Ab-initio-Berechnung von Molekülen. II / Ab-initio-Calculation of Molecules. II.
Zeitschrift für Naturforschung A, 1972 Abstract By means of the FSGO-method calculations of the molecules CH3NH2 and CH3OH have been performed. A recent method, proposed by Lim and Whitehead in 1967, which is very similar to the FSGO-method, has been applied to CO respectively CH3NH2 .
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Powder‐to‐Film Conversion of Nickel Single‐Atom Catalysts into Binder‐Free and Resistant Electrodes
Advanced Materials Interfaces, EarlyView.A reproducible strategy is reported for fabricating standalone thin‐film electrodes composed of CNx‐supported Ni single‐atom catalysts. The resulting binder‐free electrodes exhibit robust stability, enhanced charge transfer, and superior electrochemical performance, offering scalable opportunities for applications in electrochemistry. ABSTRACT Although
Milla Vigliengo +8 more
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Minimal parameter implicit solvent model for ab initio electronic-structure calculations [PDF]
, 2011 Jacek Dziedzic +4 more
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Wafer‐Scale Single‐Crystal Boron Nitride: Synthesis and Integration in 2D Electronics
Advanced Materials Interfaces, EarlyView.This Review highlights recent breakthroughs in wafer‐scale hBN synthesis and its integration into next‐generation 2D electronics. We analyze growth kinetics, epitaxial strategies, and stacking‐sequence control while correlating material quality with device performance.
Jaewon Wang, Soon‐Yong Kwon
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Ab initio model potential embedded cluster calculations including lattice relaxation and polarization: Local distortions on Mn2+-doped CaF2 [PDF]
, 1995 J. Pascual, Luis Seijo
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BaTiO3‐Based Materials for Electrocatalytic Water Splitting
Advanced Materials Interfaces, EarlyView.This review provides a comprehensive and in‐depth exploration of the fundamental aspects and advantages behind the rising interest in BaTiO3‐based materials as electrocatalysts for the hydrogen evolution reaction and the oxygen evolution reaction, focusing on their unique ferroelectric features, electronic configurations, and surface chemistry ...
Binod Raj KC, Bishnu Prasad Bastakoti
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Ab-initio calculations of electronic, transport, and structural properties of boron phosphide [PDF]
, 2014 John I. Ejembi +5 more
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Efficient autonomous material search method combining ab initio calculations, autoencoder, and multi-objective Bayesian optimization [PDF]
, 2022 Yuma Iwasaki +4 more
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Advanced Materials Technologies, EarlyView.Flexible Chitosan‐glycerol sensor integrated with porous laser‐induced graphene (LIG) electrodes enable room‐temperature chemiresistive detection of ammonia (NH3) and proof‐of‐concept detection of fish spoilage. ABSTRACT We report a metal‐free sensor platform combining laser induced graphene (LIG) electrodes with drop‐deposited, glycerol‐plasticized ...
Mintesinot Tamiru Mengistu +9 more
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