Physical chemistry
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- Quasiparticle quantum simulation of materials with the Bethe-Salpeter equation
- Preparation sequence controls oxygen partitioning between boron and lithium on tungsten
- Correlated memory effect of environment in radical-pair magnetoreception
- Equivariant Flow Matching for Electron Density Prediction
- Using large language models to probe the limits of atom-centered structural descriptors
- Coumarin-based blue excitable probe for functional screening of dehalogenase activity
- DSC Study of Conjugated Recombinant Antigen Solution
- ThermoTargetMiner as a proteome integral solubility alteration target database for prospective drugs against lung cancer
- “Head-cut” 2DLC–HRMS (RPLC → HILIC) enhancing non-targeted chemical coverage in environmental exposomics.
- Diabat 2.0: A Comprehensive Diabatization Toolkit for Multichromophoric Systems
- Excited-State Intramolecular Proton Transfer Dynamics with Neural Network Potentials and Nuclear Quantum Effects
- Advances in electrode materials and interfacial chemistry of lithium-ion-based energy storage devices
- Integrated Solid/Solution NMR Assignment Enables Mapping of Dynamics and Ligand Binding in a 134 kDa Enzyme.
- A high-confidence plant mitochondrial proteome via protein correlation profiling
- Times are changing but order matters: transferable prediction of small-molecule liquid chromatography retention times
- Why has PET glycolysis remained difficult to industrialize despite decades of optimization?
- Reaction mechanisms of sodium carbonate activation in ultra-high-volume slag-cement blends
- Quantum spin regulates the catalytic cycle beyond binding energy
- libterachem.py: Modular development of electronic structure methods with graphical processing units
- RxnOptBench: Benchmarking LLMs for Reaction-Condition Optimization in Organic Methodology
- BranchIP: Learning Adaptive Equivariant Computation for Interatomic Potentials
- Hardware-Efficient Ground-State Preparation using Variational Imaginary-Time Majorana Evolution
- Symmetry considerations in chirality-induced spin selectivity
- Nonadiabatic Quantum Dynamics of Hexatriene via the Extended Hubbard-Peierls Model and Time-Dependent DMRG
- PyCDFT: A Python-scriptable library for analytical evaluation of orbital conceptual density (matrix) functional theory