Results 161 to 170 of about 933,022 (273)

General Spin Restricted Open-Shell Configuration Interaction Singles (GS-ROCIS): Implementation of Spin-Orbit Coupling and Zeeman Operators for Calculation of Optical and X-ray Absorption and Magnetic Circular Dichroism Spectra of Magnetically Coupled Transition Metal Systems. [PDF]

J Phys Chem A
Leyser da Costa Gouveia T, Lang L, Maganas D, Neese F.   +3 more
europepmc   +1 more source

Computation‐Guided Control of Excited‐State Deactivation through Modulation of Conical‐Intersection Accessibility by Donor–Acceptor Asymmetry in Bridged Stilbene AIE Luminogens

Advanced Science, EarlyView.
Donor–acceptor asymmetry modulates conical‐intersection accessibility and topology in bridged stilbenes, providing mechanistic insight into excited‐state deactivation and aggregation‐induced emission (AIE). ABSTRACT A computation‐guided investigation of asymmetric donor–acceptor bridged stilbenes reveals structure–property relationships governing ...
Takuya Tanaka, Satoshi Suzuki, Hirosato Koyanagi, Kiyoshi Miyata, Riki Iwai, Kazunobu Igawa, Ken Onda, Ben Zhong Tang, Gen‐ichi Konishi   +8 more
wiley   +1 more source

A TADF sensitizer moiety decorated MR emitter for enhancing spin-flip and anti-ACQ. [PDF]

Chem Sci
Wang X, Chen J, Ni S, Hu Y, Dai H, Xiao Z, Zhu W, Chou PT, Wu X.   +8 more
europepmc   +1 more source

Water‐Enabled Ultralong Full‐Color Organic Phosphorescence in Hydrogen‐Bonded Frameworks for 4D Encryption and Bio‐Imaging

Advanced Science, EarlyView.
Water‐induced quenching challenges organic RTP materials, but a counter‐intuitive strategy employs HOF to encapsulate carbonyl guests, where water functions as a structural reinforcer. This achieves water‐enhanced ultralong RTP with full‐color emission (blue to deep red), overcoming intracellular quenching for high‐signal cellular imaging, alongside 4D
Pengcheng Wu, Zenggang Lin, Lu Yang, Weisheng Liu   +3 more
wiley   +1 more source

Computational Insights into the Effect of Noncovalent S···S Interaction on the Excited-State Characteristics of Multiresonant Fluorophore. [PDF]

Molecules
Kang S, Kim T.
europepmc   +1 more source

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

Interfacial magnetic coupling in CrI₃/CrBr₃ heterostructures via tunneling magnetoresistance. [PDF]

iScience
Wu B, Wang Y, Ren Y, Zhou C, Ding S, Chen X, Long G.   +6 more
europepmc   +1 more source

Autonomous High‐Throughput Characterization of Liquid‐Liquid Phase Behavior

Advanced Science, EarlyView.
This study introduces an automated dual modality platform, combining asymmetric capacitance deviation and multiangle turbidimetry, for high‐throughput characterization of liquid‐liquid phase behavior across chemically diverse fluid systems. The platform enables miscibility classification, resolution of phase separation kinetics and emulsion stability ...
Tarek Eid, Maryam Ebrahimiazar, Mohammad Zargartalebi, David Sinton   +3 more
wiley   +1 more source

Tellurophene-Induced Triplet-Singlet Spin-Flip Acceleration: An Advanced Design for Narrowband Organoboron Emitters with Fast Reverse Intersystem Crossing. [PDF]

Angew Chem Int Ed Engl
Yang P, Lee JH, Urano K, Yasuda T.
europepmc   +1 more source

Multiscale Circuit Architecture Associated With Memory Dysfunction in Temporal Lobe Epilepsy

Advanced Science, EarlyView.
A multiscale precision‐mapping framework reveals that memory impairment in temporal lobe epilepsy arises from the convergence of focal medial temporal pathology, strategic white matter disconnection, and limbic‐centered metabolic network dysfunction.
Jiajie Mo, Qiwen Yuan, Pengfei Zhang, Lin Sang, Zhong Zheng, Baotian Zhao, Xiu Wang, Chao Zhang, Wenhan Hu, Xiaoqiu Shao, Jianguo Zhang, Ruijin Yang, Kai Zhang   +12 more
wiley   +1 more source