Results 151 to 160 of about 39,054 (213)

Symmetry‐Driven Unconventional Magnetoelectric Coupling in Perovskite Altermagnets: From Bulk to the Two‐Dimensional Limit

Advanced Science, EarlyView.
The symmetry‐driven coexistence of altermagnetism and (anti)ferroelectricity in perovskites shows a strong dimensional dependence. Upon reducing the system from bulk to the two‐dimensional limit, only C‐type antiferromagnetic order retains ferroelectrically switchable altermagnetism, whereas A‐ and G‐type orders become conventional antiferromagnets ...
Zhou Cui, Ziye Zhu, Xunkai Duan, Bowen Hao, Xianzhang Chen, Jiayong Zhang, Tong Zhou   +6 more
wiley   +1 more source

Virtual screening of compounds for the development of thyroid hormone analogues for potential application in cardiac regeneration. [PDF]

J Comput Aided Mol Des
de Oliveira Filho JA, Chaves EJF, Pascutti PG, de Morais Gomes ER.   +3 more
europepmc   +1 more source

Metal (n+1)p‐nd Orbital Hybridization and Excited‐State Metal–Ligand π‐Interactions Enable d10 Carbene‐Metal‐Amide TADF OLEDs with High Efficiency and Long Operational Lifetime

Advanced Science, EarlyView.
We elucidate the key roles of metal p‐d orbital hybridization, excited‐state metal–ligand π‐interactions, and structural rotation in TADF of d10 CMA complexes. Introducing electron‐withdrawing or π‐extended ligand substituents weakens excited‐state metal‐ligand π‐interactions and improves kTADF, but may compromise emitter stability in device operation.
Shuo Xu, Rui Tang, Qingyun Wan, Gang Cheng, Jun Yang, Chi‐Ming Che   +5 more
wiley   +1 more source

Towards a Tensor Product Structure-Grounded Mereology. [PDF]

Entropy (Basel)
Pasqualini M, Fortin S.
europepmc   +1 more source

DFT study on tunable electronic and adsorption properties of poly(vinyl alcohol)/copper oxide/graphene oxide hybrid nanostructures. [PDF]

Sci Rep
Ibrahim A, El Aal MA, El-Zahed H, Mabied AF.   +3 more
europepmc   +1 more source

Heteroatom Effects on Quantum Interference in Molecular Junctions: Exploring Perturbation through Multiple Cross-Conjugation. [PDF]

J Phys Chem C Nanomater Interfaces
O'Driscoll LJ, Targett JM, Xu W, Salthouse RJ, Williams LJ, Daaoub A, Sangtarash S, Hong W, Sadeghi H, Bryce MR.   +9 more
europepmc   +1 more source

A simple Schiff base compound as mitigator for the destruction of C-steel in HCl aqueous solutions: practical and theoretical studies. [PDF]

Sci Rep
Saleh MGA, Hawsawi H, Al-Juaid SS, Soliman KA, Hegazy MA, Abdallah M, Mustafa SK, El Wanees SA.   +7 more
europepmc   +1 more source

Electron transfer properties of biobased and biodegradable polymers: PHA as a case study. [PDF]

J Mol Model
Perez-Sanchez E, Caballero A, Martínez A.   +2 more
europepmc   +1 more source

Beyond the Dip: Silent and Non-Silent Fano Resonances in Quantum Systems. [PDF]

ACS Omega
Ismael AK.
europepmc   +1 more source

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Quantum theory of atoms in molecules for photovoltaics

Solar Energy, 2019
Abstract Electronic properties of benzothiadiazole (BTD) unit containing dyes adsorbed on TiO2 nano-particles have been estimated using Quantum Theory of Atoms in Molecules (QTAIM). We found that short circuit photocurrent density Jsc and open circuit photovoltage Voc of the studied DSSCs are well related to the electronic properties of dyes, namely ...
Nadezhda Palko, Maria Grishina, Vladimir Potemkin   +2 more
exaly   +2 more sources