Results 141 to 150 of about 1,493,686 (274)
ComputationKapakahines A–G are natural products isolated from the marine sponge Carteriospongia sp., characterized by complex molecular architectures composed of fused rings and diverse functional groups.
Norma Flores-Holguín +2 more
doaj +1 more source
, 2009 Structure-activity relationships of 46 P450 2A6 inhibitors were analyzed using the 3D-QSAR methodology. The analysis was carried out to confront the use of traditional steric and electrostatic fields with that of a number of fields reflecting conceptual ...
Bultinck, Patrick +3 more
core +1 more source
Barrier‐Assisted Plasma Doping for Spatially Selective Resistance Engineering in MoS2 Transistors
Advanced Materials, EarlyView.Barrier‐assisted NH3 plasma doping enables damage‐free, spatially selective carrier modulation in monolayer MoS2 transistors. An ultrathin pV3D3/Al2O3 protective‐dielectric stack acts as a chemical filter that allows NHx radicals to reach the MoS2 surface while blocking plasma damage. This process achieves a high electron concentration of 4.3 × 1013 cm−
Inseong Lee +15 more
wiley +1 more source
Semantic Roomobjects for Conceptual Design Support
, 2005 The conceptual design at the beginning of the building construction process is essential for the success of a building project. Even if some CAD tools allow elaborating conceptual sketches, they rather focus on the shape of the building elements and not ...
K. Bodo +3 more
core +1 more source
Advanced Materials, EarlyView.Gold‐stabilized copper suppresses hydroxide‐driven deactivation during anodic hydrogen evolution from furfural. Pairing this low‐potential anode with CO‐to‐ethylene electroreduction enables sub‐1 V operation at 400 mA cm−2, high single‐pass CO conversion, and co‐production of ethylene, furoic acid, and a separate hydrogen stream.
Sungjin Park +18 more
wiley +1 more source
Potential use of some metal clusters as hydrogen storage materials-a conceptual DFT approach
, 2010 Structure, stability and reactivity of several metal clusters with or without hydrogen doping were studied using standard ab initio and density functional theory (DFT) calculations.
Arindam Chakraborty +5 more
core +1 more source
Advanced Materials, EarlyView.The transition from cryogenic distillation to polymeric sorbents for light hydrocarbon purification is crucial for energy and environmental sustainability. The polymeric sorbents are engineered to separate gas mixtures based on their specific properties.
Kelechi Festus +9 more
wiley +1 more source
Exploring chemical reactivity through a combined conceptual DFT and ELF topology approach
Journal of Molecular ModelingIn a proof-of-concept study, we explore how a combined approach using the topology of the electron localization function (ELF) and the condensed dual descriptor (DD) function can guide the optimal orientation between reactants and mimic the potential energy surfaces of molecular systems at the beginning of the chemical pathway.
Courbière, Bastien, Pilmé, Julien
openaire +3 more sources
Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation. [PDF]
Molecules, 2021 Uppar V +21 more
europepmc +1 more source
Advanced Materials, EarlyView.We show that sol‐gel‐fractured indium–magnesium oxide combines deep‐ultraviolet responsivity, high carrier mobility, and an excellent memory dynamic range. This unique materials platform enables deep‐ultraviolet long‐afterglow light‐emitting devices with multifunctional integration.
Zhongshi Ju +9 more
wiley +1 more source