Physical chemistry
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- Bicarbonate/carbonic acid equilibria in aqueous solutions: Conformational Dynamics, Ion-Pair Speciation, and Free Energy Landscapes from Ab Initio Molecular Dynamics and Metadynamics
- An Interacting-Response Constraint for Photon Density Functionals
- Q-Score: A Quantum-Native Scoring Function for Molecular Docking
- Disorder-Induced Eigenstate Localization of Molecular Polaritons Despite Spectroscopic Strong Coupling
- Resource-efficient energy-based operator selection in fermionic ADAPT-VQE via exact Hamiltonian transformation
- Hydrophobicity–flexibility synergy in tween micelles: kinetic modulation towards sustainable oxidation of l-leucine
- Soil amendments reshape alpine meadow microbial communities across degradation gradients by modulating nutrient availability
- Isothermal-Isobaric Molecular Dynamics with a Foundation Interatomic Potential in LAMMPS across NVIDIA and Intel GPUs
- Chemical potentials from structure factors: I. Neutral multi-component mixtures
- Recent advances in optical sensing strategies for uric acid detection
- Shadow Molecular Dynamics for General Nonlinear Flexible-Charge Models
- FACTO: fast atom-centered tensor operator for accurate and efficient foundational machine-learned interatomic potentials
- Relativistic Kohn--Sham Theory of Paramagnetic Magnetic-Resonance Properties
- FlowBatt: Flow Matching for Probabilistic Battery Degradation Prediction
- GPU infrastructure for ML/MM with electrostatic embedding for enzyme chemistry
- Spin-Consistency Constraints in Noncollinear Tensor TDA
- Consistent Initial States with Constant Circuit Depth for Quantum Computational Chemistry
- Experimental and theoretical investigation on N₂ pressure-induced coefficients of the lowest rotational transitions of HCN
- The promiscuity and degeneracy of ten unique RNA base-pairing rules can determine the success of adaptive RNA evolution
- Decoding proteomic complexity of transcript variants and homologous isoforms for precision therapeutics
- Complete Donor-Set Guidance for Frozen Diffusion Docking Models
- Surface chemistry as data for level-set simulation of etching and deposition
- All Paths All at Once: A Quantum Monte Carlo and Neural Committor Approach to Reaction Pathway Search
- Steerable Single-step Retrosynthesis with Electron-pushing Discrete Flow Matching and Feynman-Kac Steering
- samQEq: universal charge equilibration for molecules and conductors