DFT Calculations on Electronic, Thermochemical and Vibrational Properties of Se<sub>6</sub> Selenium Clusters as 5-Fluorouracil Drug Delivery System. [PDF]
BioTech (Basel)Solano-González LI +4 more
europepmc +1 more source
Advanced Materials, EarlyView.Donor–acceptor molecular design and chemical vapor deposition growth enable the two‐dimensional nickel‐tetraaminobenzoquinone films with strong broadband absorption and efficient charge separation. The resulting photodetectors exhibit a structured broadband response with a high responsivity of ∼3.1 A W−1 and a response time of ∼170 µs, which surpasses ...
Yunxu Chen +14 more
wiley +1 more source
Exploring the Mechanism of Ammonium Dinitramide Synthesis through DFT Calculations. [PDF]
ACS OmegaQueiroz LMSV +4 more
europepmc +1 more source
Breaking Bottlenecks in Solid Electrolyte Discovery With Large Artificial Intelligence Models
Advanced Materials, EarlyView.Large AI models are presented as a route to break key bottlenecks in solid electrolyte discovery by linking materials databases, machine‐learning interatomic potentials, large language models, and autonomous experiments. This perspective highlights how AI can accelerate the identification of solid electrolytes with fast ion transport, stable interfaces,
Eric Jianfeng Cheng +24 more
wiley +1 more source
Influence of hydrogen on the cohesion and charge density distribution in bcc iron matrix by DFT calculations. [PDF]
Sci RepLiu Y, Qiu F, Qu D.
europepmc +1 more source
Advanced Materials, EarlyView.Alternating oxidative–reductive pulses synchronize CO2‐derived *CO and NH3‐derived *NHx intermediates over dual Cu and Co single‐atom sites, enabling urea and ethyl urea formation with a total C─N Faradaic efficiency of 42 ± 4%. In situ spectroscopy and theoretical calculations elucidate complementary Cu and Co functions, while oxidative controls ...
Putri Ramadhany +8 more
wiley +1 more source
Robust Spin Splitting and Fermiology in the Layered Altermagnet CoNb4${\rm CoNb}_4$Se8${\rm Se}_8$
Advanced Materials, EarlyView.The emergence of an altermagnetic phase is demonstrated in the cobalt‐intercalated superconducting 2H‐NbSe2 polymorph. A combined theoretical and experimental approach directly probes the magnetism, the altermagnetic lifting of Kramers degeneracy, and the electronic phase space, establishing CoNb4Se8 as the first g‐wave altermagnetic layered material ...
Alessandro De Vita +47 more
wiley +1 more source
VeloxChem: Large-Scale DFT Calculations of Geometric Derivatives up to Second Order for Simulation of IR Spectra. [PDF]
J Phys Chem AAndersen JH +5 more
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Chiral Phonon–Driven Ultrafast Spin Currents in a Non‐Magnetic Ferroelectric
Advanced Materials, EarlyView.Broadband terahertz emission spectroscopy shows signatures of ultrafast spin‐current generation in non‐magnetic ferroelectric β$\beta$’‐In2Se3${\rm In}_2{\rm Se}_3$. Reversal of the emitted field upon sample inversion and substitution of Pt with W indicates spin‐Hall‐mediated charge conversion, while polarization‐resolved measurements reveal ...
Thomas B. Gill +16 more
wiley +1 more source
New Insights into the Transition Temperature of Gypsum to Anhydrite Based on DFT Calculations of Thermodynamic Properties. [PDF]
ACS OmegaCheng H, Hai Q, Ma X, Du Y.
europepmc +1 more source