Bond Theory: Insights from Interpretable Circuit Design2024/04/16English
The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics2024/02/19English
Quantum Cluster Equilibrium Theory for Multicomponent Liquids2024/02/19English
Simulations of Functional Motions of Super Large Biomolecules with a Mixed-Resolution Model2024/02/20English
Solvent Distribution Effects on Quantum Chemical Calculations with Quantum Computers2024/02/20English
Surrogate Modeling of the Relative Entropy for Inverse Design Using Smolyak Sparse Grids2023/09/13English
Coarse-Grained Modeling Using Neural Networks Trained on Structural Data2023/09/15English
Issue Editorial Masthead2023/09/26English
Issue Publication Information2023/09/26English
Probabilistic Approach to Low Strain Rate Atomistic Simulations of Ultimate Tensile Strength of Polymer Crystals2023/08/29English
Reproducing the Reaction Route Map on the Shape Space from Its Quotient by the Complete Nuclear Permutation-Inversion Group2023/08/29English
Quantum Circuit Matrix Product State Ansatz for Large-Scale Simulations of Molecules2023/07/28English
Caracal: A Versatile Ring Polymer Molecular Dynamics Simulation Package2023/08/09English
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support2023/08/30English
Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands2023/08/30English
Issue Publication Information2023/09/12English
Issue Editorial Masthead2023/09/12English
Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics2023/09/12English
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings2023/09/12English