Results 71 to 80 of about 22,644 (262)

The mathematics of functional differentiation under conservation constraint

, 2006
The mathematics of K-conserving functional differentiation, with K being the integral of some invertible function of the functional variable, is clarified.
N. Clarke, T. Gál, T. Gál, Tamás Gál
core   +1 more source

Local-field effects in silicon nanoclusters [PDF]

, 2011
The effect of the local fields on the absorption spectra of silicon nanoclusters (NCs), freestanding or embedded in SiO2, is investigated in the DFT-RPA framework for different size and amorphization of the samples.
A. L. Fetter, Margherita Marsili, Olivia Pulci, Roberto Guerra, Stefano Ossicini   +4 more
core   +2 more sources

Bimetallic Nanoparticles as Cocatalysts for Photocatalytic Hydrogen Production

Advanced Functional Materials, EarlyView.
Recent developments have introduced bimetallic nanoparticles as effective cocatalysts for photocatalytic systems. This review explores the rapidly expanding research on bimetallic cocatalysts for photocatalytic production of hydrogen, emphasizing the creation of carrier‐selective contacts, localized surface plasmon resonance effects, methodologies for ...
Yufen Chen, Asier Agrelo‐Lestón, Ignasi Burgués‐Ceballos, Jordi Llorca, Lluís Soler   +4 more
wiley   +1 more source

Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites [PDF]

, 2018
For a class of 2D hybrid organic-inorganic perovskite semiconductors based on $\pi$-conjugated organic cations, we predict quantitatively how varying the organic and inorganic component allows control over the nature, energy and localization of carrier ...
Blum, Volker, Dirkes, David, Du, Ke-Zhao, Huhn, William, Kanai, Yosuke, Liu, Chi, Mitzi, David B., Vazquez-Mayagoitia, Alvaro, You, Wei   +8 more
core   +3 more sources

Ladder‐Type Benzene‐Perylene Dyes with Efficient Laser Properties in the Near‐IR by Detracting/Activating Low/High Frequency Vibronic Modes

Advanced Functional Materials, EarlyView.
The NNR‐n series of oligomeric nanographenes delivers exceptional emission performance. This work shows that this performance is originated by their ladder‐type structure, which effectively deactivates low‐frequency vibronic modes. This deactivation neglects the main pathway for non‐emissive deactivation, even in the near‐infrared region. The potential
Marcos Díaz‐Fernández, Álex Farrando Pérez, Fernando Gordillo Gámez, Pedro G. Boj, José M. Villalvilla, José A. Quintana, Yanpei Wan, Daniel Aranda, José Manuel Marín‐Beloqui, Jishan Wu, Zebing Zeng, María A. Díaz‐García, Juan Casado   +12 more
wiley   +1 more source

The Nitrilimine–Alkene Cycloaddition Regioselectivity Rationalized by Density Functional Theory Reactivity Indices

Molecules, 2017
Conventional frontier molecular orbital theory is not able to satisfactorily explain the regioselectivity outcome of the nitrilimine–alkene cycloaddition.
Giorgio Molteni, Alessandro Ponti
doaj   +1 more source

Double Field Theory on Group Manifolds in a Nutshell

, 2017
We give a brief overview of the current status of Double Field Theory on Group Manifolds (DFTWZW). Therefore, we start by reviewing some basic notions known from Double Field Theory (DFT) and show how they extend/generalize into the framework of Double ...
Blumenhagen, Ralph, Bosque, Pascal du, Hassler, Falk, Lust, Dieter   +3 more
core   +1 more source

Flexibility and Dynamicity Enhances and Controls Supramolecular Self‐Assembly of Zinc(II) Metallogels

Advanced Functional Materials, EarlyView.
Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler, Hesam Makki, Dorothee Silbernagl, Mathias Dimde, Kai Ludwig, Bengt E. Tegner, Christopher Greve, Konstantin Rausch, Eva M. Herzig, Anna Köhler, Alex J. Plajer   +10 more
wiley   +1 more source

Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD)

CHIMIA, 2013
The recently introduced molecular descriptor (Single Exponential Decay Detector - SEDD) [P. de Silva, J. Korchowiec, T. A. Wesolowski, ChemPhysChem 2012, 13, 3462] is used to visualize bonding patterns in molecules.
Piotr de Silva, Jacek Korchowiec, Nirmal Ram J. S., Tomasz A. Wesolowski   +3 more
doaj   +1 more source

Generalized stacking fault energy surfaces and dislocation properties of aluminum

, 1999
We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation core properties of aluminum. The generalized stacking fault energy surfaces entering the model are calculated by using first-principles Density ...
A. Wright, B. Joós, B. Joós, B. von Sydow, Efthimios Kaxiras, F. Ercolessi, F. R. N. Nabarro, G. Schoeck, Gang Lu, H. J. Monkhorst, J. D. Eshelby, J. Hartford, J. P. Hirth, J. Perdew, J. R. Rice, J. R. Rice, M. J. Mills, M. S. Duesbery, Nicholas Kioussis, P. Hohenberg, R. Miller, R. Peierls, V. Bulatov, V. V. Bulatov, V. V. Bulatov, V. Vitek, V. Vitek, V. Vitek, Vasily V. Bulatov, W. Benoit, W. Kohn, Y. Juan, Y. Sun   +32 more
core   +1 more source