Results 221 to 230 of about 2,148,225 (286)

Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions

Advanced Functional Materials, EarlyView.
Porphyrin core metalation in indium‑oxo SURMOFs enables systematic tuning of band edge positions without altering the crystal structure. First‑principles calculations reveal type‑I and type‑II heterostructures as well as multi‑junction energy cascades, establishing a modular strategy for exciton funneling and charge separation in optoelectronic ...
Puja Singhvi, Nina Vankova, Thomas Heine
wiley   +1 more source

Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations. [PDF]

J Chem Theory Comput
Mausenberger S, Polonius S, Mai S, González L.   +3 more
europepmc   +1 more source

Photoswitching Conduction in Framework Materials

Advanced Functional Materials, EarlyView.
This mini‐review summarizes recent advances in state‐of‐the‐art proton and electron conduction in framework materials that can be remotely and reversibly switched on and off by light. It discusses the various photoswitching conduction mechanisms and the strategies employed to enhance photoswitched conductivity.
Helmy Pacheco Hernandez, Stefan Hecht, Wolfgang Wenzel, Lars Heinke, Mariana Kozlowska   +4 more
wiley   +1 more source

Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters. [PDF]

NPJ Comput Mater
Schmitz NF, Ploumhans B, Herbst MF.
europepmc   +1 more source

A Peptide Nucleic Acid‐Functionalized Heterojunction Thin Film Transistor as a Scalable and Reusable Platform for Label‐Free Detection of MicroRNA

Advanced Functional Materials, EarlyView.
A miniaturized, label‐free, and enzyme‐free biosensor (miR‐TFT) enables direct electrical detection of microRNA (miRNA) with single‐nucleotide specificity and a detection limit of 0.6 fM. Built on a tri‐channel In2O3/ZnO heterojunction and functionalized with bespoke peptide nucleic acid (PNA) probes, the device is robust, reusable, and compatible with
Wejdan S. Al Ghamdi, Jorge Romero Domínguez, Erol Hasan, Temur Maksudov, Thomas D. Anthopoulos, Dana Alsulaiman   +5 more
wiley   +1 more source

Controllability preservation in complex networks via minimal edge configurations. [PDF]

Sci Rep
Sun Z, Liu Y, Zhou R, Li R, Wu M.
europepmc   +1 more source

Defect‐Mediated Scintillation in Fully Inorganic Perovskites via Water‐Induced 0D/3D Phase Modulation

Advanced Functional Materials, EarlyView.
A reproducible synthesis to control 3D/0D phase ratios via water‐tuned solvent–antisolvent methods is presented. Enhanced scintillation yield and ultrafast decay are achieved. Defect‐driven emission mechanisms are revealed through cathodoluminescence and radioluminescence, shedding light on the underexplored role of the 0D Cs4PbBr6 and mixed 0D/3D ...
Mario Calora, Francesco Carulli, Nadir Vanni, Antonella Giuri, Elena Ferrari, Matteo Masino, Laura Lazzarini, Francesca Rossi, Gianluca Accorsi, Anna Moliterni, Davide Altamura, Cinzia Giannini, Luca Cappelletti, Gianluca Quarta, Alberto Quaranta, Rosanna Mastria, Anna Paola Caricato, Sergio Brovelli, Aurora Rizzo   +18 more
wiley   +1 more source

Effective Computation of Coupling Force Constants: Metal Carbonyls as a Test Case. [PDF]

J Chem Theory Comput
Borgman H, Vasisth S, Grunenberg J.
europepmc   +1 more source

Direct Evidence of Topological Dirac Fermions in a Low Carrier Density Correlated 5d Oxide

Advanced Functional Materials, EarlyView.
The 5d oxide BiRe2O6 is discovered as a low‐carrier‐density topological semimetal hosting symmetry‐protected Dirac fermions stabilized by nonsymmorphic symmetries. Angle‐resolved photoemission spectroscopy, quantum oscillations, and magnetotransport measurements reveal gapless Dirac cones, quasi‐2D Fermi surfaces, high carrier mobility, and a field ...
Premakumar Yanda, Jorge Cardenas‐Gamboa, Ding Pei, François Bertran, Leila Noohinejad, Snehashish Chatterjee, Changjiang Yi, Iñigo Robredo, Horst Borrmann, Maia G. Vergniory, Chandra Shekhar, Claudia Felser   +11 more
wiley   +1 more source

Electronic, optical, magnetocaloric, and thermoelectric properties of La_0.5Sm_0.2Sr_0.3MnO₃: a first-principles DFT-MFT investigation. [PDF]

RSC Adv
Mabrouki AE, Abdouli K, Bardaoui A, Messaoudi O, Alfhaid L, Aljaloud AS.   +5 more
europepmc   +1 more source