Results 151 to 160 of about 49,790 (296)
Convergence and Properties of Intrinsic Bond Orbitals in Solids. [PDF]
J Chem Theory ComputWöckinger B, Rumpf A, Schäfer T.
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Semiconducting THO‐C3N Monolayers for Ultrahigh Anisotropic Carrier Mobility
Advanced Science, EarlyView.A precise site‐specific N‐doping strategy that drives a secondary electronic transition in net W is proposed, enabling the electronic properties transition from metal to Dirac semimetal and ultimately to semiconductor. The obtained THO‐C3N‐2 and THO‐C3N‐3 semiconductors exhibit high carrier mobilities and pronounced mobility anisotropy, with THO‐C3N‐2 ...
Rui Tan +7 more
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Differences and similarities in the chemical bonding of intermetallic phases in the Ca-Al-Pt system. [PDF]
Chem SciMüller PC +4 more
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Computation‐Guided Dual‐Site Electrocatalysts for Record‐Performance Nitrite‐to‐Ammonia Conversion
Advanced Science, EarlyView.Designing Cu doped ZnO catalysts for NO2RR via first principles calculation and boosting electrocatalytic nitrite reduction through Cu‐ZnO synergistic deoxygenation, hydrogenation, and NH3 desorption. Cu doping elevates the d‐band center of Zn, strengthening *NO2 binding and deoxygenation, while ZnO sites regulate water adsorption and dissociation ...
Hui Zhang +15 more
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Intergenerational Transmission of Valence Bias Is Moderated by Attachment. [PDF]
Dev SciHumphries A +5 more
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Advanced Science, EarlyView.The meticulously phase‐engineered non‐degenerate sliding ferroelectricities in monolayer In2S2Se, along with their tunable impacts on photovoltaic performances, introduce innovative perspectives for the future design and optimization of 2D advanced photovoltaic devices.
Yixuan Li +9 more
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Chemical Bonding from the Perspective of <i>In Situ</i> Orbital Correlation. [PDF]
J Phys Chem LettLin X, Mo Y.
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