Physical chemistry
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- A doubly responsive probe for the detection of Cys4-tagged proteins
- Development of an HPLC method for the determination of phenolic by-products: optimisation of the separation by means of the experimental designs methodology
- Dynamic nuclear polarization of biocompatible 13 C-enriched carbonates for in vivo pH imaging
- Machine Learning-Powered Simulations of Confinement-Driven ¹²⁹ Xe Nuclear Spin Relaxation
- Laser ablation rapid evaporative ionisation mass spectrometry imaging with few-micrometer sampling pixels
- X2C-inspired approximation of the Dirac coupling operator in a multiwavelet basis
- Coupled cluster theory for multireference and open-shell molecules
- Many-body Interactions in Ultrafast Spectroscopy
- Is there a density-gradient expansion for the electronic exchange energy?
- Direct-Write Chemical Vapor Deposition
- Variational-Ising-Attention:Tailored Attention Matters for Science
- Spinorial Weyl Operator Reduction of Dirac (SWORD): Exact Relativistic Quantum Chemistry with Half the Spinor
- First-Principles Investigation of Multimodal Toxic Gas Sensing in Carbon-Tuned hBN-Graphene Alloys: Chemiresistive, Work-Function, and Optical Responses
- Classification of strongly non-hyperbolic critical points of planar second-order chemical reaction systems
- Polynomial-time classical and quantum simulation of quantum impurity models
- Computing electron overlap integrals for Gausslet orbitals on cubic lattices
- An F12 Correction for Multicomponent MP2
- Modifying van der Waals Materials via Cavity Vacuum Fluctuations
- Science Done on a Machine by a Machine: AI Agents in Computational Chemistry
- Electrochemical Assessment of the Interfacial Response of Unfractionated Bovine Heparin by Post-Processed Chronoamperometry
- A Robust π-Conjugated Radical Cocrystal
- Substituent-dependent selective extraction of environmentally relevant metal ions by benzothioates: a combined experimental and DFT study.
- High deuteration of methanol in L1544
- ProFormer: generalizable classification of single-cell and plasma proteomes using deep learning
- Joining Two Perspectives of the Proteome with the Trypsin+HTA Protease Workflow