Results 151 to 160 of about 305,413 (295)

Interface control, DFT calculation

Test of different interfaces, comparison with DFT ...
openaire   +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

CO Adsorption on Pd Nanoparticles: Assignment of Experimental C-O Vibrational Frequencies by DFT Calculations. [PDF]

J Phys Chem C Nanomater Interfaces
Yudanov IV, Laletina SS, Neyman KM.
europepmc   +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

DFT calculations do not explain enantiospecific NMR responses in cross polarization. [PDF]

Nat Commun
Ketzel AF, Schattenberg CJ, Chevelkov V, Lange A, Sun H.   +4 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

Study of Calcitriol Interaction with the Vitamin D Receptor Using DFT and TD-DFT Calculations. [PDF]

J Phys Chem B
Miranda VR, Morgon NH.
europepmc   +1 more source

Hydrogen‐Bond–Driven Ion Retention in Electrolyte‐Gated Synaptic Transistors

Advanced Functional Materials, EarlyView.
Anion molecular design governs ion–polymer interactions in electrolyte‐gated synaptic transistors. Asymmetric anions induce hydrogen‐bond interactions that suppress ion back‐diffusion and stabilize doping, enabling enhanced nonvolatile synaptic properties.
Donghwa Lee, Hyoik Jang, Myeongjin An, Junho Sung, Chaeyeon Han, Eunho Lee   +5 more
wiley   +1 more source

DFT calculations and theory do not support enantiospecificity in NMR J-coupling constants. [PDF]

Nat Commun
Perras FA, Zwanziger JW, Rossini AJ.
europepmc   +1 more source