Results 131 to 140 of about 43,553 (307)

Water Permeates and Plasticizes Amorphous Carbon Dots: Unraveling the Inner Accessibility of the Nanoparticles by Glass Transition Studies

Advanced Materials, EarlyView.
The water permeability of amorphous carbon dots (CDs) is demonstrated by investigating their plasticization. Novel polyamide‐based and amorphous nanoparticles are synthesized by controlling their inner packing density. Water plasticization is evidenced by the decrease of the CDs glass transition temperature with increasing the hydration degree.
Elisa Sturabotti, Valerio Di Lisio, Lucia Cardo, Alessandro Camilli, Estela Moretón Alfonsín, Daniele Cangialosi, Amaia Iturrospe Ibarra, Arantxa Arbe, Maurizio Prato   +8 more
wiley   +1 more source

Protein-ligand binding affinities from large-scale quantum mechanical simulations

, 2012
The accurate prediction of protein-drug binding affinities is a major aim of computational drug optimisation and development. A quantitative measure of binding affinity is provided by the free energy of binding, and such calculations typically require ...
Fox, Stephen J, Fox, Stephen J.
core  

The electron density: experimental determination and theoretical analysis [PDF]

, 1997
Two related lines of research in experimental electron density determination are reported in this thesis. In the first case, the well-proven and popular multipole modeling technique is applied to three high resolution, single-crystal X-ray diffraction ...
Smith, Gary Thomas
core  

Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules

, 2010
Gas phase standard state (298.15 K, 1 atm) isomerization energies were calculated using the M062X functional with the QZVP, 6-311++G(d,p), 6-311++G(2d,2p), and cc-pVTZ basis sets against the 24 reactions in the ISOL set of benchmark isomerization ...
Sierra Rayne, Kaya Forest
core   +1 more source

Solvent‐Free Thermal Defect Engineering in Molecular Frameworks With Volatile Linkers

Advanced Materials, EarlyView.
Thermal removal of neutral volatile linkers enables precise and solvent‐free generation of metal vacancies in MOFs. This strategy affords redox‐stable, coordinatively unsaturated FeII sites with tunable spin, ligand coordination, and catalytic behavior. The approach offers a general route to design defect‐functional materials through local coordination
Sonia Martínez‐Giménez, Alejandro Orellana‐Silla, Marta Galbiati, Efrén Navarro‐Moratalla, Luca Braglia, Sara Stolfi, José Antonio Real, Víctor Rubio‐Giménez, Sergio Tatay, Carlos Martí‐Gastaldo   +9 more
wiley   +1 more source

Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study

Cumhuriyet Science Journal
In this research, a Density Functional Theory (DFT) calculation was performed to study the interaction of Tretinoin drug (TRE) known as a valuable medication in treating mild, moderate, and severe acne that can be used topically or systemically into Al ...
Fatma Genç, Serap Senturk Dalgıc, Fatma Kandemirli   +2 more
doaj   +1 more source

Opportunities of Semiconducting Oxide Nanostructures as Advanced Luminescent Materials in Photonics

Advanced Materials, EarlyView.
The review discusses the challenges of wide and ultrawide bandgap semiconducting oxides as a suitable material platform for photonics. They offer great versatility in terms of tuning microstructure, native defects, doping, anisotropy, and micro‐ and nano‐structuring. The review focuses on their light emission, light‐confinement in optical cavities, and
Ana Cremades, Pedro Hidalgo, David Maestre, Ruth Martínez‐Casado, Emilio Nogales, Beatriz Rodríguez, G. Cristian Vásquez, Bianchi Méndez   +7 more
wiley   +1 more source

2D Co‐Mo‐Hydroxide‐Based Multifunctional Material for the Development of H2‐Based Clean Energy Technologies

Advanced Materials, EarlyView.
2D α‐Co(OH)2 interleaved with Mo species displays an appealing dual functionality for the production and use of green hydrogen.Mo incorporation greatly benefits the electrochemical behaviour in Oxygen Evolution Reaction for H2 production, while the magnetocaloric response at liquid H2 temperature paves the way for alternative cryogenic refrigerants ...
Daniel Muñoz‐Gil, Celia Castillo‐Blas, Dawid Krystian Feler, Isabel Gómez‐Recio, Miguel Tinoco, Ana Querejeta‐Fernández, Rodrigo González‐Prieto, Felipe Gándara, Romualdo Santos Silva Jr, Pilar Ferrer, Carlos Prieto, Luc Lajaunie, José Luis Martinez‐Peña, María Luisa Ruiz‐González, José María González‐Calbet   +14 more
wiley   +1 more source

Strongly correlated ultracold bosons in an optical lattice

, 2012
In this thesis, we have investigated strongly correlated bosonic gases in an optical lattice, mostly based on a bosonic version of dynamical mean field theory and its real-space extension. Emphasis is put on possible novel quantum phenomena of these many-
Li, Yongqiang
core  

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