Research field
Molecules, reactions, materials, nanotechnology, and sustainable chemistry.
A preprint reports a broad metal-organic-framework dataset and two released models that cut adsorption-enthalpy error while retaining comparable performance on selected tests.
Scientific publication5 min read
A critical review of lead-halide perovskites presents a testable framework linking their electronic structure, screening and carrier motion. It also warns that claims about universal defect tolerance, bulk ferroelectricity and dynamic Rashba effects remain unproven.
Scientific publication5 min read
A laboratory preprint reports that photon emission from transmitted helium ions varied strongly with exit charge state, while differences among carbon, silicon and silicon carbide were small.
Scientific publication3 min read
A laboratory preprint reports that light may leave optically addressable traps in BaF2, with changes in luminescence yield and a spatial readout of excitation sites.
Scientific publication4 min read
A first-principles study of CeCrB4 finds a tiny calculated energy edge for ferromagnetism and a molecular-like pattern in localized Cr–Cr states.
Scientific publication4 min read
A laboratory comparison of MoS2 growth on five crystalline substrates found sharply different domain shapes, coverage patterns and optical responses under nominally matched conditions.
Scientific publication4 min read
A study of three Ag-Au-Pd-Pt thin-film libraries found that work function predicted acidic hydrogen-evolution activity, but correcting hydrogen adsorption for surface coverage left work function with only a small additional contribution.
Scientific publication4 min read
Pressed BiFeO3-based nanopowders showed large, composition-dependent dielectric responses across heat and frequency tests, but the study leaves the role of samarium and interfaces unresolved.
Scientific publication4 min read
A preprint combines SERS measurements with quantum-chemical calculations to examine why two Raman peaks change rank across three related molecules.
Scientific publication5 min read
A computational study of carbon dioxide reacting with surface hydrogen on Cu(111) predicts that rotational excitation may influence reaction probability more strongly than bending vibration, while leaving the mechanism to be tested experimentally.
Scientific publication4 min read
A model-free graph analysis reconstructed 158 HDO energy levels from 686 initially unassigned transitions. Broadband tests in acetylene and methane also measured line-position repeatability and identified unusual spectral features.
Scientific publication4 min read
OrbGNN represents molecular orbitals as graph nodes and uses their connections to predict correlation energies and spin-state gaps in three computational tests.
Scientific publication4 min read
A combined photoemission and modeling study found that Fe and Mn deposits were associated with different surface-band changes in lead-tin selenide, depending on coverage and crystal orientation.
Scientific publication4 min read
The method gave finite model clusters an open-boundary response, but the tests were limited to idealized calculations and the authors say it is not yet a complete embedding framework.
Scientific publication5 min read
A preprint argues that cobalt ordering and correlated electronic states may help explain why a layered iron telluride remains antiferromagnetic near 250 K.
Scientific publication5 min read
A computational materials study used generated crystal structures and energy calculations to screen rare-earth alloys, finding its highest modeled magnetization in iron-rich candidates while leaving experimental stability untested.
Scientific publication4 min read
A numerical study reports two crack-front regimes, with fingering above a critical contrast and front stiffness vanishing in that regime.
Scientific publication4 min read
A theoretical model reports a parity rule that separates suppressed elastic coupling from finite inelastic coupling, while electron-hole mass asymmetry weakens elastic protection.
Scientific publication4 min read
A model tracked published lithium and cobalt leaching data reasonably well in lower-acid conditions, but its peroxide predictions ran high at the strongest acid level.
Scientific publication4 min read
A review of direct-current thermo-mechanical testing finds that the method can support mechanism studies, model calibration and rapid creep screening, but it is not a universal substitute for bulk furnace testing.
Scientific publication4 min read
A modeling study highlights NiPt- and CoIr-based alloy families as the main source of its largest predicted anomalous Hall and Nernst responses. The authors propose exchange splitting, the separation between spin channels, as a way to choose parent compounds for chemical substitution. The findings are computational predictions from a virtual crystal screen.
Scientific publication5 min read
A hierarchical modeling workflow screened 30,364,908 generated structures and produced 97 predicted room-temperature solid-state electrolyte candidates, most of them halides. Agreement with independent experimental halide patterns was a consistency check, not direct validation.
Scientific publication3 min read
Three Co-doped cerium oxide film conditions showed composition-dependent magneto-optical signals, including around five times the Faraday rotation for Co10 compared with Co5 near 3.5 eV, with only a few percent more absorption.
Scientific publication5 min read
Nominally 10% V-substituted RuO2 single crystals were uniform, metallic and paramagnetic, with 60% lower room-temperature resistivity than pristine RuO2. The authors reported no altermagnetism in the studied crystals, while calculations pointed to larger electronic changes at higher modeled substitution.
Scientific publication4 min read
Selected computational cases in bcc iron produced different limits on how many Heisenberg exchange parameters could be reliably resolved, ranging from one to ten.
Scientific publication4 min read
A modeling preprint reports that Cu3 had the most favorable calculated adsorption energy for six gases among Cu1 to Cu5 on a boron-vacancy hBN/SiC surface.
Scientific publication4 min read
A benchmark of molecular ionization potentials found that Dyson and non-Dyson ADC(3) calculations differed by about 0.1 electronvolt on average, while a screened method produced a narrower spread of errors.
Scientific publication4 min read
A laboratory preprint reports a simulation-based low-energy muon calibration for effective free-electron concentrations in n-type 4H-SiC, alongside depth-resolved depletion and implantation-damage signals.
Scientific publication4 min read
An arXiv preprint reports a field-linked transverse thermal signal in two diamond crystals, including a 340 W m−1 K−1 transverse conductivity at 10 T. The authors propose an intrinsic phonon-based explanation, but the small study leaves that mechanism and its generality unresolved.
Scientific publication4 min read
A laboratory study finds that sulfur core-valence spectra resemble valence spectra after resolution differences are considered, while fluorine has extra high-energy features.
Scientific publication4 min read
A preprint review examines how Bayesian optimization and related active-learning methods are being used in self-driving materials laboratories. It highlights physics-informed approaches and representative results across chemistry, batteries, semiconductors, alloys and quantum materials.
Scientific publication4 min read
A laboratory study reports resonant photovoltage features in unbiased monolayer graphene and WSe2/graphene devices. The signals appeared in two magnetic-field geometries, followed a resonance-frequency relation, and included multiple features whose microscopic origin remains unresolved.
Scientific publication3 min read
A new system combines literature-derived synthesis records with chemical, structural and thermodynamic information to suggest complete routes for making inorganic crystals. Its strongest results came on held-out benchmarks, while specialized high-pressure and thin-film cases remained harder.
Scientific publication4 min read
The proposed calculation reproduced finite-difference symmetry patterns in SrMnO3, but a key derivative and exchange value remained sensitive to numerical and model choices.
Scientific publication4 min read
A preprint reports that isolated D2O forms D2+ through an indirect multistage pathway, while simulations identify direct, roaming and delayed dissociation branches.
Scientific publication4 min read
A computational comparison found that TEM diffraction models can disagree more in heavy, anisotropic strontium titanate than in diamond, while a larger detector collection area improved agreement in diamond.
Scientific publication4 min read
A preprint studying one sputtered Zn0.7Mg0.3O film found no detectable irreversible domain-wall displacement and interpreted reversal as mainly vertical, nucleation-driven switching.
Scientific publication4 min read
A computational analysis proposes three routes to pressure-induced metallization and links each to a distinct pattern of changes in bonding, structure and lattice behavior.
Scientific publication3 min read
Energy transfer in a cross-linked APC complex was fastest around 30 to 50 kelvin, while simulations linked the turnover to temperature-dependent low-frequency environmental dynamics.
Scientific publication4 min read
A depth-resolved microscopy study found that atomic arrangements and polarization patterns changed through a selected PbTiO3/SrTiO3 reconstruction, while a whole-thickness image still looked vortex-like.
Scientific publication4 min read