Results 111 to 120 of about 458,655 (311)

Participation of Phosphorylated Analogues of Nitroethene in Diels–Alder Reactions with Anthracene: A Molecular Electron Density Theory Study and Mechanistic Aspect [PDF]

, 2020
Agnieszka Kącka‐Zych
openalex   +1 more source

Nucleophilicity/Electrophilicity Excess in Analyzing Molecular Electronics

, 2005
Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is studied in terms of density functional theory based global and local reactivity descriptors.
Chattaraj, P. K., Roy, D. R., Subramanian, V.   +2 more
core  

Electronic Flux Density Maps Reveal Unique Current Patterns in a Single-Molecule-Graphene-Nanoribbon Junction

, 2018
To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance.
Pohl, Vincent, Steinkasserer, Lukas Eugen Marsoner, Tremblay, Jean Christophe   +2 more
core   +2 more sources

Unlocking the Power of Quercetin‐Encapsulated Mesoporous Bioactive Glass Nanoparticles: A Multifunctional Approach to Bone Regeneration

Advanced Engineering Materials, EarlyView.
Mesoporous bioactive glass nanoparticles (MBGNs) are investigated for bone regeneration given their remarkable structural and functional properties. MBGNs are functionalized with Mn and Cu and incorporated with quercetin, a natural flavonoid exhibiting antioxidant, anti‐inflammatory, and antimicrobial properties.
Giovanni Lo Bello, Qaisar Nawaz, Pier Francesco Ferrari, Laura Pastorino, Roberto Raiteri, Aldo R. Boccaccini   +5 more
wiley   +1 more source

Trace Nickel Activated Biphasic Core‐CuOii/Shell‐CuOi Secondary Microspheres Enable Room Temperature Parts‐Per‐Trillion‐Level NO2 Detection

Advanced Engineering Materials, EarlyView.
An idea of designing novel sensors is proposed by creating appropriate Schottky barriers and vacancies between isomorphous Core‐CuOii/ Shell‐CuOi secondary microspheres and enhancing catalytic and spill‐over effects, and electronegativity via spontaneous biphasic separation, self‐assembly, and trace‐Ni‐doping.
Bala Ismail Adamu, Peipei Chen, Shafia Mukhtar Ibrahim, Mukhtar Lawan Adam, Attia Falak, Mokhotjwa Simon Dhlamini, Hanfu Wang, Lingxiang Jiang, Weiguo Chu   +8 more
wiley   +1 more source

Radical scavenging activity of some natural tropolones by density functional theory

Bulletin of the Chemical Society of Ethiopia, 2017
The ground state neutral geometries of some natural tropolones, i.e. stipitatonic acid (AF1), stipitalide (AF2), stipitaldehydic acid (AF3) and methyl stipitate (AF4) have been optimized by using Density Functional Theory (DFT) at B3LYP/6-31G*, B3LYP/6 ...
A. G. Al-Sehemi, A. Irfan, A. al Fahad, M. Alfaifi   +3 more
doaj   +1 more source

Diastereoselective Green Synthesis of Pyrrolo[1,2-a]quinolines via [3+2] Cycloaddition Reaction: Insights from Molecular Electron Density Theory [PDF]

, 2023
Haydar Mohammad‐Salim, Asmita Mondal, Jesus Vicente de Julián‐Ortiz, Nivedita Acharjee   +3 more
openalex   +1 more source

Hole Localization in Molecular Crystals From Hybrid Density Functional Theory

, 2011
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate the many ...
Barbara, Paul F., Leung, Kevin, Sai, Na
core   +1 more source

Bimetallic (NiFe) and Trimetallic (NiFeCr) Nanoalloys from Metal Oxides Using a Microwave Hydrogen Plasma

Advanced Engineering Materials, EarlyView.
Bimetallic (NiFe) and trimetallic (NiFeCr) nanoalloys (NAs) are synthesized using corresponding oxide mixtures using microwave hydrogen plasma within a few milliseconds. The process simultaneously 1) reduces metal oxides to metals; 2) downsizes the particles from micrometers to nanometers; and 3) blends the metals to form NAs.
Sachin Kumar, Mohammad Kazemi, Zichang Xiong, Thomas Cameron, Julian Held, Uwe Kortshagen   +5 more
wiley   +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