Results 141 to 150 of about 25,826 (252)

Dual‐Ligand Metal‐Organic Frameworks via In Situ Amidoxime Engineering for Selective Ion Separation

Advanced Functional Materials, EarlyView.
Inspired by microbial ion‐trapping mechanisms, a mild and universal strategy is developed to construct highly porous amidoxime‐functionalized MOFs. DFT calculations and molecular force measurements reveal that the dual‐ligand amidoxime configuration significantly strengthens Ga(III) affinity.
Zhifang Lv, Guixia Fan, Yun Bai, Guosheng Li, Peng Li, Wenjihao Hu, Yijun Cao, Wenshuai Yang, Daoguang Teng, Hongbo Zeng   +9 more
wiley   +1 more source

The Physical Spectrum of a Driven Jaynes-Cummings Model. [PDF]

Entropy (Basel)
Medina-Dozal L, Urzúa AR, Ramos-Prieto I, Román-Ancheyta R, Soto-Eguibar F, Moya-Cessa HM, Récamier J.   +6 more
europepmc   +1 more source

Unraveling Quantitative Sensing Mechanism and Predictive Molecular Metrics for High‐Performance OFET Amine Sensors

Advanced Functional Materials, EarlyView.
This study introduces a novel chloro boron subphthalocyanine/polymer blend OFET sensor achieving 0.005 ppb limit of detection for ammonia at room temperature and high selectivity against similar amines. An original theoretical framework is proposed to describe the sensing mechanism, relating analyte molecular volume and Lewis basicity to sensor ...
Kavinraaj Ella Elangovan, Matthew P. Confer, Rui Zhang, Siqing Wang, Jeffrey S. Moore, Rohit Bhargava, Ying Diao   +6 more
wiley   +1 more source

Perspective on Many-Body Methods for Molecular Polaritonic Systems. [PDF]

J Chem Theory Comput
Bauman N, Cunha LA, DePrince AE, Flick J, Foley JJ, Govind N, Groenhof G, Hoffmann N, Kowalski K, Li X, Liebenthal M, Maitra NT, Manderna R, Matoušek M, Mazin IM, Mejia-Rodriguez D, Panyala A, Peng B, Peyton B, Veis L, Vu N, Weidman JD, Wilson AK, Zarotiadis RA, Zhang Y.   +24 more
europepmc   +1 more source

Electric Field‐Dependent Conductivity as Probe for Charge Carrier Delocalization and Morphology in Organic Semiconductors

Advanced Functional Materials, EarlyView.
Applying a high electric field to a doped organic semiconductor heats up the charge carrier distribution beyond the lattice temperature, enhancing conductivity. It is shown that the associated effective temperature can be used to extract the effective localization length, which is a characteristic length scale of charge transport and provides ...
Morteza Shokrani, Felix Maximilian Graf, Anton Kompatscher, Dennis Derewjanko, Martijn Kemerink   +4 more
wiley   +1 more source

Quantum chemistry - from the first steps to linear-scaling electronic structure methods. [PDF]

Pure Appl Chem
Graf D, Drontschenko V, Stan-Bernhardt A, Ochsenfeld C.   +3 more
europepmc   +1 more source

Indirect Band Edge and Chain‐Locked Linear Dichroism in the Quasi‐1D Van der Waals Antiferromagnet AgCrP2S6

Advanced Functional Materials, EarlyView.
AgCrP2S6 reveals a momentum‐indirect band edge (≈1.35 eV) and chain‐locked linear dichroism: the first direct transitions emerge at 1.6–1.8 eV for E||a. Resonant Raman and photoemission corroborate this assignment. In ACPS/graphene heterostructures, photocurrent turns on above ≈1.5 eV and follows the same polarization selection rules (anisotropy ≈0.53),
Oleksandr Volochanskyi, Sabrina Juergensen, Václav Valeš, Kumari Surbhi, Martin Mergl, Kseniia Mosina, Zdeněk Sofer, Jan Honolka, Patryk Kusch, Martin Kalbáč   +9 more
wiley   +1 more source

Quantum-like representation of neuronal networks' activity: modeling "mental entanglement". [PDF]

Front Hum Neurosci
Khrennikov A, Yamada M.
europepmc   +1 more source

Frontier Advances of Emerging High‐Entropy Anodes in Alkali Metal‐Ion Batteries

Advanced Functional Materials, EarlyView.
Recent advances in microscopic morphology control of high‐entropy anode materials for alkali metal‐ion batteries. Abstract With the growing demand for sustainable energy, portable energy storage systems have become increasingly critical. Among them, the development of rechargeable batteries is primarily driven by breakthroughs in electrode materials ...
Liang Du, Kaidi Zhang, Liang Wang, Di Zhao, Mengqing Hu, Mingli Li, Ming Zhou, Zhenzhen Wu, Mengyang Dong, Bo Fu, Porun Liu, Yun Wang, Hongxia Wang, Yuantong Gu, Lei Zhang   +14 more
wiley   +1 more source

Unitary Coupled-Cluster Theory for the Treatment of Molecules in Strong Magnetic Fields. [PDF]

J Chem Theory Comput
Grazioli L, Kitsaras MP, Stopkowicz S.
europepmc   +1 more source