Results 81 to 90 of about 90,335 (298)

SAFT-γ force field for the simulation of molecular fluids: 8. hetero-group coarse-grained models of perfluoroalkylalkanes assessed with new vapour-liquid interfacial tension data [PDF]

, 2016
The air-liquid interfacial behaviour of linear perfluoroalkylalkanes (PFAAs) is reported through a combined experimental and computer simulation study.
Almedia, M, Filipe, E, Jackson, G, Lobanova, O, Morgado, P, Muller, EA   +5 more
core   +2 more sources

Cat‐Vibrissa‐Inspired Biomass Fiber Aerogels for Flexible and Highly Sensitive Sensors in Monitoring Human Sport

Advanced Functional Materials, EarlyView.
Inspired by cat vibrissae, biomimetic biomass PHFs/SA aerogels (BFAs) are developed via precursor‐assisted in situ polymerization and freeze‐synergistic assembly. These ultralight, porous pressure sensors exhibit high sensitivity and excellent durability, enabling pulse detection, handwriting recognition, Morse code transmission, and notably real‐time ...
Dandan Xie, Ziwei Chen, Daoxiong Qian, Jian Shi, Wei Zhang, Hideaki Morikawa, Chunhong Zhu   +6 more
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

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

π‐Bridge Engineering of Nonfullerene Acceptors for Organic Photodiodes: Extension of the Near Infrared Response Beyond 1200 nm

Advanced Functional Materials, EarlyView.
A π‐bridge engineering strategy enhances intramolecular charge transfer, enabling non‐fullerene acceptors to extend near‐infrared absorption beyond 1200 nm. The resulting organic photodiodes exhibit high detectivity and fast response. These high‐performance devices demonstrate practical potential in photoplethysmography and optical wireless ...
Meng Qiang Li, Minyoung Jeong, Byeongchan Park, Shabaz Alam, Jeongmin Lee, Hyunji Lee, Jaewon Lee, Kilwon Cho   +7 more
wiley   +1 more source

Conformational Preferences of 3-(Dimethylazinoyl)propanoic Acid as a Function of pH and Solvent; Intermolecular versus Intramolecular Hydrogen Bonding [PDF]

, 2009
The conformational equilibrium of 3-(dimethylazinoyl)propanoic acid (DMAPA, azinoyl = N^+(O^−) has a weak pH-dependence in D_2O, with a slight preference for trans in alkaline solutions.
Alley, Olivia J., Drake, Michael D., Gerken, James B., Liu, Yang, Nkansah, Richard A., Roberts, John D.   +5 more
core   +2 more sources

Smart, Bio‐Inspired Polymers and Bio‐Based Molecules Modified by Zwitterionic Motifs to Design Next‐Generation Materials for Medical Applications

Advanced Functional Materials, EarlyView.
Bio‐based and (semi‐)synthetic zwitterion‐modified novel materials and fully synthetic next‐generation alternatives show the importance of material design for different biomedical applications. The zwitterionic character affects the physiochemical behavior of the material and deepens the understanding of chemical interaction mechanisms within the ...
Theresa M. Lutz, Jonas De Breuck, Sahar Salehi, Meike N. Leiske   +3 more
wiley   +1 more source

Tailoring the Properties of Functional Materials With N‐Oxides

Advanced Functional Materials, EarlyView.
The properties of materials bearing N‐oxide groups are often dominated by the polar N+─O− bond. It provides hydrophilicity, selective ion‐binding, electric conductivity, or antifouling properties. Many of the underlying mechanisms have only recently been discovered, and the interest in N‐oxide materials is rapidly growing.
Timo Friedrich, Michelle Kobus, Shirin Mesgarha, Erica Moretto, Laurens Grosche, Wolfgang Maison   +5 more
wiley   +1 more source

SpaGrOW—A Derivative-Free Optimization Scheme for Intermolecular Force Field Parameters Based on Sparse Grid Methods

Entropy, 2013
Molecular modeling is an important subdomain in the field of computational modeling, regarding both scientific and industrial applications. This is because computer simulations on a molecular level are a virtuous instrument to study the impact of ...
Dirk Reith, Marco Hülsmann
doaj   +1 more source

A perturbation density functional theory for the competition between inter and intramolecular association [PDF]

, 2012
Using the framework of Wertheim's thermodynamic perturbation theory we develop the first density functional theory which accounts for intramolecular association in chain molecules.
Alejandro J. García-Cuéllar, Bennett D. Marshall, Pace C. N., Walter G. Chapman   +3 more
core   +2 more sources