Results 181 to 190 of about 147,636 (266)

POM‐Based Water Splitting Catalyst Under Acid Conditions Driven by Its Assembly on Carbon Nanotubes

Advanced Materials, EarlyView.
A newly‐engineered POM‐based electrocatalyst incorporating non‐innocent counter cations exhibits fast kinetics for either the OER or HER under strongly acidic conditions (1 m H2SO4), depending on whether it is assembled on carbon nanotubes (1@CNT) or physically mixed with them (1/CNT). In water‐splitting tests using a two‐electrode setup, these systems
Eugenia P. Quirós‐Díez, Melanie Guillén‐Soler, Carlos Herreros‐Lucas, Alejandro López‐Moreno, José Manuel Vila‐Fungueiriño, Antonio Luis Llamas‐Saiz, Karol Strutyński, Manuel Melle‐Franco, María del Carmen Giménez‐López   +8 more
wiley   +1 more source

Surface Adsorption at the Thermodynamic Limit Using Periodic DLPNO-MP2 Theory: A Study of CO on MgO at Dilute and Dense Coverages. [PDF]

J Chem Theory Comput
Zhu A, Komonvasee P, Nejad A, Tew DP.
europepmc   +1 more source

Spin‐Split Edge States in Metal‐Supported Graphene Nanoislands Obtained by CVD

Advanced Materials, EarlyView.
Combining STM measurements and ab‐initio calculations, we show that zig‐zag edges in graphene nanoislands grown on Ni(111) by CVD retrieve their spin‐polarized edge states after intercalation of a few monolayers of Au. ABSTRACT Spin‐split states localized on zigzag edges have been predicted for different free‐standing graphene nanostructures.
Michele Gastaldo, Masoud Mansouri, Carlos Garcia‐Fernandez, Daniel Sánchez‐Portal, Aran Garcia‐Lekue, Gustavo Ceballos, Aitor Mugarza   +6 more
wiley   +1 more source

Theoretical Perspectives of Precision Chemistry. [PDF]

Precis Chem
Ma H, Liu J, Li Z, Yang J.
europepmc   +1 more source

Polyimide‐Linked Hexaazatriphenylene‐Based Porous Organic Polymer with Multiple Redox‐Active Sites as a High‐Capacity Organic Cathode for Lithium‐Ion Batteries

Advanced Materials, EarlyView.
A high‐capacity polyimide‐linked porous organic polymer (HAT‐PTO) incorporating numerous redox‐active centers is synthesized via a hydrothermal reaction, delivering a high theoretical capacity of 484 mAh g−1. In situ hybridization with carboxyl‐functionalized multiwalled carbon nanotubes enhances conductivity and stability, achieving 397 mAh g−1 at C ...
Arindam Mal, Jonathan Caroni, Asia Patriarchi, Olivera Luzanin, Rafael Ramos, Jan Bitenc, Manuel Melle‐Franco, Manuel Souto   +7 more
wiley   +1 more source

Probing DFT Functionals in the Analysis of Enthalpy and Gibbs Free Energy: A Case Study of a Heptakis(2,6-di-O-methyl)-β-cyclodextrin Complex with a Novel Fluorinated Compound. [PDF]

Molecules
Hoelm M, Kinart Z.
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

Internal Benchmarking of Semi-Empirical Methods: Bromine-Containing Crystals as a Sensitive Test Case. [PDF]

Molecules
Isupova IA, Rychkov DA.
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

Formulation of an Efficient O(<i>M</i>⁴)-Scaling Explicitly Correlated MP2-F12 Correction by Combining Numerical Quadrature with Density Fitting and CABS-RI. [PDF]

J Chem Theory Comput
Urban L, Laqua H, Thompson TH, Ochsenfeld C.   +3 more
europepmc   +1 more source