Results 181 to 190 of about 20,213 (251)

An exciting Approach to Theoretical Spectroscopy

Advanced Science, EarlyView.
ABSTRACT Theoretical spectroscopy, and more generally, electronic‐structure theory, are powerful concepts for describing the complex many‐body interactions in materials. They cover methods from ground‐state properties to lattice excitations and light‐matter interaction, including time‐resolved variants.
Martí Raya‐Moreno, Alexander Buccheri, Noah Alexy Dasch, Nasrin Farahani, Ignacio Gonzalez Oliva, Andris Gulans, Seokhyun Hong, Manoar Hossain, Hannah Kleine, Martin Kuban, Sven Lubeck, Benedikt Maurer, Pasquale Pavone, Fabian Peschel, Daria Popova‐Gorelova, Lu Qiao, Elias Richter, Santiago Rigamonti, Ronaldo Rodrigues Pela, Maximilian Schebek, Kshitij Sinha, Daniel T. Speckhard, Jan Stutz, Sebastian Tillack, Dmitry Tumakov, Jānis Užulis, Mara Voiculescu, Cecilia Vona, Mao Yang, Claudia Draxl   +29 more
wiley   +1 more source

High‐Performance Multi‐Walled Carbon Nanotubes‐Organic Passivated Si Solar Cells Enabled by Spatially Selective Harvesting of High‐Quality Sponges

Advanced Science, EarlyView.
Our work achieves an efficiency breakthrough in MWCNTs/Si solar cells by screening high‐quality pristine MWCNTs without any separation or purification processes. This breakthrough is mainly attributed to the excellent dispersibility of Nafion and the excellent hole transport property of MWCNTs:Nafion film containing charge transfer doping, passivation,
Yuke Ren, Qi Wang, Jiahe Chen, Jianan Zhang, Jianxin Guo, Dehua Yang, Bingbing Chen, Lu Zhang, Yiming Xu, Xuan Chang, Tiansheng Sun, Qing Gao, Anyuan Cao, Jianhui Chen   +13 more
wiley   +1 more source

Field-free control of magnetism and electronic states in ZGNR/h-BN heterojunctions <i>via</i> topological line defects. [PDF]

RSC Adv
Shan G, Chen W, Liu W.
europepmc   +1 more source

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

Energy Eigenstates of Electrons, Magnons, and Phonons in Fe₃O₄ (Magnetite), MnFe₂O₄ (Jacobsite), and Mixed Mn-Zn Ferrites. [PDF]

J Chem Theory Comput
Dhariwal D, von Spakovsky MR, Reynolds WT.   +2 more
europepmc   +1 more source

Hyperpolarization of [1‐13C]Ketoisocaproate‐d2 by Reversible Exchange with Parahydrogen Enables Profiling of Branched‐Chain‐Amino‐Acid Metabolism in Cellulo and in Vivo

Advanced Science, EarlyView.
We report the fast generation of biocompatible solutions of highly 13C‐hyperpolarized (≈11%) partially‐deuterated ketoisocaproate within <6 min using spin‐lock‐induced crossing and reversible exchange with parahydrogen (SLIC‐SABRE). This enables rapid detection of branched‐chain‐amino‐acid transferase 1 (BCAT1) protein expression and investigation of ...
Stefan Petersen, Philipp R. Groß, Paul M. Schmidt, Henri de Maissin, Asitan Rittinger, Robert Willing, Adriana Sacristán‐Martín, Lisa Heß, Jule Koch, Sebastian Lucas, Maxim Zaitsev, Dominik von Elverfeldt, Martin Grashei, Franz Schilling, Jan‐Bernd Hövener, André F. Martins, Max von Delius, Thomas Reinheckel, Andreas B. Schmidt   +18 more
wiley   +1 more source

Investigating Cu(II) Complexes for MRI: A Comprehensive Approach Using EPR, Relaxometry, and Computational Modeling. [PDF]

Inorg Chem
Pagliero MC, Ricci M, Alvarado R, Platas-Iglesias C, Salvadori E, Lagostina V, Chiesa M, Botta M, Carniato F.   +8 more
europepmc   +1 more source

Non‐Noble Metal Nanocatalysts for Hydrogen Evolution

Advanced Science, EarlyView.
Recent overviews and latest developments of diverse classes of non‐noble catalysts for application toward high‐performance photocatalysis, thermocatalytic steam reforming, and electrocatalysis. Toward sustainability objectives, several advanced characterization tools in combination with the latest breakthroughs in machine learning for material ...
Lina Jaya Diguna, Gede Herry Arum Wijaya, Md Abdul Kuddus Sheikh, Tobias Haposan, Fidelis Stefanus Hubertson Simanjuntak, Arramel Arramel, Muhammad Danang Birowosuto, Konstantin Sergeevich Novoselov   +7 more
wiley   +1 more source

On the effects of hyperpolarized water-based dissolution on the solute and solvent ¹H NMR spectra of small molecules.

Phys Chem Chem Phys
Aleshin D, Butbul K, Hahamy I, Abergel D, Frydman L.   +4 more
europepmc   +1 more source

Advanced Interpretation of Field Cycling NMR Relaxometry Dispersion Profiles From Hard and Soft Materials. [PDF]

Magn Reson Chem
Faux DA, Kogon R.
europepmc   +1 more source