Physical chemistry
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- Mode-Specific Dynamics of CO2 Hydrogenation on Copper: The Hidden Role of Molecular Rotation
- OrbGNN: A Wave function-based Machine Learning Interelectronic Representation
- Visualizing and Quantifying Atomic Contributions to Raman Intensities governed by Spatially-Resolved Atomic Interferences
- An anharmonic liquid-entropy functional from the Mori-Zwanzig memory kernel
- Correcting basis-set errors due to the absence of the electron-electron cusp using an adiabatic correction
- Physics-Guided Concentration Inference from Resistance Transients in a Mixed-Phase SnO-SnO2 Carbon Monoxide Sensor with p-n Switching
- A simple time coarse graining method for molecular dynamics simulations of liquids
- Humidity-Controlled Inverse Gas Chromatography for Preserving the Adsorption-Relevant Surface State of Dehydration-Sensitive Pharmaceutical Hydrates
- Redox-State-Selective Hydrogen Bonding Enables High Seebeck Coefficient and High Durability of Ruthenium Thermocells
- Excited-State Dynamics in 4-Dimethylamino-4’-Nitrostilbene in Solution: The Role of Solvent Relaxation and Reabsorption Effects
- Streamlined Ultrafast Chromatography for High-Throughput Discovery and Development Chemistry via Predictive Analytical Modeling
- EZGA transition kernels bridge structure discovery and thermodynamic sampling in one engine
- Cesium Clustering and Fluoroberyllate Network Disruption in FLiBe: A Total Scattering and Molecular Dynamics Study
- Site-Specific Vibrational Dynamics to Probe Local and Global Protein Motions
- Symmetry Adapted Hierarchical Equations of Motion for Exact Simulations of Large Polariton Systems
- A Composable 3D-Printed Platform for Rapid Sequential Sample Injection in Mass Spectrometry
- MoSeS Enables Autonomous Chromatography Operation through Programmable Analytical Expertise
- Studying Protein-Ligand Interactions with In-droplet Hydrogen-Deuterium Exchange Mass Spectrometry and Molecular Dynamics Simulations
- Descriptors for orientation, induction, hydrogen donor, and acceptor intermolecular forces in mono-component non-ionic compounds and bridges between cohesion, COSMO, and free energy scales
- Transition states and dynamical bottlenecks in the Li-NC <-> Li-CN isomerizing reaction with the Lagrangian betweenness
- Simulating spectrally resolved exciton--exciton-interaction pump--probe spectroscopy
- Traumatic brain injury alters hepatic gluconeogenic metabolism assessed using hyperpolarized pyruvate
- libNLPBE: An Open-Source Python Package for Solving the Non-Linear Poisson-Boltzmann Equation
- ChemIntelligence Enables Antibody-Free, Ultra-Low-Input Profiling of Lysine Lactylation and Diverse Acyl-Proteomes
- A reaction volume bias Monte Carlo trial for sampling chemisorption in confinement