Dynamical Phase Transition in Kinetically Constrained Models with Energy–Activity Double-Bias Trajectory Ensemble

Elucidating Dynamical Behaviors in Kinetically Constrained Models via Energy-Activity Double-Biased Matrix Product State Analysis

Synergistic Modeling of Liquid Properties: Integrating Neural Network-Derived Molecular Features with Modified Kernel Models

Anomalous Dynamical Phase Transitions of the Ising Model Studied by the Nonequilibrium Ensemble Method: Freezing-by-Heating and Permanent Liquid

Substituent-Induced Hyperconjugation: Origin of the Structural Effects on the Efficiency of Photochemical Ring Opening

Self-Reinforced Inductive Effect of Symmetric Bipolar Organic Molecule for High-Performance Rechargeable Batteries

Enhanced Sampling for Free Energy Profiles with Post-Transition-State Bifurcations

All-Graphene Quantum Dot-Derived Battery: Regulating Redox Activity Through Localized Subdomains

Molecular electrostatic potential as a general and versatile indicator for electronic substituent effects: statistical analysis and applications

Reaction-path statistical mechanics of enzymatic kinetics