Results 251 to 260 of about 134,957 (331)

Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d-f Electron Compounds. [PDF]

J Chem Theory Comput
Warda K, Macke E, Timrov I, Colombi Ciacchi L, Kowalski PM.   +4 more
europepmc   +1 more source

Introduction to Valence Bond Theory

Remco W. A. Havenith
openalex   +1 more source

Microscopic Insights into Magnetic Warping and Time‐Reversal Symmetry Breaking in Topological Surface States of Rare‐Earth‐Doped Bi2Te3

Advanced Materials, EarlyView.
Magnetic doping of the topological insulator Bi2Te3 with erbium adatoms induces out‐of‐plane magnetism and breaks time‐reversal symmetry, opening a Dirac gap and driving a Fermi surface transition from hexagonal to star‐of‐David geometry. Microscopy, spectroscopy, and magnetic dichroism reveal atomically controlled magnetic interactions that tailor the
Beatriz Muñiz Cano, Fabián Calleja, Ji Dai, Massimo Tallarida, Vera Marinova, Alessandro Barla, Marc G. Cuxart, Pierluigi Gargiani, Gonzalo N. Molina, José Angel Silva‐Guillén, Adriana I. Figueroa, Kevin García‐Díez, Sergio O. Valenzuela, Aitor Mugarza, Amadeo L. Vázquez de Parga, Rodolfo Miranda, Francisco Guinea, Manuela Garnica, Miguel A. Valbuena   +18 more
wiley   +1 more source

Orbital-Selective Photoinduced Polaron Dynamics in Na₂O₂: Ultrafast Asymmetric Charge Transport Modulation in Sodium-Air Batteries. [PDF]

JACS Au
Lu H, Fang Q, Fang WH, Long R.
europepmc   +1 more source

Resonant Interlayer Coupling in NbSe2‐Graphite Epitaxial Moiré Superlattices

Advanced Materials, EarlyView.
Combining angle‐resolved photoemission spectroscopy and density functional theory derived calculations, this work reveals strong interlayer coupling and moiré replicas of the graphite π states in molecular‐beam epitaxy grown van der Waals heterostructures of monolayer‐NbSe2/graphite, with implications for its collective phases that form. Abstract Moiré
Shu Mo, Ksenija Kovalenka, Sebastian Buchberger, Bruno K. Saika, Anugrah Azhar, Akhil Rajan, Andela Zivanovic, Yu‐Chi Yao, Rodion V. Belosludov, Matthew D. Watson, M Saeed Bahramy, Phil D.C. King   +11 more
wiley   +1 more source

Infrared Photodissociation Spectroscopic and Theoretical Study of Mass-Selected Heteronuclear Iron-Rhodium and Iron-Iridium Carbonyl Cluster Cations. [PDF]

Molecules
Hu J, Wang X.
europepmc   +1 more source

Tuning Amorphous‐Crystalline Catalytic Interfaces by Mechanochemistry: Cu‐Based Metallic Glasses Coupled with Ceria for CO Oxidation

Advanced Materials, EarlyView.
Ball‐milling Cu‐based metallic glasses with ceria creates a unique nanostructure where metallic glass particles are wrapped by CeO2 nanoparticles. The intimate integration triggers copper state reorganization during reaction and aging, boosting CO oxidation and COPrOx activity.
Maahin Mirzay‐Shahim, Mehran Nabahat, Laia Pascua‐Solé, Isabel Serrano, Ilaria Lucentini, Xènia Garcia, Marina Armengol‐Profitós, Asier Agrelo‐Lestón, Ignasi Burgués‐Ceballos, Núria J. Divins, Ignacio J. Villar‐Garcia, Virginia Pérez‐Dieste, Carlos Escudero, Carlo Marini, Jordi Llorca, Eloi Pineda, Pere Bruna, Lluís Soler   +17 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

A Functional 2D Carbon Allotrope Combining Nanoporous Graphene and Biphenylene Segments

Advanced Materials, EarlyView.
The synthesis of a novel nanoporous graphene (NPG) is reported with biphenylene segments via thermal fusion of 12‐armchair porous graphene nanoribbons grown on gold surfaces. Characterization using STM, AFM, and DFT reveals low‐defect semiconducting behaviour and tunable band gaps.
Paula Angulo‐Portugal, Martin Irizar, Longfeng Huang, Mamun Sarker, Mustafa A. Ashoush, Zakaria M. Abd El‐Fattah, Johannes Barth, Frederik Schiller, Afaf El‐Sayed, Fei Gao, Dimas G. de Oteyza, Alexander Sinitskii, Aran Garcia‐Lekue, Martina Corso, Ignacio Piquero‐Zulaica   +14 more
wiley   +1 more source

Resonant Dative Bonds. [PDF]

Angew Chem Int Ed Engl
Kozuch S.
europepmc   +1 more source