Results 151 to 160 of about 1,994,057 (402)

Ionic Liquid‐Based Reversible Metal Electrodeposition for Adaptive Radiative Thermoregulation Under Extreme Environments

Advanced Functional Materials, EarlyView.
A wideband tunable electrochromic device with dynamic thermal emissivity control is demonstrated. The system enables adaptive heat regulation via electrochemically modulated silver deposition, achieving efficient cooling and heating states. The flexible design ensures mechanical robustness under bending conditions, making it promising for portable and ...
Jiawei Liang, Chenxi Sui, Jiacheng Tian, Genesis Higueros, Ting‐Hsuan Chen, Ronghui Wu, Pei‐Jan Hung, Yang Deng, Natalie Rozman, Willie John Padilla, Po‐Chun Hsu   +10 more
wiley   +1 more source

Molecular dynamics simulation of a smectic liquid crystal with atomic detail [PDF]

, 1988
E. Egberts, Herman J. C. Berendsen
openalex   +1 more source

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source

Machine Learning Harnesses Molecular Dynamics to Discover New $μ$ Opioid Chemotypes [PDF]

arXiv, 2018
Computational chemists typically assay drug candidates by virtually screening compounds against crystal structures of a protein despite the fact that some targets, like the $\mu$ Opioid Receptor and other members of the GPCR family, traverse many non-crystallographic states.
arxiv  

High‐Performance Low‐Emissivity Paints Enabled by N‐Doped Poly(benzodifurandione) (n‐PBDF) for Energy‐Efficient Buildings

Advanced Functional Materials, EarlyView.
This study introduces a scalable and colored low‐emissivity (low‐e) paint achieved by spraying an ultrathin n‐doped poly(benzodifurandione) (n‐PBDF) coating onto various colored substrates. The low‐e paint enhances thermal regulation by reducing mid‐infrared thermal emissivity to 0.19, thereby stabilizing indoor temperatures across diverse climates ...
Xiaojie Liu, Won‐June Lee, Daniel William Carne, Yanpei Tian, Andrea Felicelli, Yue Lei, Joseph A. Romo, Liyan You, Zixin Xiong, Orlando Gabriel Rivera Gonzalez, Abdulrahman Aljwirah, Qiaoqiang Gan, Jianguo Mei, Xiulin Ruan   +13 more
wiley   +1 more source

Molecular Dynamics Simulation of Imidazole Aqueous Solution at 298.15, 303.15 and 308.15 K

Ibn Al-Haitham Journal for Pure and Applied Sciences, 2017
  M D simulation of Imidazole aqueous solution at 298.15, 303.15 and 308.15 K was carried out by using OPLS force field from this simulation we calculate RDF of N-H… OH2 and N…HOH type of interactions, the results show that the hydration shell ...
Y. I. Mohammed
doaj  

Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers

BMC Chemistry
Using quantum chemical calculations, spectroscopic methods, and molecular docking analysis, this work explores the electronic, structural, vibrational, and biological characteristics of CAFI.
P. Divya, V. S. Jeba Reeda, P. Rajkumar, A. Amala Jeya Ranchani, R. Shahidha, Mudassar Shahid, Nazia Siddiqui, Saleem Javed   +7 more
doaj   +1 more source

Molecular Dynamics Simulation of an Aqueous MgCl₂ Solution. Structural Results [PDF]

, 1982
W. Dietz, Wolfgang Riede, K. Heinzinger
openalex   +1 more source

Switching From Acceptor to FRET Donor: How the Organic Solar Cell Architecture Can Change the Role of a Chromophore

Advanced Functional Materials, EarlyView.
The non‐fullerene acceptor o‐IDT‐BT‐DCV is used in both binary and ternary blends to investigate the role that it plays in each device architecture. The charge generation pathways are found to differ between the binary and ternary blends with o‐IDT‐BT‐DCV becoming a second donor in the ternary blend.
Hui Jin, Neil Mallo, Guanran Zhang, Oliver Lindsay, Ronan Chu, Mile Gao, Shaun McAnally, Isaac M. Etchells, Paul L. Burn, Ian R. Gentle, Paul E. Shaw   +10 more
wiley   +1 more source

Interaction of ring polymers in two-dimensional channel

Iranian Journal of Physics Research, 2019
The interaction between two ring polymer chains located in the area between two dimensional channel walls is investigated using molecular dynamics simulation. One monomer of each chain is fixed at an equal distance from each of the channel walls.
J Sarabadani
doaj