Results 171 to 180 of about 23,049 (233)

Long-range electrostatics for machine learning interatomic potentials is easier than we thought. [PDF]

J Chem Phys
Kim D, Cheng B.
europepmc   +1 more source

Orbital Magnetic Moment Controlled Converse Magnetoelectric Effect in bcc‐Co3Mn/Fe/V/PMN‐PT Multiferroic Heterostructures

Advanced Science, EarlyView.
Based on orbital magnetic moment control, a material design strategy is proposed for a giant converse magnetoelectric effect in multiferroic heterostructures. This study will pioneer a promising route toward low‐power spintronic devices with an electric field.
Takamasa Usami, Yuichi Murakami, Ryota Watarai, Yu Shiratsuchi, Yoshihiro Gohda, Kohei Hamaya   +5 more
wiley   +1 more source

Dynamical Control of Coulomb Interactions and Hubbard Bands in Monolayer 1T-TaS₂. [PDF]

Nano Lett
Notter N, Aichhorn M, Galler A.
europepmc   +1 more source

Generative AI‐Driven Accelerated Discovery of Passivation Molecules for Perovskite Solar Cells

Advanced Science, EarlyView.
A generative artificial intelligence (AI) framework combining a discriminative machine learning model (SMILES‐X) and a generative language model (GPT‐2) autonomously discovers new molecular passivators for perovskite solar cells (PSCs). Through an iterative design loop, over 100 000 candidates are generated and screened, and randomly selected molecules
Adroit T. N. Fajar, Guillaume Lambard, Jessie Manopo, Ruili Guo, Kevin Septioga, Rizfi F. Pari, Toshinori Matsushima, Zhanglin Guo   +7 more
wiley   +1 more source

Bridging heterogeneous and homogeneous catalysis in carbon dioxide valorization. [PDF]

Npj Mater Sustain
Posada-Pérez S, Vidal-López A, Comas-Vives A, Poater A.   +3 more
europepmc   +1 more source

A High‐Performance and Fully Recyclable Supramolecular Nanofibrous Membrane for Multifunctional Air Filtration

Advanced Science, EarlyView.
A green, thermoreversible self‐assembly strategy yields a multifunctional and recyclable supramolecular nanofibrous membrane. Graphene oxide (GO) nanosheet acts as a heterogeneous nucleation‐templating agent, simultaneously modulating the supramolecular crystal packing while tailoring the nanofibrous architecture for elite performance.
Wenjing Sun, Ding Yuan, Jiaqi Wan, Junyu Chen, Zhen Yan, Yinuo Yan, Senjie Dong   +6 more
wiley   +1 more source

Hydration-induced modulation of aromaticity and reactivity in anthocyanidins: a quantum mechanical study. [PDF]

RSC Adv
Shankar A.
europepmc   +1 more source

Polymorphic Superparaelectric Engineering Boosting Energy Storage Capacity in BaTiO3‐Based Ceramics

Advanced Science, EarlyView.
Herein, Ca2+ incorporation promotes the coexistence of CaTiO3‐/BaTiO3‐derived paraferroelectric states, stabilizing cubic‐orthorhombic‐tetragonal polymorphic superparaelectric phases. This minimizes polarization energy barriers, facilitating full polarization saturation without compromising efficiency.
Pan Liu, Xiang Ren, Jin Qian, Haihua Huang, Peng Li, Peng Fu, Jigong Hao, Huarong Zeng, Wei Li, Zhenxiang Cheng   +9 more
wiley   +1 more source

Study of the spontaneous deamination of cytosine by computational and conceptual DFT

, 2009
Labet, Vanessa, Grand, André
openaire   +3 more sources

Electrochemical deoxygenative trifluoromethylallenylation of propargylic alcohols <i>via</i> sodium-mediated pre-association. [PDF]

Chem Sci
Jang J, Kim H, Cho EJ.
europepmc   +1 more source