Results 61 to 70 of about 41,596 (260)

Photoinduced Charge Separation in Single‐Component Squaraine Films: The Key Role of Electrostatic Disorder

Advanced Functional Materials, EarlyView.
ABSTRACT Neat films of organic dyes are an interesting technological platform for solar cells and photodetectors. Recently, the conventional biphasic bulk‐heterojunction paradigm for photoinduced charge separation was challenged by the observation that charge carriers can be photogenerated in single‐component materials. A comprehensive experimental and
Davide Giavazzi, João Pedro Ferreira Assunção, Michael Bauer, Matthias Diethelm, Wei‐Hsu Hu, Mohammad Jafarpour, Roland Widmer, Antonia Neels, Dimitrios Sapalidis, Bruno F. B. Silva, Roland Hany, Frank Nüesch, Anna Painelli   +12 more
wiley   +1 more source

Methods of cumulative quantum mechanics for describing the interaction of electromagnetic fields with matter in Vysikaylo large standing nanoscale excitons: Hydrogen-like atoms, molecules, surfaces, and twinkling crystals [PDF]

Nanotechnology and Precision Engineering
Using cumulative quantum mechanics (CQM) and the method of generalized mathematical transfer (MGMT), we analytically study quantum nanometer cumulative-dissipative structures (CDS) and the forces arising within them, which focus nanostructures into ...
Philipp I. Vysikaylo
doaj   +1 more source

Nitride MXenes Beyond Carbides: Bridging the Gap Between Computational Prediction and Experimental Realization

Advanced Functional Materials, EarlyView.
Nitride MXenes remain constrained by a persistent gap between computational prediction and experimental realization. This Review identifies the thermodynamic, kinetic, and chemical barriers limiting their synthesis, critically evaluates emerging fabrication routes, and proposes a multidimensional computational‐experimental framework to accelerate the ...
Naresh Varnakavi, Masoud Soroush
wiley   +1 more source

Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules

The Journal of Physical Chemistry A, 2018
We discuss two main approaches to decompose the Møller-Plesset perturbation theory molecular energies into atomic contributions within the interacting quantum atoms (IQA) formalism, as implemented in the programs Morphy and AIMAll. For this purpose, the so-called intraatomic energies (also known as self-energies) of a representative set of 55 small ...
Vincent Tognetti, Arnaldo F. Silva, Mark A. Vincent, Laurent Joubert, Paul L. A. Popelier   +4 more
openaire   +4 more sources

Halide Composition Controls Phase Morphology and Device Specific Performance in Perovskite Photovoltaics and Light Emitting Diodes

Advanced Functional Materials, EarlyView.
We demonstrate that halide composition determines phase morphology, governing distinct operating mechanisms in mixed halide perovskites. Phase segregating 75% Br compositions enhance solar cell performance, whereas intrinsically phase‐separated 95% Br compositions provide stable light emitting diodes.
Tal Binyamin, Stav Rahmany, Anat Shvets, Hadar Shema, Elad Gross, Ido Hadar, Lioz Etgar   +6 more
wiley   +1 more source

Comparative study of cavitands-based nanocapsule as a drug delivery vehicle for an anti-cancer and multiple sclerosis drug—A DFT study

Royal Society Open Science
Nanoscale-assisted drug delivery systems give a platform to alter elementary properties associated with drug particles to limit their adverse effects. In this regard, deep benzimidazolone cavitand-based dimeric nanocapsule, which can act as good host for
Annum Ahsan, Sehrish Sarfaraz, Malai Haniti S. A. Hamid, Nadeem S. Sheikh, Khurshid Ayub   +4 more
doaj   +1 more source

High‐Efficiency Quantum Defect Generation in Carbon Nanotubes via Oxygen‐Free Photochemistry

Advanced Functional Materials, EarlyView.
We show that oxygen plays an important role in quantum defect formation in carbon nanotubes and identify reaction conditions to create a range of different quantum defects for photonics and biosensing. ABSTRACT Single‐walled carbon nanotubes (SWCNTs) offer potential for a wide range of applications from optoelectronic devices to biomedical diagnostics.
Christina Derichsweiler, Valeriia D. Andreeva, Jan Stegemann, Julia Ackermann, Janus A. C. Wartmann, Svenja Herbertz, Sebastian Kruss   +6 more
wiley   +1 more source

Direct Evidence for a Carbon–Carbon One‐Electron σ‐Bond, or a Weak Carbon–Carbon Interaction?

ChemistryOpen
Shimajiri et al. (Nature, 2024, 634, 347–351) reported for the first time on direct evidence for a carbon–carbon one‐electron σ bond in a recently synthesized stable radical cation.
Costantino Zazza, Felice Grandinetti, Nico Sanna, Stefano Borocci, Henry S. Rzepa   +4 more
doaj   +1 more source

Stabilization of Strongly Reduced Fe(I) Single Atom Species Coordinated in a 2D Self‐Assembled Metal–Organic Network

Advanced Functional Materials, EarlyView.
A graphene‐supported 2D metal–organic network stabilizes highly reactive Fe(I)‐N4 single sites through Co‐induced charge redistribution. Combined experiments and theory reveal Fe(I) formation, oxygen‐driven oxidation, and O2 activation mechanisms, offering a strategy to access low‐valent iron centers relevant to catalytic and biological processes ...
Alessandro Namar, Basant Roondhe, Michela De Col, Stefania Baronio, Matteo Jugovac, Mattia Scardamaglia, Eleanor Frampton, Nikolay Vinogradov, Paolo Giannozzi, Erik Vesselli   +9 more
wiley   +1 more source

Replacement effects of terminal hydrogens of diborane with fluorine on the interaction with borazanaphthalene

Results in Chemistry
In this research, the interaction between diborane (B2H6) and borazanaphthalene (BN) was explored at M062X/6-311G(d,p) level of theory. Replacement effects of terminal hydrogens of diborane with fluorine atoms were illustrated.
Reza Ghiasi, Nahid Shajari
doaj   +1 more source