Results 121 to 130 of about 89,902 (264)

Combining DFT Calculations and Clustering Techniques to Screen Organic Monovalent Cations for Applications in Halide Perovskite Solar Cells. [PDF]

ACS Omega
Bueno GC, Ribeiro IC, Ornelas-Cruz I, Prati RC, Lima MP, Da Silva JLF.   +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

CO Adsorption on Pd Nanoparticles: Assignment of Experimental C-O Vibrational Frequencies by DFT Calculations. [PDF]

J Phys Chem C Nanomater Interfaces
Yudanov IV, Laletina SS, Neyman KM.
europepmc   +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

Synthesis, crystal structure at 100 K, Hirshfeld surface analysis, DFT calculations, antioxidant evaluation and molecular docking study of N,N'-diformohydrazide. [PDF]

Sci Rep
Bouhraoua A, Messali M, Sid A, Lgaz H, Bouchene R, Selatnia I, El Messaoudi N, Soliman AG, Alrashdi AA, Abou-Krisha MM.   +9 more
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

DFT calculations do not explain enantiospecific NMR responses in cross polarization. [PDF]

Nat Commun
Ketzel AF, Schattenberg CJ, Chevelkov V, Lange A, Sun H.   +4 more
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

Study of Calcitriol Interaction with the Vitamin D Receptor Using DFT and TD-DFT Calculations. [PDF]

J Phys Chem B
Miranda VR, Morgon NH.
europepmc   +1 more source

Thermodynamic and Kinetic Stability of Anthocyanidin: DFT and TD-DFT Calculation

INTERNATIONAL JOURNAL OF ADVANCED SCIENTIFIC AND TECHNICAL RESEARCH, 2018
Asmaa B. El-Meligy, Ahmed M. El-Nahas, Ahmed H. Mangood, Kumi Yoshida, Nobuaki Koga   +4 more
openaire   +1 more source