Exploring the Mechanism of Ammonium Dinitramide Synthesis through DFT Calculations. [PDF]
ACS OmegaQueiroz LMSV +4 more
europepmc +1 more source
Advanced Materials, EarlyView.Magnetic doping of the topological insulator Bi2Te3 with erbium adatoms induces out‐of‐plane magnetism and breaks time‐reversal symmetry, opening a Dirac gap and driving a Fermi surface transition from hexagonal to star‐of‐David geometry. Microscopy, spectroscopy, and magnetic dichroism reveal atomically controlled magnetic interactions that tailor the
Beatriz Muñiz Cano +18 more
wiley +1 more source
Solvatochromic, spectroscopic, DFT calculations, antimicrobial and docking studies of new Fe(III), Co(II), and Ni(II) chelates containing 1,2,4-triazine. [PDF]
Sci RepAbdelrhman EM +5 more
europepmc +1 more source
Resolving the Structural Duality of Graphene Grain Boundaries
Advanced Materials, EarlyView.Cantilever ncAFM resolves the atomic structure of grain boundaries in graphene, revealing coexisting stable and metastable types. Both contain pentagon/heptagon defects, but metastable GBs show irregular geometries. Modeling shows metastable GBs form under compression, exhibiting vertical corrugation, while stable GBs are flat.
Haojie Guo +11 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
Crystal Growth Engineering for Dendrite‐Free Zinc Metal Plating
Advanced Materials, EarlyView.This research employed the rare‐earth ion dysprosium (Dy) to modulate aqueous zinc (Zn) metal plating. Integrated multiscale experiments and computational modeling unveiled the preferential adsorption of Dy on specific crystal facets, which activated screw dislocation‐driven Zn growth.
Guifang Zeng +10 more
wiley +1 more source
Self‐Cooling Molecular Spin Qudits
Advanced Materials, EarlyView.A material made of [GdEr] molecular dimers can encode a qudit and perform as a magnetic refrigerant. Microwave resonant pulses coherently manipulate its 16 spin states, while direct demagnetization measurements cool the material and a device down to temperatures below 1 K.
Elías Palacios +12 more
wiley +1 more source
Exploring imidazo[1,2-a]pyridine hybrids in cancer therapy: ADMET profiling, molecular docking, MD simulations and DFT calculations. [PDF]
Sci RepShah D, Nagani A, Shah M, Patel A.
europepmc +1 more source
A Functional 2D Carbon Allotrope Combining Nanoporous Graphene and Biphenylene Segments
Advanced Materials, EarlyView.The synthesis of a novel nanoporous graphene (NPG) is reported with biphenylene segments via thermal fusion of 12‐armchair porous graphene nanoribbons grown on gold surfaces. Characterization using STM, AFM, and DFT reveals low‐defect semiconducting behaviour and tunable band gaps.
Paula Angulo‐Portugal +14 more
wiley +1 more source
Investigation of Acoramidis-based ionic liquids as potential stabilizers of transthyretin using DFT calculations, molecular docking, and ADMET studies. [PDF]
Sci RepMostaghni F, Mahani NM.
europepmc +1 more source