Results 111 to 120 of about 12,451 (198)

Core and π‐Bridge Engineering to Deconstruct Y6‐Series into Modular Non‐Fused Acceptors: DFT‐Guided Structure‐Property Map for Organic Solar Cells

Advanced Electronic Materials, EarlyView.
The rigid fused backbone of Y6‐series acceptors is deconstructed into a modular, non‐fused A‐π‐A′‐π‐A architecture. Comprehensive quantum chemical simulations reveal that strategic core and π‐bridge engineering preserves strong near‐infrared light‐harvesting and enhances intramolecular charge‐transfer character.
Qurat ul Ain, Waqas Akram, Hasan Yaqoob, Munazza Shahid, Abdul Majid, Muhammad Altaf, Christian B. Nielsen, Raja Shahid Ashraf   +7 more
wiley   +1 more source

Alkoxyethyl Acetate Electrolytes for High‐Voltage Lithium Metal Batteries

Angewandte Chemie, EarlyView.
We designed a fluorinated alkoxyethyl acetate solvent for high‐voltage Li‖NMC811 batteries. Introducing a carbonyl group disrupts symmetric bidentate solvation, while terminal fluorination enhances high‐voltage stability and reversible Li plating/stripping. The tailored solvation promotes a robust cathode electrolyte interphase, substantially extending
Xinlin Li, Xianyang Wu, Xueping Qin, Sapna L. Ramesh, Hasnain Hafiz, Jeffrey Lopez, Changzhi Ai, Matthew Li, Rachid Amine, Meinan He, Chi‐Cheung Su, Khalil Amine   +11 more
wiley   +2 more sources

Advancing Energy Materials by In Situ Atomic Scale Methods

Advanced Energy Materials, Volume 15, Issue 11, March 18, 2025.
Progress in in situ atomic scale methods leads to an improved understanding of new and advanced energy materials, where a local understanding of complex, inhomogeneous systems or interfaces down to the atomic scale and quantum level is required. Topics from photovoltaics, dissipation losses, phase transitions, and chemical energy conversion are ...
Christian Jooss, Michael Seibt, Martin Wenderoth, Oliver Bünermann, Ole Bunjes, Till Domröse, Christian Eckel, Francesca Falorsi, Christoph Flathmann, Monica Kolek Martinez de Azagra, Matthias Krüger, Jonas Lindner, Tobias Meyer, Claus Ropers, Ulrich Ross, Kai Rossnagel, Sreeju Sreekantan Nair Lalithambika, Simone Techert, Georg A. Traeger, Cynthia Volkert, R. Thomas Weitz, Alec M. Wodtke   +21 more
wiley   +1 more source

Access to Unsupported Iminobismuthane and Tetraazabismole Species Enabled by a Rigid and Bulky Organobismuthinidene

Angewandte Chemie, EarlyView.
By employing a sterically bulky monocoordinate bismuthinidene, the synthesis and characterization of the first examples of an unsupported iminobismuthane and tetraazabismole was achieved via reactions with organic azides. The corresponding amines could be accessed by reduction, leading to the regeneration of the Bi(I) compound. Hence, we also highlight
Marcel Potocnik, Kristian L. Mears, Davide Spinnato, Gabriele Deplano, Nils Nöthling, Markus Leutzsch, Maurice van Gastel, Khai‐Nghi Truong, Serena DeBeer, Josep Cornella   +9 more
wiley   +2 more sources

On the IR divergences in de Sitter space: loops, resummation and the semi-classical wavefunction

Journal of High Energy Physics
In this paper, we revisit the infrared (IR) divergences in de Sitter (dS) space using the wavefunction method, and explicitly explore how the resummation of higher-order loops leads to the stochastic formalism.
Sebastián Céspedes, Anne-Christine Davis, Dong-Gang Wang   +2 more
doaj   +1 more source

Free Charge Generation in Organic Photoconversion Devices–the Impact of Electrostatic Potentials

Advanced Energy Materials, EarlyView.
Free charge generation in organic photovoltaic and photodetector devices typically requires an external driving force to separate bound excitons formed upon photoexcitation. This review details how electrostatic potentials, arising from molecular charge distributions in organic semiconductors, can impact interfacial energetic landscapes and promote ...
Emily J. Yang, Song Yi Park, Vick Y. Qiu, Ji‐Seon Kim   +3 more
wiley   +1 more source

Cosmological cutting rules for Bogoliubov initial states

SciPost Physics
The field theoretic wavefunction in cosmological spacetimes has received much attention as a fundamental object underlying the generation of primordial perturbations in our universe.
Diptimoy Ghosh, Enrico Pajer, Farman Ullah
doaj   +1 more source

Deep Learning–Based Extraction of Promising Material Groups and Common Features from High‐Dimensional Data: A Case of Optical Spectra of Inorganic Crystals

Advanced Intelligent Discovery, EarlyView.
We report a novel interpretation method for deep learning models based on feature extraction and clustering. Applying this method to an atomistic line graph neural network (ALIGNN) model trained on optical absorption spectra of 2,681 inorganic compounds obtained from first‐principles calculations, we successfully identify key factors underlying ...
Akira Takahashi, Yu Kumagai, Arata Takamatsu, Fumiyasu Oba   +3 more
wiley   +1 more source

Borosulfates Hosting Se42+ Ions—Crystal Structures, Chemical Bonding, Optical Spectroscopy, and Magnetism

Angewandte Chemie, EarlyView.
Apart from (transition) metal (oxo)halides only few hosts stabilize chalcogenide cations in purely oxoanionic coordination environment. Herein, we report on five borosulfates containing the Se42+ ion and characterize the compounds using X‐ray diffraction, diffuse reflectance spectroscopy, density functional theory (DFT) calculations along with magnetic
Erich Turgunbajew, Marios Symeonidis, Jörn Bruns, Sara N. Özbay, Jan Langwald, Mathias S. Wickleder, Robert E. Dinnebier, Linda S. Reitz, Richard Dronskowski, Lars Schumacher, Rainer Pöttgen, Henning A. Höppe   +11 more
wiley   +2 more sources

Cosmohedra

Journal of High Energy Physics
It has been a long-standing challenge to find a geometric object underlying the cosmological wavefunction for Tr(ϕ 3) theory, generalizing associahedra and surfacehedra for scattering amplitudes.
Nima Arkani-Hamed, Carolina Figueiredo, Francisco Vazão   +2 more
doaj   +1 more source