Results 151 to 160 of about 320,805 (264)

Deciphering the molecular network of Trichostatin A in regulating Alzheimer's disease screening of core genes and mechanistic investigation based on multidimensional bioinformatics and molecular simulation. [PDF]

PLoS One
Ou C, Chen B, Deng J, Long H.
europepmc   +1 more source

Exciton Binding Energy of Phosphorescent Emitter Molecules in Organic Light‐Emitting Diodes

Advanced Functional Materials, EarlyView.
Energy level alignment is key to efficient OLED design, yet determining LUMO energies remains challenging. A methodology based on field‐induced dissociation and kinetic Monte Carlo simulations is presented to extract LUMO energies of iridium‐based phosphorescent emitters from their exciton binding energy.
Hiroki Tomita, Lucas R. L. Norg, Patrick Diederen, Clint van Hoesel, Christ H. L. Weijtens, Peter A. Bobbert, Reinder Coehoorn   +6 more
wiley   +1 more source

Unveiling a New 2D Semiconductor: Biphenylene-Based InN

ACS Omega
José A. S. Laranjeira, Nicolas Martins, Pablo A. Denis, Julio Sambrano   +3 more
doaj   +1 more source

Molecular Simulation of Hydrogen Systems: From Properties and Methods to Applications and Future Directions. [PDF]

Chem Rev
Rahbari A, Chakrapani TH, Shuang F, Krokidas P, Habibi P, Lagerweij VJ, Ramdin M, Vlugt TJH, Hajibeygi H, Dey P, Tsimpanogiannis IN, Moultos OA.   +11 more
europepmc   +1 more source

Ultrasensitive Anti‐Stokes Luminescence Thermometry in Transition Metal Dichalcogenide Monolayers

Advanced Functional Materials, EarlyView.
We demonstrate a highly sensitive nanothermometer using anti‐Stokes photoluminescence, also known as photoluminescence upconversion (UPL), in monolayer tungsten disulfide. A strong resonantly enhanced UPL is observed, confirming the central role of optical phonons in the PL upconversion mechanism.
Sharada Nagarkar, Fahrettin Sarcan, Elanur Hut, Emiliano R. Martins, Stuart A. Cavill, Thomas F. Krauss, Yue Wang   +6 more
wiley   +1 more source

Reprocessable carbon fiber composites <i>via</i> disulfide-exchange epoxy vitrimers: experimental and molecular simulation insights. [PDF]

RSC Adv
Sharma H, Kaushik N, Liu S, Anand R, Sahoo NG, Yun GJ, Rana S.   +6 more
europepmc   +1 more source

Graded‐Interface Dual‐Environment Hydrogel‐Polymer Electrolyte for Stabilized Anode and Sustained Cathode Kinetics in Aqueous Zinc‐Ion Batteries

Advanced Functional Materials, EarlyView.
A graded‐interface hydrogel‐polymer electrolyte decouples water activity to simultaneously stabilize the Zn anode and sustain cathode kinetics. The flexible design supports dendrite‐free cycling over 1600 h, high capacity in both MnO2 and V2O5 full cells, and stable pouch‐cell performance under bending, resolving the fundamental water conflict in ...
Shuyun Wang, Shengmei Chen, Xinyu Wang, Haipeng Wang, Jinsong Zhou, Ka Kiu Keith Cheung, Yiran Ying, Longtao Ma, Juan Antonio Zapien   +8 more
wiley   +1 more source

Special Issue "Molecular Simulation and Modeling". [PDF]

Int J Mol Sci
Borówko M.
europepmc   +1 more source

Resolving the Cu(bdc) Conundrum: Identifying Non‐Porous Packing of Prototypical Coordination‐Network Thin Films Combining Advanced Diffraction Techniques and Computational Modelling

Advanced Functional Materials, EarlyView.
Solution‐processed Cu(bdc) forms prototypical MOF thin films for which a multitude of not fully satisfactory structural models have been suggested. Combining rotating grazing‐incidence diffraction and X‐ray reflectivity on two complementary samples with density‐functional theory, we first discard the previously suggested models and then identify a non ...
Narges Taghizade, Mario Fratschko, Robbin Steentjes, Mercedes Linares‐Moreau, Paolo Falcaro, Christof Wöll, Roland Resel, Egbert Zojer   +7 more
wiley   +1 more source

Molecular simulation-based 3D structural construction of olfactory receptor with agonist binding. [PDF]

J Comput Aided Mol Des
Hirao T, Ihara Y, Ijichi C, Kudo G, Yoshino R, Hirokawa T.   +5 more
europepmc   +1 more source