Results 131 to 140 of about 89,902 (264)

Flexoelectrically Induced Polar Topology in Twisted SrTiO3 Membranes

Advanced Materials, EarlyView.
Twisted SrTiO3 bilayers host polar vortices of flexoelectric origin, revealed through combined experiment and theory. By reconstructing polarization from the toroidal moment of strain gradients, the work establishes a 3D chiral state with broken inversion and mirror symmetries.
Isabel Tenreiro, Hugo Aramberri, Víctor Rouco, Gabriel Sánchez‐Santolino, Mariona Cabero, Fernando Gallego, David Sánchez‐Manzano, José M. González‐Calbet, Federico Mompeán, Mar García‐Hernández, Alberto Rivera‐Calzada, Jorge Íñiguez‐González, Carlos León, Jacobo Santamaría   +13 more
wiley   +1 more source

Development of new quinoline-triazole based hybrids: synthesis, nano-encapsulation, DFT calculations, and evaluation of antidiabetic and antioxidant activity. [PDF]

RSC Adv
Elhalmoushy FM, Abd Al Moaty MN, Hegazy AS, Soliman SM, Sherif M, Ghareeb DA, Hagar M, Fouad MA.   +7 more
europepmc   +1 more source

A Cu‐Based Near‐IR Active MOF with an Ion‐Pair Guest Exhibiting Versatile and Selective Gas‐Solid Reactivity

Advanced Materials, EarlyView.
The new Cu‐containing MOF (Me2NH2)(CuICl2)@[Cu4(INA)4Cl2O]·1.5dmf (3) contains a cation and an anion as guests and shows UV‐near‐mid‐IR absorption and near‐IR emission. MOF 3 shows gas‐solid reactivity in the presence of NH3 and HCOOH to yield two new 3D MOF.
Rajat Saha, Alejandro Cortés‐Villena, Silvia Gómez‐Coca, Alberto Fernández‐Alarcón, Joaquín Calbo, Raquel E. Galian, Enrique Ortí, Eliseo Ruiz, Mónica Giménez‐Marqués, Samia Benmansour, Carlos J. Gómez‐García   +10 more
wiley   +1 more source

DFT calculations and theory do not support enantiospecificity in NMR J-coupling constants. [PDF]

Nat Commun
Perras FA, Zwanziger JW, Rossini AJ.
europepmc   +1 more source

Atomistic Mechanisms Triggered by Joule Heating Effects in Metallic Cu‐Bi Nanowires for Spintronics

Advanced Materials, EarlyView.
Bi doped metallic Cu nanowires are promising for spintronics thanks to the stabilization of a giant spin Hall effect. However, heat resulting from current injection forces Bi to leave solution, forcing segregation into monoatomic decorations which evolve into coherent crystalline aggregates.
Alejandra Guedeja‐Marrón, Juan Ignacio Beltrán, Matilde Saura‐Múzquiz, Paolo Perna, M. Carmen Muñoz, Lucas Pérez, Maria Varela   +6 more
wiley   +1 more source

Evaluation of the electronic, optical, thermoelectrical and magnetic properties of manganite perovskites <i>via</i> DFT calculations and critical exponent analysis. [PDF]

RSC Adv
Karoui L, Mabrouki AE, Mnasri T, Bajorek A, Smari M.   +4 more
europepmc   +1 more source

Azaporphyrinoid‐Based Photo‐ and Electroactive Architectures for Advanced Functional Materials

Advanced Materials, EarlyView.
A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Jorge Labella, Kobra Azizi, Dirk M. Guldi, Tomás Torres   +3 more
wiley   +1 more source

¹H-¹H Interatomic Distances in Paracetamol-Based Structures Unveiled by Double-Quantum NMR and DFT Calculations. [PDF]

Molecules
Balodis M, Stevensson B, Majhi D, Nguyen TM, Hareendran C, Edén M.   +5 more
europepmc   +1 more source

COFs on MOFs: Layer‐by‐Layer Synthesis of MOF@COF Nanoparticles with Synergistic Adsorption

Advanced Materials, EarlyView.
A layer‐by‐layer strategy enables the growth of crystalline covalent organic framework (COF) shells on metal–organic framework nanoparticles, creating core–shell structures with tunable porosity. Ordered interstitial mesopores are formed during shell growth, which are connected with the COF's intrinsic micropores, thereby enhancing water sorption. This
Ana Guillem‐Navajas, Lucía Torrico‐García‐Viso, Jose Antonio Suárez del Pino, Nekane Aramburu‐Merino, Pilar Segovia, Enrique G. Michel, Josep Puigmartí‐Luis, Enrique Velasco, Pedro Tarazona, Daniel Maspoch, David Rodríguez‐San‐Miguel, Félix Zamora   +11 more
wiley   +1 more source

Mechanistic investigation of ammonium nitrogen adsorption on low-temperature pyrolysis cotton stalk biochar based on DFT calculations. [PDF]

Sci Rep
Li S, Li P, Jia L, Dong X, Chen C, Xu W, Xue Z, Zhou L.   +7 more
europepmc   +1 more source