Results 181 to 190 of about 3,910,302 (248)

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

Modeling Xanthophyll Excited States via Cost-Effective Quantum Chemistry methods and Property-Based Diabatization. [PDF]

J Chem Theory Comput
Arcidiacono A, Martini V, Cupellini L, Pedraza-González L.   +3 more
europepmc   +1 more source

Neuromorphic Electronics for Intelligence Everywhere: Emerging Devices, Flexible Platforms, and Scalable System Architectures

Advanced Materials, EarlyView.
The perspective presents an integrated view of neuromorphic technologies, from device physics to real‐time applicability, while highlighting the necessity of full‐stack co‐optimization. By outlining practical hardware‐level strategies to exploit device behavior and mitigate non‐idealities, it shows pathways for building efficient, scalable, and ...
Kapil Bhardwaj, Roshni Satheesh Babu, Yuxin Xia, Eva Bestelink, Radu Sporea, Nikos Hastas, Ioannis Zeimpekis, Dimitra G. Georgiadou, Sayani Majumdar   +8 more
wiley   +1 more source

Quantum Chemistry-Driven Molecular Inverse Design of Stable Isomers with Data-Free Reinforcement Learning. [PDF]

J Chem Theory Comput
Calcagno F, Serfilippi L, Franceschelli G, Garavelli M, Musolesi M, Rivalta I.   +5 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

Benchmarking Foundation Potentials against Quantum Chemistry Methods for Predicting Molecular Redox Potentials. [PDF]

Precis Chem
Chen Y, Cheng L, Jing Y, Zhong P.
europepmc   +1 more source

Developments in fragment-based quantum chemistry: Flattening the curve

The work in this dissertation focuses on the development of novel theoretical models and methods in ab initio fragment-based quantum chemistry. Chapter 2 describes the derivation and application of a mathematically rigorous approach for treating inter ...
Westheimer, Bryce Matthew
core  

When Poor Exciton Dissociation Limits Photocurrents in Organic Solar Cells: Why Low Offset Non‐Fullerene Acceptor Blends Can't Be Efficient

Advanced Materials, EarlyView.
The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
wiley   +1 more source

Bridging the gap between molecules and materials in quantum chemistry with localized active spaces. [PDF]

Nat Commun
King DS, Jangid B, Hermes MR, Gagliardi L.   +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