Results 301 to 310 of about 2,072,080 (375)

Density functional theory insight into the role of Al and V in Ti-6Al-4V dental implants: structural, electronic, and mechanical properties. [PDF]

BMC Oral Health
Yang Y, Wang JN, Hu LX, Qasim, Liu XC, Xu W.   +5 more
europepmc   +1 more source

Sustainable Synthesis of Bio‐Based Magnetic and Conductive Wood for Electromagnetic Interference Shielding Applications

Advanced Engineering Materials, EarlyView.
A wood‐based magnetic and conductive material called Magwood (MW), capable of blocking almost 99.99% of electromagnetic waves (in the X‐band frequency range), is synthesized using a simple, solvent‐free process. MW is lightweight, resists water, and is flame‐retardant, making it a promising alternative for shielding electronics. The rapid proliferation
Akash Madhav Gondaliya, Majed Amini, Mohammad Arjmand, Earl Johan Foster   +3 more
wiley   +1 more source

On the Meaning of De-Excitations in Time-Dependent Density Functional Theory Computations. [PDF]

J Comput Chem
Plasser F.
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

Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations. [PDF]

Int J Mol Sci
Guan H, Sun H, Zhao X.
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

Interfacial Bonding Mechanism of Ethyl Cyanoacrylate Adhesive on Diverse Inorganic Surfaces: A Density Functional Theory Study. [PDF]

Langmuir
Kubo K, Sumiya Y.
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

Machine learning-based virtual screening and density functional theory characterisation of natural inhibitors targeting mutant PBP2x in Streptococcus pneumoniae. [PDF]

Sci Rep
Panickar A, Manoharan A, Ramaiah S.
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