Research field
Molecules, reactions, materials, nanotechnology, and sustainable chemistry.
A laboratory methods study describes a dynamic lock-in system for weak magnetoelectric signals and reports stable background, calibration checks and temperature-linked responses in a CoFe2O4-BaTiO3 composite.
Scientific publication3 min read
A computational chemistry preprint presents a time-dependent method for simulating resonance Raman spectra. It matched numerically exact calculations in a harmonic model and agreed well with an experimental anthracene spectrum, but the approach remains tied to harmonic assumptions and missed one peak associated with Herzberg–Teller coupling.
Scientific publication4 min read
A laboratory study of YPtBi/W/CoFeB thin films found that a sizable negative effective spin-orbit-torque response persisted while YPtBi remained predominantly disordered. The authors point to the chemistry of the upper interface, but the proposed mechanism remains untested.
Scientific publication5 min read
A computational preprint models native interstitial, vacancy and antisite defects in ground-state C2-type antiferromagnetic α-MnO₂. It reports the oxygen vacancy as the most stable neutral defect, strong donor–acceptor compensation and defect-related sub-gap optical features, while stressing that equilibrium carrier type and real-world defect populations remain unestablished.
Phys. Rev. B 114 (2026) 0841085 min read
An arXiv preprint reports a computational method that reuses one excited-state trajectory to calculate molecular vibronic spectra at different temperatures. It captured hot bands, broadening and peak structure in four molecular examples, but the authors state that the approach is not applicable when tunnelling or wavepacket splitting dominates the spectral shape.
Scientific publication4 min read
A preprint modeling two Na3Bi (100) slabs reports different calculated surface-state connectivity for two atomic terminations. The stoichiometric, charge-compensated structure showed connected Fermi arcs from both surfaces; the non-stoichiometric, charge-uncompensated structure showed a top-surface arc and closed bottom-surface loops.
Scientific publication5 min read
A modeling preprint develops a reduced-order way to connect particle swelling, electrode stress and whole-cell constraints to lithium-ion battery electrochemistry. In deterministic simulations, the full multiscale model’s voltage contribution reaches approximately 15 mV at full charge, while a clamped scenario reaches about 16 mV.
Scientific publication6 min read
An analytical preprint proposes that a ferroelectric model can develop a two-peaked ground-state density without producing net polarization, with environmental timescales helping determine what may be observable.
Scientific publication5 min read
A response tensor reconstructs modeled SARPES behavior from six polarization states and maps it to reciprocal SARIPES signals in a fixed W(110) geometry.
Scientific publication3 min read
A time-dependent unitary coupled-cluster formulation tracked exact reference calculations for several observables in a six-site model. Smaller excitation spaces introduced truncation error, while the treatment of dipole-dipole correlations and realistic systems remains unresolved.
Scientific publication4 min read
A laboratory imaging study mapped oxygen interstitials inside a Sr2CuO3+δ film and found a site-level association between dopant counts and local copper spacing. The work also resolved interface roughness and dislocations, while its detection threshold leaves some isolated oxygen atoms potentially unseen.
Scientific publication5 min read
A modeling study links symmetry-selected molecular vibrations with different proton-transfer products. In high-temperature simulations, p-DAPA-CN transferred faster than p-DAPA-CF3, but the result remains computational.
Scientific publication3 min read
The study presents a step-by-step MRM workflow and shows that standardization choice can alter both statistical results and biological interpretation in a piglet-liver validation dataset.
Journal of biomolecular techniques : JBT4 min read