Results 171 to 180 of about 9,965 (254)

Thermodynamic and Atomistic Insights into Lignin Solubility from Experimentally Validated Molecular Dynamics Simulations. [PDF]

Biomacromolecules
Hackenstrass K, Solihat NN, Nousiainen P, Österberg M, Florisson S, Wohlert J, Wohlert M.   +6 more
europepmc   +1 more source

Thermodynamic Limits to Molecular Doping in Conjugated Polymers: A Perspective on Phase Behavior and Miscibility

Advanced Materials, EarlyView.
Molecular doping of conjugated polymers is fundamentally constrained by thermodynamic phase behavior. This Perspective reframes doping efficiency and stability in terms of miscibility limits, binodals, and solvus boundaries, highlighting the role of effective interaction parameters and charge transfer.
Somayeh Kashani, Justin Neu, Sung‐Joo Kwon, Runqio Song, Zixuan Chen, Tajah Trapier, Paschalis Gkoupidenis, David Ginger, Wei You, Jasper J. Michels, Harald Ade   +10 more
wiley   +1 more source

Turning Unpredictable Biomolecule Adsorption to Controlled Corona Formation: Focus on Carbon Nanomaterials

Advanced Materials, EarlyView.
Controlling the protein corona formation onto carbon nanomaterials (CNMs) enhances their functionalities as platforms for cancer theranostics. Here, we reviewed the effects of the intrinsic and acquired properties of CNMs on protein corona formation, the consequent biological and toxicological outcomes, and the strategies to reshape corona formation ...
Yajuan Zou, Yalei Hu, Jie Yu, Naoki Komatsu, Yuta Nishina, Alberto Bianco   +5 more
wiley   +1 more source

Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection. [PDF]

J Chem Theory Comput
Wingbermühle S, Biswas AD, Bonanni D, Shugaeva T, Gadioli D, Beránek J, Frumenzio G, Querciagrossa L, Piserchia A, Accordi G, Lunghini F, Talarico C, Emerson A, Martinovič J, Rosario Beccari A, Palermo G, Lindahl E.   +16 more
europepmc   +1 more source

Clustomesogen Showing Sub‐Zero Liquid Crystal Properties: Supramolecular Assembly Between Cs2[Mo6Ii8(OCOC2F5)6] and Hexaethylenoxide Containing Mesogenic Dimers

Advanced Materials, EarlyView.
Associating a red‐NIR phosphorescent octahedral hexanuclear molybdenum cluster compound with hexaethyleneoxide chains bearing mesogenic units on both ends leads to an emissive hybrid liquid crystal showing mesomorphism on a very unusual temperature range down to −25°C.
Killiann Heinz, Jeanne Rebours, Zoulikha Zerrouqi, Noée Dumait, Maria Amela‐Cortes, Nikolai Scheuring, Sara Simonovska, Sebastian Marino, Max Ebert, Stéphane Cordier, Sabine Laschat, Yann Molard   +11 more
wiley   +1 more source

Thermodynamics of Protonation and Prototropic Equilibria in Simple <i>para</i>- and Di-<i>meta</i>-Substituted Phenols. [PDF]

ACS Omega
Kováčová A, Michalík M, Hartmann H, Lukeš V.   +3 more
europepmc   +1 more source

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

Electrolyte coordination environments in wide-temperature aqueous metal batteries: mechanisms and design strategies. [PDF]

Chem Sci
Zhang J, Liu T, Dong X, Chen Z, Tang B, Bu F, Li H, Zhou Z, Chao D, Zhao R.   +9 more
europepmc   +1 more source

Path‐Decoupled Cation‐Eutaxy III–V van der Waals Memristive Semiconductors for Mitigating the Neuromorphic Accuracy‐Energy Trade‐off

Advanced Materials, EarlyView.
Path‐decoupled III–V van der Waals memtransistors spatially separate ionic and electronic transport to overcome the conventional trade‐off between accuracy and energy in neuromorphic hardware. Mobile K+ ions in the vdW gaps set a wide conductance window, Gmax/Gmin, while gate‐tunable hole conduction lowers programming energy, enabling reliable ...
Jihong Bae, Ji Hoon Han, Taeyoung Kim, Jongbum Won, Seokmin Park, Gyu Won Kim, Sungsoon Kim, Hong Choi, Taehoon Kim, Hong‐Sub Lee, Jae‐Hyun Lee, Young Jin Choi, Jinwoo Cheon, Wooyoung Shim   +13 more
wiley   +1 more source

Solvation Energetic Costs of Cognate Binding Site Formation. [PDF]

J Chem Inf Model
Ji Y, Molino V, Ramsey S, Kurtzman T.
europepmc   +1 more source