Results 151 to 160 of about 611,383 (325)

Influence of Heat Treatment on Microstructure and Mechanical Properties at Elevated Temperatures of Nonweldable Ni‐Based Alloy Printed by Fused Filament Fabrication

Advanced Engineering Materials, EarlyView.
The fused filament‐fabricated MAR‐M247 alloy without hot isostatic pressing shows the lowest porosity of 4%. Heat treatment at 1220 °C produces coarse precipitates and carbides. Specimens heat‐treated at 1220 °C exhibit higher tensile strength (683 MPa) and elongation (10%) at room temperature.
Haneen Daoud, Ying Zheng, Agata Kulig, Natalja Agarkov, Esma Mese, Wolfgang Hofmann, Peter Würtele, Uwe Glatzel   +7 more
wiley   +1 more source

Computational Chemistry Column: What is Computational Chemistry? A Tentative Answer

CHIMIA, 1992
J. Weber, H. Huber, H. P. Weber
doaj   +2 more sources

Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches. [PDF]

Front Chem, 2023
Ahmad I, Kuznetsov AE, Pirzada AS, Alsharif KF, Daglia M, Khan H.   +5 more
europepmc   +1 more source

Poly(1,4‐anthraquinone) as an Organic Electrode Material: Interplay of the Electronic and Structural Properties due to the Unusual Lone‐Pair‐π Conjugation

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
wiley   +1 more source

Exploring the Supramolecular Interactions and Thermal Stability of Dapsone:Bipyridine Cocrystals by Combining Computational Chemistry with Experimentation. [PDF]

Cryst Growth Des, 2023
Racher F, Petrick TL, Braun DE.
europepmc   +1 more source

Registering the Amica electronic structure code in the Extensible Computational Chemistry Environment [PDF]

, 2004
Robert J. Gdanitz, Gary D. Black, Carina Lansing, Bruce Palmer, Karen Schuchardt   +4 more
openalex   +1 more source

Removing Homocoupling Defects in Alkoxy/Alkyl‐PBTTT Enhances Polymer:Fullerene Co‐Crystal Formation and Stability

Advanced Functional Materials, EarlyView.
PBTTT‐OR‐R, a C14‐alkoxy/alkyl‐PBTTT polymer derivative, is of substantial interest for optoelectronics due to its specific fullerene intercalation behavior and enhanced charge‐transfer absorption. Comparing this polymer with (S) and without (O) homocoupling defects reveals that PBTTT‐OR‐R(O) forms stable co‐crystals with PC61BM, while PBTTT‐OR‐R(S ...
Zhen Liu, Jochen Vanderspikken, Paola Mantegazza, Stefania Moro, Mouna Hamid, Sigurd Mertens, Niko Van den Brande, Laurence Lutsen, Vincent Lemaur, David Beljonne, Giovanni Costantini, Koen Vandewal, Bruno Van Mele, Wouter Maes, Bart Goderis   +14 more
wiley   +1 more source

Exploring the Cocrystal Landscape of Posaconazole by Combining High-Throughput Screening Experimentation with Computational Chemistry. [PDF]

Cryst Growth Des, 2023
Guidetti M, Hilfiker R, Kuentz M, Bauer-Brandl A, Blatter F.   +4 more
europepmc   +1 more source

Progresses Towards the Advanced Computational Chemistry of Increasingly Complex Systems

, 2000
Jacques Weber
openalex   +2 more sources

Computational Chemistry Using the PC, 3rd Edition (Donald W. Rogers) [PDF]

, 2004
Andrew J. Pounds
openalex   +1 more source