Results 71 to 80 of about 23,049 (233)

Quantitative Structure-Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective. [PDF]

Pharmaceuticals (Basel), 2022
Pal R, Patra SG, Chattaraj PK.
europepmc   +1 more source

Giant Intrinsic Chirality Amplification of Aqueous Lead Halide Perovskite Nanocrystals via H‐Bond Driven Self‐Assembly Superstructures

Advanced Functional Materials, EarlyView.
Water‐assisted monoclinic CsPbBr3 transformation strategy is applied for synthesizing aqueous CsPbBr3/CsPb2Br5 nanocrystals with superior water‐repellent and excellent optical property. Low temperature enhanced hydrogen bonding network self‐assembled CsPbBr3/CsPb2Br5 nanocrystals into asymmetric superstructures, which exhibit notable circularly ...
Mei Huang, Pengfei Liu, Zhihong Zhang, Ruijing Fu, Kar Wei Ng, Qingguang Zeng, Bo Wang, Shuangpeng Wang   +7 more
wiley   +1 more source

Cross‐Layer Molecular Design for Coherent Interface Passivation in Rigid and Flexible Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
A cross‐layer passivation strategy employing molecularly designed thiazol‐5‐ylmethanamine hydrochloride (TMACl) enables coherent defect regulation at the SnO2/perovskite interface, stabilizes both layers, promotes phase‐pure α‐FAPbI3 formation, and enhances charge extraction, delivering PCEs of 26.44% in rigid and 24.72% in flexible perovskite solar ...
Fan Shen, Chenxu Zhao, Lianghui Li, Jia Xu, Jiale Chen, Xunhui Wang, Huijing Liu, Pengchen Zou, Xuewei Liu, Yao Fu, Huifang Han, Kun Lang, Yijun Wang, Yahan Wu, Xu Pan, Zhaofu Fei, Jianxi Yao   +16 more
wiley   +1 more source

Missing derivative discontinuity of the exchange-correlation energy for attractive interactions: the charge Kondo effect

, 2012
We show that the energy functional of ensemble Density Functional Theory (DFT) [Perdew et al., Phys. Rev. Lett. 49, 1691 (1982)] in systems with attractive interactions is a convex function of the fractional particle number N and is given by a series of ...
Perfetto, E., Stefanucci, G.
core   +1 more source

Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET. [PDF]

Pharmaceuticals (Basel), 2022
Flores-Holguín N, Frau J, Glossman-Mitnik D.   +2 more
europepmc   +1 more source

Built‐In Interfacial Electric Field in Hydroxyl‐Terminated MXene/COF Heterostructures for Enhanced Solid‐State Supercapacitors

Advanced Functional Materials, EarlyView.
Hydroxyl‐terminated MXene is integrated with a redox‐active covalent organic framework through electrostatic self‐assembly followed by hydrothermal treatment to construct MXene/COF heterostructures with a built‐in interfacial electric field. Termination‐controlled interfacial electronic modulation induces charge redistribution and favorable band ...
Cheru Fekadu Molla, Birhanu Bayissa Gicha, Boka Fikadu Banti, Indra Memdi Khoris, Jaebeom Lee   +4 more
wiley   +1 more source

X‐Functionality–Driven Photocatalytic Hydrogen Evolution in 2D 4‐X‐PEA2SnI4 Perovskites

Advanced Functional Materials, EarlyView.
We report a water‐based synthesis of 2D 4‐X‐PEA2SnI4 perovskite microcrystals with prominent photocatalytic (PC) activity for H2 production. The synergy between organic functionalization and HI‐derived iodide scavenges holes suppress octahedral distortion, and favor electron accumulation, enabling a PC H2 evolution ∼20 µmol·g−1 and long‐term stability ...
Taeyeon Kim, Gayoung Seo, Seong Yeon Park, Juwon Jang, Yunho Ahn, Samiksha Mukesh Jain, Samrat Das Adhikari, Harumi Correa‐Leiva, Ignacio Utreras‐Asenjo, Oscar A. Douglas‐Gallardo, Carina Pareja‐Rivera, Kayoung Cho, Byeongsung Kim, Jhonatan Rodriguez‐Pereira, Eunseo Choi, JaeHong Park, Jin Ho Bang, Danilo H. Jara‐Quinteros, Sixto Giménez, Seog Joon Yoon, Andrés F. Gualdrón‐Reyes, Iván Mora‐Seró   +21 more
wiley   +1 more source

3D‐Printed Hygroscopic Polymer Networks for High‐Humidity Triboelectric Nanogenerators to Wirelessly Power Implantable Electronic Devices‐ A Conceptual Pathway

Advanced Functional Materials, EarlyView.
This work develops 3D‐printable tribopolymer networks that can enhance triboelectric performance under high humidity environments. Polar hydrophilic functional groups and incorporation of zwitterionic monomers promote bound‐water–dominated interfacial polarization thereby increasing electrical outputs.
Linguangze Zhuo, Jiawang Zeng, Qian Chen, Valentin A. Bobrin, Deepak Mishra, Anthony Chun Yin Yuen, Yixia Zhang, Cyrille Boyer, Jin Zhang   +8 more
wiley   +1 more source

Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A-G Family of Marine Natural Drugs. [PDF]

Mar Drugs, 2022
Flores-Holguín N, Ortega-Castro J, Frau J, Glossman-Mitnik D.   +3 more
europepmc   +1 more source

Unlocking Multi‐Valley Energy Pockets and Interface‐Induced Phonon Filtering in InSb Thermoelectrics by Reaction‐Driven Interface Engineering

Advanced Functional Materials, EarlyView.
InSb, a narrow‐bandgap semiconductor with high carrier mobility, is promising for thermoelectric energy conversion but suffers from high lattice thermal conductivity and strong bipolar conduction. Here, in situ interface engineering using Co2O3 nanoprecursors forms hierarchical CoSbx/In2O3/CoSb3 heterostructures that enhance phonon scattering and ...
Jiwu Xin, Xiao Yang, Xiao‐Lei Shi, Chengyun Xu, Xi Ling, Pengyu Zhang, Jinfeng Dong, Yong Du, Haisheng Chen, Ting Zhang, Zhi‐Gang Chen   +10 more
wiley   +1 more source