Physical chemistry
1,558 studies92 in 7 days558 in 30 days
Filters
Latest
1,558 studies
- Efficient Spin-Orbit Coupling in Algebraic Diagrammatic Construction Theory: A State-Interaction Approach
- Through the Looking-Glass: Efficient Parity-Complete Learning via Local O(2) Frames
- Quantum Thermodynamics of Electron Transport along Chains of Redox Centers
- Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark
- ConSolv: Solvent-Conditional Machine Learning Implicit Solvent Potential
- Electron spin–torsion coupling in open shell molecules displaying a large amplitude torsional motion
- Length scales in electrolytes
- Terazosin Activates or Inhibits Human Phosphoglycerate Kinase 1 on a Dose-Dependent Basis: Mechanistic and Structural Insights by NMR.
- Embracing triplet nitrenes for C-to-N replacement of complex bicyclic (hetero)aryl azides
- Conjunctive Targeting Links Drug Synergy to Emergent Proteome Structural States
- Large integration time-step in molecular dynamics simulation artificially enhances the strength of hydrophobic interaction
- Ultrafast Electron Microscopy: A Quantitative Platform for Nonequilibrium Materials Research
- Combining physical models with dynamically acquired experimental information for the optimization of multicomponent NASICON fast ionic conductors in a self-driving laboratory
- Strong-Field-Driven Non-Linear Electron Dynamics in Thiophene Oligomers
- A System-Independent Metadynamics Strategy for Reactive Training Data: Application to Gas-Phase Organic Reactions
- Non-Equilibrium Dynamics of the Time-Dependent Excitonic Coupling in Fluorescent Protein Dimers
- Mechanically resilient, hybrid silicone aerogel for thermal insulation, daytime radiative cooling and sustained flame protection
- Methylene blue removal from water using chaya-derived biochar: Effect of metabolite extraction on adsorption
- Thallium isotopic fractionation during adsorption onto natural manganese oxides: a comparison with synthesized analogs
- Symmetric versus asymmetric electron transfer in symmetric molecules
- The Transition Seam Ansatz of Kinetic Theory
- Charge Loss of Proteins in vacuo: Implications for Native Mass Spectrometry and Ion Mobility
- Heavy‐Atom Tunneling at Room Temperature Revealed by Instanton Theory
- Conformational dynamics for catalysis beyond the Sabatier limit
- ElectrolyteMD-Bench: How Well Do AI Agents Conduct Molecular Dynamics Studies across Electrolyte Solvation Regimes?