Results 151 to 160 of about 638,897 (327)
Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. [PDF]
Angew Chem Int Ed Engl, 2022 Bursch M, Mewes JM, Hansen A, Grimme S.
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Computational Quantum Chemistry Experiments via the Web [PDF]
, 2003 Brian F. Yates, Brian J. Duke
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Deformation Behavior of Optical Ceramic Nanomultilayers: The Role of Aperiodicity
Advanced Engineering Materials, EarlyView.Ceramic nanomultilayers demonstrate optical and mechanical behavior tunability through aperiodicity. Within the studied systems, optically optimized coatings exhibit an average ultraviolet, visible, and near‐infrared spectral transmittance above 90%.
Danielle E. White +5 more
wiley +1 more source
The Mechanism of Biochemical NO-Sensing: Insights from Computational Chemistry. [PDF]
Chemistry, 2022 Rozza AM +4 more
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Advanced Engineering Materials, EarlyView.By combining porous, solid, and carbon fiber‐reinforced thermoplastic polyurethane within a single 3D printed honeycomb structure, this current work achieved precise control over spatial stiffness while ensuring strong interlayer adhesion. The findings demonstrate enhanced energy absorption and densification strain, outperforming traditional uniform ...
Savvas Koltsakidis +2 more
wiley +1 more source
Computational Chemistry Column: What is Computational Chemistry? A Tentative Answer
CHIMIA, 1992 J. Weber, H. Huber, H. P. Weber
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Tetra-tert-butyl-s-indacene is a Bond-Localized C2h Structure and a Challenge for Computational Chemistry. [PDF]
Angew Chem Int Ed Engl, 2023 Karas LJ +5 more
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Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.In this study, the unique role of the unusual lone‐pair‐π conjugation mechanism in poly(1,4‐anthraquinone) (P14AQ) is explored as an organic electrode material. Unlike traditional π‐π interactions, P14AQ's conjugation involves lone pairs of oxygen atoms interacting with the π cloud of adjacent units, enabling stable charge transport even with minimal π‐
Xiaotong Zhang, Piotr de Silva
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Registering the Amica electronic structure code in the Extensible Computational Chemistry Environment [PDF]
, 2004 Robert J. Gdanitz +4 more
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