Results 111 to 120 of about 621,380 (345)

Molecular Dynamics Simulations

, 2011
Peer ...
Skjaerven, Lars, Grant, Barry, Muga, Arturo, Teigen, T., McCammon, J. A., Reuter, Nathalie, Martínez, Aurora   +6 more
openaire   +1 more source

In‐Situ Growth of 2D MOFs as a Molecular Sieving Layer on SnS2 Nanoflakes for Realizing Ultraselective H2S Detection

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
The ultraselective H2S detection of the ZIF‐L/SnS2 heterostructure is demonstrated. The introduction of 2‐dimensional (2D) breathable ZIF‐L results in a substantial increase in H2S selectivity attributable to the molecular sieving effect, which impedes the permeation of gases with large kinetic diameters and high polarity.
Soo Min Lee, Yeong Jae Kim, Seon Ju Park, Woo Seok Cheon, Jaehyun Kim, Gi Baek Nam, Youngeun Kim, Ho Won Jang   +7 more
wiley   +1 more source

MDverse, shedding light on the dark matter of molecular dynamics simulations

eLife
The rise of open science and the absence of a global dedicated data repository for molecular dynamics (MD) simulations has led to the accumulation of MD files in generalist data repositories, constituting the dark matter of MD — data that is technically ...
Johanna KS Tiemann, Magdalena Szczuka, Lisa Bouarroudj, Mohamed Oussaren, Steven Garcia, Rebecca J Howard, Lucie Delemotte, Erik Lindahl, Marc Baaden, Kresten Lindorff-Larsen, Matthieu Chavent, Pierre Poulain   +11 more
doaj   +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

Deciphering the Origin of Higher Shell Coordination on Single Iron Catalysts for Resilient Modulating Persulfate Oxidation Into Singlet Oxygen Pathway

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
This study reveals that higher shell S coordination can effectively modulate the spin state of FeN4 site via long‐range electronic interactions, giving rise to the oriented generation of singlet oxygen from peroxymonosulfate activation. Abstract Precise manipulation of coordination structure of single‐atom sites and establishment of schematic ...
Liang Zhang, Kai Cheng, Zhizhi Yang, Ye Zhang, Shiro Kubuki, Paul A. Bingham, Yang‐Chun Yong, Bofan Zhang, Xiaoguang Duan   +8 more
wiley   +1 more source

pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data

SoftwareX, 2016
The biomolecular simulation community is currently in need of novel and optimised software tools that can analyse and process, in reasonable timescales, the large generated amounts of molecular simulation data.
Ardita Shkurti, Ramon Goni, Pau Andrio, Elena Breitmoser, Iain Bethune, Modesto Orozco, Charles A. Laughton   +6 more
doaj   +1 more source

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 simulations of d(C-G-C-G-A) X d(T-C-G-C-G) with and without "hydrated" counterions. [PDF]

, 1985
U. Chandra Singh, Scott J. Weiner, Peter A. Kollman   +2 more
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

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

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