Chemistry & Materials · Interdisciplinary & Society
Chemistry
The newest papers in Chemistry that ReadSearch has read, newest first. Each links to its own page, with its authors, date, where it was published and the original.
14 papers, from 31 August 2026 to 8 October 2026: 14 OpenAlex records.
Get the few papers worth your time in Chemistry every morning.
Follow Chemistry and ReadSearch reads its new papers each day, then brings you the few worth reading, each with its key finding in a sentence.
Newest papers
Predictable Accuracy of Martini 3 Absolute Protein-Ligand Binding Free Energies across 15 Targets
Alchemical free-energy calculations predict protein-ligand binding affinities with close-to-experimental accuracy, but their cost restricts them to small sets of ligands.Phenomenon-first problem formulation with language models in metal-organic frameworks
Here we introduce a phenomenon-first framework for materials discovery in which an LLM receives separate descriptions of guest physics, host capabilities and operating context and proposes an…On mechanistically accessible copolymer sequences
Structural observations in polymer chemistry are often rationalized through underlying mechanistic insights.Communication: Becke Weights as a Partitioning Scheme for Phase Space Electronic Structure Theory
We implement the Becke weight for atom A ($w_A$) as the partitioning scheme needed for phase space electronic structure theory.X2SBench: an open benchmark for evaluating crystal structure determination from powder diffraction
Progress towards practical powder X-ray diffraction (PXRD) structure determination requires evaluation beyond small crystals and idealized patterns.Automated feature-region selection for soft-sensor development from spectral-like measurements
Sustainable production increasingly relies on process analytical chemistry and process analytical technology to support monitoring, control, and automation.An Exact Formulation of Phase-Space Electronic Structure Theory in One Dimension by Exploiting the Zero Curvature Condition
We show that, for the unique case of a system of electrons and nuclei in one dimension, the $\hGamma$ operator in phase space electronic structure theory has a zero non-Abelian curl.Balanced and broadly-normed meta-generalized gradient approximation
Conventional semi-local density functional approximations for the exchange-correlation energy systematically underestimate fundamental band gaps.iPINN for Broadband CARS Phase Retrieval: A Framework for Function Approximation and Inverse Modeling Problems in Nonlinear Spectroscopy
Phase retrieval in broadband coherent anti-Stokes Raman spectroscopy (BCARS) is an ill-posed inverse problem.Self-Diffusion of Water through Thermally Activated Membranes
Diffusion processes involving membranes are of fundamental importance in both science and technology, since membranes serve as selective interfaces that regulate the transport of mass, charge, and…Towards an effective medium theory for in-vivo Magnetic Resonance: Characterizing Admissible Magnetization Dynamics
The classical Bloch equation forms the foundation of magnetic resonance theory but may be insufficient to capture the complex effective dynamics observed in heterogeneous materials such as…Particle-Mediated Tuning of Defect Stability in Lamellar Block Copolymer Systems
We study how colloidal inclusions modify the formation energy of dislocation pairs in lamellar block copolymer systems.Viscoelastic interfacial structures in undersaturated calcium solutions under nanoconfinement
Calcium mineralisation underpins processes ranging from biomineralisation to scalable carbon storage, yet the earliest stages of nucleation remain unresolved.Unimodality and Radial Monotonicity of the Magnetic Resonance Fingerprinting T1/T2 Matching Objective
Magnetic resonance fingerprinting (MRF) estimates tissue parameters by matching an acquired MR signal time course to entries in a Bloch- or EPG-simulated dictionary.