Results 211 to 220 of about 305,413 (295)

Yttrium-Modified B₁₂N₁₂ Nanocages for High-Performance H₂ Sensing: Insights from DFT Calculations on Sensitivity, Selectivity, and Recovery. [PDF]

ACS Omega
do Nascimento WDCL, Sousa NS, Silva ALP, Maciel AP.   +3 more
europepmc   +1 more source

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

Dissecting the Diverse Reactivity of β-Diketiminate Aluminum(I) Compound towards Azaarenes: Insight From DFT Calculations. [PDF]

Chemistry
Chan KL, Lau PF, Lin Z.
europepmc   +1 more source

Unravelling the Secret of Sulfur Confinement and High Sulfur Utilization in Hybrid Sulfur‐Carbons

Advanced Materials, EarlyView.
Thermal condensation of inverse vulcanized sulfur‐carbon hybrids enables a bottom‐up sulfur confinement strategy, in which a protective carbon phase is progressively constructed around sulfur species. The resulting carbon nanodomains covalently tether sulfur chains and stabilize radical intermediates. This integrated architecture effectively suppresses
Tim Horner, Enis Oğuzhan Eren, Elif Begüm Yılmaz, Jiyong Kim, Ernesto Scoppola, Alexandros Vasileiadis, Nadezda V. Tarakina, Markus Antonietti, Paolo Giusto, Evgeny Senokos   +9 more
wiley   +1 more source

Exploring the Stability and Electronic Properties of Janus TMCSe Monolayers via DFT Calculations. [PDF]

ACS Omega
Campos Ortiz LÁ, Paez Ornelas JI, Alvarado Leal LÁ, Fernández Escamilla HN, Martinez Huerta A, Pérez Tijerina EG, Takeuchi N.   +6 more
europepmc   +1 more source

DFT Calculations on Metal-Nucleobase Complexes

, 2009
openaire   +3 more sources

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

Synthesis, crystal structure, DFT calculations, in-vitro and in-silico studies of novel chromone-isoxazoline conjugates as antibacterial and anti-inflammatory agents. [PDF]

Sci Rep
Bouzammit R, El Hachlafi N, El Fadili M, El Khabchi M, Kanzouai Y, Salghi R, Alanazi MM, Chalkha M, Pop AM, Gal E, Gaina LI, Al Houari G.   +11 more
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

A novel anthocyanins hydroxyethyl cellulose film for intelligent chicken meat packaging with mechanical study, DFT calculations and molecular docking study. [PDF]

Sci Rep
Tohamy HS.
europepmc   +1 more source