Results 71 to 80 of about 1,445,170 (202)

E3STO: Orbital Inspired SE(3)-Equivariant Molecular Representation for Electron Density Prediction [PDF]

arXiv
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling of density functional theory (DFT) calculations is prohibitively expensive.
arxiv  

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

A Molecular Electron Density Theory Study of the Domino Reaction of N-Phenyl Iminoboranes with Benzaldehyde Yielding Fused Bicyclic Compounds. [PDF]

Molecules, 2023
Domingo LR, Aurell MJ, Ríos-Gutiérrez M.   +2 more
europepmc   +1 more source

Using Light-Switching Molecules to Modulate Charge Mobility in a Quantum Dot Array

, 2014
We have studied the electron hopping in a two-CdSe quantum dot system linked by an azobenzene-derived light-switching molecule. This system can be considered as a prototype of a QD supercrystal.
Cheng, Hai-Ping, Chu, Iek-Heng, Trinastic, Jonathan, Wang, Lin-Wang   +3 more
core   +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

Unveiling the Ionic Diels-Alder Reactions within the Molecular Electron Density Theory. [PDF]

Molecules, 2021
Domingo LR, Ríos-Gutiérrez M, Aurell MJ.   +2 more
europepmc   +1 more source

Facile Synthesis of CuxS Electrocatalysts for CO2 Conversion into Formate and Study of Relations Between Cu and S with the Selectivity

Advanced Functional Materials, EarlyView.
Copper sulfide based electrocatalysts for CO2 conversion are selective for production of formate as major product. Transformations under electrochemical conditions result in significant sulfur loss, and this study examines the nature of how persistent, residual sulfur (observed as surface SO42– species and S dissolved in the electrolyte) can sustain ...
Sasho Stojkovikj, Gumaa A. El‐Nagar, Siddharth Gupta, Metodija Najdoski, Violeta Koleva, Theocharis Tzanoudakis, Frederik Firschke, Peter Bogdanoff, Matthew T. Mayer   +8 more
wiley   +1 more source

Orbital-Free Density-Functional Theory Simulations of Displacement Cascade in Aluminum [PDF]

arXiv, 2017
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF DFT and classical molecular dynamics (MD) and the comparison reveals the role of charge bridge.
arxiv  

A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of an Azomethine Ylide with an Electrophilic Ethylene Linked to Triazole and Ferrocene Units. [PDF]

Molecules, 2022
Domingo LR, Ríos-Gutiérrez M, Barakat A.   +2 more
europepmc   +1 more source

Joule‐Assisted Nanotherapeutic Urethral Stent (JANUS) for Spatiotemporal Theragenerative Treatment of Urethral Strictures

Advanced Functional Materials, EarlyView.
Joule‐assisted nanotherapeutic urethral stent harnesses a smart, biodegradable magnesium stent to orchestrate spatiotemporal theragenerative therapy for urethral strictures. Magnetically induced Joule heating enables on‐demand drug release and bacterial ablation, while simultaneously guiding urothelial regeneration.
Yuhyun Na, Yubeen Park, Hyun Lee, Song Hee Kim, Seojoon Bang, Hyeong Seok Kang, Chan Ho Moon, Ju Yeong Gwon, Jong Hwa Seo, Min‐Ho Kang, Soo‐Hong Lee, Gi Doo Cha, Wooram Park, Heemin Kang, Jung‐Hoon Park, Hyun‐Do Jung   +15 more
wiley   +1 more source