Results 91 to 100 of about 93,580 (281)

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

Structural Dynamics, 2017
Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of ...
Sergey V. Antipov, Swarnendu Bhattacharyya, Krystel El Hage, Zhen-Hao Xu, Markus Meuwly, Ursula Rothlisberger, Jiří Vaníček   +6 more
doaj   +1 more source

Simulation of quantum zero-point effects in water using a frequency-dependent thermostat

, 2013
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point temperature ...
Fernández-Serra, M. V., Ganeshan, Sriram, Ramírez, Rafael   +2 more
core   +1 more source

Assembling a True “Olympic Gel” From over 16 000 Combinatorial DNA Rings

Advanced Materials, EarlyView.
Olympic gels are an elusive class of soft matter, consisting of molecular networks held together purely by mechanically interlocked rings. Their topological structure promises unique properties and functions, but their synthesis has proven notoriously difficult.
Sarah K. Speed, Yu‐Hsuan Peng, Azra Atabay, Krishna Gupta, Toni Müller, Carolin Fischer, Ilka M. Hermes, Jens‐Uwe Sommer, Michael Lang, Elisha Krieg   +9 more
wiley   +1 more source

Silsesquioxane-Polythiophene Hybrid Copolymer as an Efficient Modifier for Single-Walled Carbon Nanotubes

International Journal of Polymer Science, 2020
One silsesquioxane-polythiophene hybrid copolymer, with combined star-like structure and intramolecular heterogeneity, was synthesized and sufficiently characterized via various methods, including FTIR, NMR, and SEC measurements.
Shuxi Gao, Xiaoyong Hu, Lei Zhang, Yuliang Mai, Hao Pang, Yongqiang Dai, Bing Liao   +6 more
doaj   +1 more source

Multifunctional Bio‐Based Packaging for Perishable Foods: Structural Design, Scalable Fabrication, and Versatile Applications

Advanced Materials, EarlyView.
An overview of design principles and scalable fabrication strategies for multifunctional bio‐based packaging. Radiative cooling films, modified‐atmosphere films/membranes, active antimicrobial/antioxidant platforms, intelligent optical/electrochemical labels, and superhydrophobic surfaces are co‐engineered from material chemistry to mesoscale structure
Lei Zhang, Jiaqi Zhang, Mei Cui, Wei Qi, Renliang Huang, Rongxin Su, Kai Zhang   +6 more
wiley   +1 more source

New‐Era Polymer Thermoelectrics: Material Innovations, Doping Frontiers, Decoupling Strategies, and Unconventional Applications

Advanced Materials, EarlyView.
The field of polymer thermoelectrics is entering a new era, featuring breakthroughs in addressing the conventional performance disparity between p‐type and n‐type polymers, pioneering doping frontiers, and sophisticated decoupling strategies. This review explores innovations in molecular design and superior stabilities, bridging the gap from ...
Suhao Wang
wiley   +1 more source

Intramolecular Cation−π Interactions As the Driving Force To Restrict the Conformation of Certain Nucleosides

The Journal of Organic Chemistry, 2010
Despite the well-established importance of intermolecular cation-pi interactions in molecular recognition, intramolecular cation-pi interactions have been less studied. Here we describe how the simultaneous presence of an aromatic ring at the 5'-position of an inosine derivative and a positively charged imidazolium ring in the purine base drive the ...
Casanova, Elena, Priego, Eva María, Jimeno, M. Luisa, Aguado, Leire, Negri, Ana, Gago, Federico, Camarasa Rius, María José, Pérez Pérez, María Jesús   +7 more
openaire   +3 more sources

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

Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water

, 2018
Understanding the Raman spectroscopy at the atomistic level is important for the elucidation of dynamical processes in liquid water. Because the polarizability (or its time derivative) is often a highly nonlinear function of coordinates or/and momenta ...
Liu, Jian, Liu, Xinzijian
core   +2 more sources