Physical chemistry
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- PLUMED-JAX: GPU-native enhanced sampling for atomistic simulations
- Simple algorithm for evaluating SU(2) non-abelian geometric phase in the vicinity of molecular conical intersection of odd electron number
- Molecular conical intersections with odd electron number are realizations of the topological Yang monopole
- VESPER: Online Learning of Free Energies with a Multi-Tempered Variational Objective
- Dysfunctional Functionals and their Therapies in Time-Dependent Density Functional Theory
- Impact of Surface Preparation on the Propulsion of Catalytic Janus Colloids and Implications for Reproducibility
- Intermolecular and Interfacial Origins of Layering in a Near-Isotropic Organic Glass Former
- Quantum linear solvers for quantum chemistry: prospects of exponential quantum advantage
- Lumping of reaction networks: Generic and critical parameters
- DrugPTM-Bench: A Large-Scale Dataset for Predictive Modeling of Drug-Induced Cell Type-Specific Protein Post-Translational Modifications.
- Machine-Learned Compact Subspace Generation for Quantum Selected Configuration Interaction within Density Matrix Embedding Framework
- Improvise, Adapt, Overcome: An On-The-Fly Multifidelity Algorithm for Efficient Machine Learning
- Quantitative Multiplexed Rapid Immunoprecipitation and Mass Spectrometry of Endogenous Proteins (qPLEX‐RIME) in Cell Lines
- Cooperative sp C-H⋯N and sp² C-H⋯N hydrogen bonding in the 1:1 cocrystal 1,2-bis-(pyrimidin-5-yl)ethyne-2,6-diethynyl-pyridine.
- Second-order Bethe-Salpeter kernels: the interplay of vertex-corrected quasiparticle energies and the screened interaction
- Estimating Irving-Kirkwood pressure profiles from per-atom virial and density profiles: a closure for the contour-dependent term in planar liquid films
- General-purpose foundation models surpass specialized ones on chemical property prediction tasks
- The Role of Electron-Nuclear Coupling on Chemical and Physical Processes
- Towards Out-of-Distribution Uncertainty Quantification for Machine-Learned Interatomic Potentials via Pre-Training
- Surface Hopping Dynamics on Adiabatic States Propagated with Real-Time TDDFT
- A Hybrid Message-Passing and Electric-Field Representation for Electrostatic QM/MM Embedding with Machine Learning Interatomic Potentials
- eCAS: An Orbital Embedding Method for Quantum Computing
- Streptavidin-Biotin Binding is Intrinsically Non-Cooperative, but Experimental Artefacts Can Induce Apparent Positive Cooperativity
- Atomistic Emergence of Vibrational Polariton Condensation
- Quaternion Dirac--Coulomb--Breit Integral Transformation for Relativistic Four-Component Correlated Electronic Structure Theory