Physical chemistry
1,558 studies92 in 7 days558 in 30 days
Filters
Latest
1,558 studies
- Correlation-Driven Singlet--Triplet Inversion and Optical Spectra of N-Substituted Phenalenyls: Insights from PPP-FCI and TDDFT
- A Green-function unification of weak interactions with environmental dressing
- Tracking cellular biomolecular condensate dynamics under proteostatic stress with middle-down phosphoproteomics
- Expanding N-terminomics Coverage by Extending N-terminal Peptide Length
- Coherent Multidimensional Spectroscopy at the Few-Cycle Limit: Accounting for the Pump Spectrum
- On the importance of multi-configurational and exchange effects in molecular aggregates
- Continuous perception and adaptive metrics for scalable structure refinement
- Learning continuous reaction paths for transition-state prediction
- From Transition-State Geometry to Gap Times: What Lagrangian Betweenness Measures in Chemical Reaction Dynamics
- Multipole splats for optimized and inverted effective potentials
- Unraveling the PFAS helix: A statistical approach
- Domain-Encoded Chirality in Carbon Nanomaterials from Structural Origins and Chiroptical Responses to Biological Effects.
- Nitrite Production and Transfer Within a Levitated Water Droplet Under Nanosecond Plasma Discharge
- Alkynyl Flexion as a Design Principle for Cryoelastic Phosphorescent Crystals
- Stochastic Trace Estimation Method for Ring-Polymer Instanton Theory
- Hypervelocity impact mass spectrometry enables membrane phospholipid detection in ocean-world plumes
- Can AI Help Chemists To Solve NMR?
- MolExplain: An Interactive Tool for Explainable Molecular Property Prediction
- Reply to Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
- Benchmarking higher-ranking multipoles and polarizability tensors for small molecular systems
- An Exact Operator Formulation of Statistical Quasiparticle Theory for Nonlinear System-Bath Coupling
- Composition-Dependent Self-Diffusion Coefficients in Liquid Mixtures from Hybrid Machine Learning
- Bubble detachment from circular cavities and flat surfaces
- Polar vibrational excitations and glass-like response in relaxor PMN
- From Heuristics to Machine Learning: The Performance Ceiling for Single-Ion Magnets and Its Electronic Origin