Results 141 to 150 of about 527,698 (329)

Estudio DFT del efecto en la energía superficial de sobrecapas metálicas en semiconductores

, 1969
Jéssica Cuesta, Leonardo Basile, Silvia González   +2 more
openalex   +2 more sources

Charge density analysis in semiconducting charge transfer complexes: a comparison between experiment and DFT calculations [PDF]

, 2000
Claudine Katan, Philippe Rabiller, L. Toupet, M. Souhassou, N. K. Hansen, Claude Lecomte   +5 more
openalex   +1 more source

Atomic Size Misfit for Electrocatalytic Small Molecule Activation

Advanced Functional Materials, EarlyView.
This review explores the application and mechanisms of atomic size misfit in catalysis for small molecule activation, focusing on how structural defects and electronic properties can effectively lower the energy barriers of chemical bonds in molecules like H2O, CO2, and N2.
Ping Hong, Changfan Xu, Huaping Zhao, Yong Lei   +3 more
wiley   +1 more source

DFT calculations on KTiOPO₄(KTP) used in nonlinear optics [PDF]

, 2000
Karlheinz Schwarz, Peter Blaha, Patrice Delarue, Claude Lecomte, V. Jennings, P. A. Thomas   +5 more
openalex   +1 more source

Copper‐based Materials for Photo and Electrocatalytic Process: Advancing Renewable Energy and Environmental Applications

Advanced Functional Materials, EarlyView.
Cu‐based catalysts as a cornerstone in advancing sustainable energy technologies are fully reviewed in this manuscript, highlighting their potential in photo‐ and electrocatalysis. It includes metallic copper, copper oxides, copper sulfides, copper halide perovskites, copper‐based metal–organic frameworks (MOFs), and covalent organic frameworks (COFs),
Jéssica C. de Almeida, Yanjie Wang, Thais A. Rodrigues, Paulo H. H. Nunes, Vagner R. de Mendonça, Paulo H. E. Falsetti, Leticia V. Savazi, Tao He, Alexandra V. Bardakova, Aida V. Rudakova, Jie Tian, Alexei V. Emeline, Osmando F. Lopes, Antonio Otavio T. Patrocínio, Jia Hong Pan, Caue Ribeiro, Detlef W. Bahnemann   +16 more
wiley   +1 more source

GIAO‐HF/DFT calculation of 13C and 15N chemical shifts for studying tautomerism and intramolecular hydrogen bonding in 2,3‐disubstituted quinoxalines [PDF]

, 2000
E. Kleinpeter, L. Hilfert, A. Koch
openalex   +1 more source

Rational Fine‐Tuning of MOF Pore Metrics: Enhanced SO2 Capture and Sensing with Optimal Multi‐Site Interactions

Advanced Functional Materials, EarlyView.
A pore tuning strategy to amplify the multi‐site MOF‐SO2 interactions is proposed to achieve an enhanced trace SO2 capture and chemiresistive sensing in highly stable isostructural DMOFs by annelating benzene rings. This work provides a facile strategy to achieve tailor‐made stable MOF materials for specific multifunctional applications.
Shanghua Xing, Abdulrahman Mohabbat, István Boldog, Jens Möllmer, Marcus Lange, Yulyan Haiduk, Tobias Heinen, Vladimir Pankov, Oliver Weingart, Christoph Janiak   +9 more
wiley   +1 more source

The Discrete Fourier Transform (DFT) in Behavioural Analysis

, 1994
T. G. Forrest, Robert B. Suter
openalex   +1 more source

Computer simulation of defibrillation threshold (DFT) for pre-cordial electrodes replacing the RV electrode [PDF]

, 2001
K.F.A.A. Smits, Marek Malík
openalex   +1 more source

Tailoring the Microstructure of B‐Cation Octahedra in Halide Double Perovskites for Efficient Selective CO2‐to‐CO Photoreduction

Advanced Functional Materials, EarlyView.
The thermodynamic obstacle of CO2‐to‐CO conversion over metal halide perovskite photocatalysts is addressed by modulating the local electronic structure. A 13‐fold improvement in selective CO2 photoreduction to CO is achieved, with ≈100% selectivity.
Chunhua Wang, Wenjing Shen, Zhirun Xie, Yannan Wang, Yang Ding, Ning Han, Michael K.H. Leung, Biao Liu, Zhi Zhu, Yun Hau Ng   +9 more
wiley   +1 more source