Results 191 to 200 of about 4,399,350 (329)

Physiologically-based pharmacokinetic modeling and simulation for initial dose optimization of levetiracetam in pediatrics. [PDF]

Front Pharmacol
Macente J, Hernandes Bonan R, Caleffi-Marchesini ER, Leira Pereira LR, De Freitas Lima P, Annaert P, Allegaert K, Diniz A.   +7 more
europepmc   +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

Advanced mathematical modeling and simulation of high altitude balloons for precision stratospheric data collection. [PDF]

Sci Rep
Slimene MB, Khlifi MA, Tlili I.
europepmc   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Mathematical modeling and simulation of tumor-induced angiogenesis in retinal hemangioblastoma. [PDF]

PLoS Comput Biol
Pradelli F, Minervini G, Venkatesh P, Azad S, Gomez H, Tosatto SCE.   +5 more
europepmc   +1 more source

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source

Computational fluid dynamics modeling and simulation of nanoparticle-tumor interaction: Systematic literature review. [PDF]

Comput Struct Biotechnol J
Mmereke KM, Oladipo AO, Masebe T, Nemavhola FJ, Pandelani T.   +4 more
europepmc   +1 more source

Enhancing Optoelectronic Properties in Phthalocyanine‐Based SURMOFs: Synthesis of ABAB Linkers by Avoiding Statistical Condensation with Tailored Building Blocks

Advanced Functional Materials, EarlyView.
A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer, Mareen Stahlberger, Xiaojing Liu, Yi Luo, Niklas E. Häußermann, Puja Singhvi, Yidong Liu, Olaf Fuhr, Martin Nieger, Lars Heinke, Thomas Heine, Christof Wöll, Stefan Bräse   +12 more
wiley   +1 more source

Rescuing Verubecestat: An Integrative Molecular Modeling and Simulation Approach for Designing Next-Generation BACE1 Inhibitors. [PDF]

Int J Mol Sci
Dermawan D, Alotaiq N.
europepmc   +1 more source

CHARMM‐GUI 10 years for biomolecular modeling and simulation

Journal of Computational Chemistry, 2017
Sunhwan Jo, Xi Cheng, Jumin Lee, Seonghoon Kim, Sang-Jun Park, Dhilon S. Patel, Andrew H. Beaven, Kyu Il Lee, H. Rui, Soohyung Park, Hui-Sun Lee, B. Roux, Alexander D. MacKerell, Jeffrey B. Klauda, Yifei Qi, W. Im   +15 more
semanticscholar   +1 more source