Results 81 to 90 of about 6,542,741 (296)

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

Investigation of model scale effects on coal pyrolysis using ReaxFF MD simulation

, 2017
ReaxFF MD is a promising method for exploring complex chemical reactions, allowing large coal molecular systems simulated at high temperature. Due to the amorphous and diverse nature of coal chemical structure, model scale effect on the simulation of ...
Mo Zheng, Xiaoxia Li, Feng-Guang Nie, Li Guo   +3 more
semanticscholar   +1 more source

Bias‐Free Highly Efficient and Stable Dye‐Sensitized Photoelectrochemical Cells via Cascade Charge Transfer

Advanced Functional Materials, EarlyView.
A buried‐junction DSPEC design is introduced that leverages cascade charge transfer to enhance efficiency, stability, and versatility. This approach facilitates effective charge transfer and minimizes recombination losses, leading to significant improvements.
Jun‐Hyeok Park, Kyounglim Kim, Jinyoung Lee, Sarang Kim, Gwangsu Yoon, So Yeon Yoon, Jeong Kyeong Lee, Ji‐Wook Jang, Tae‐Hyuk Kwon   +8 more
wiley   +1 more source

MD simulation trajectories

Abstract: The SARS-CoV-2 pandemic has caused a global health crisis due to its high pathogenicity. The SARS-Unique Domain (SUD) in the non-structural protein Nsp3 of SARS-CoV-2 is hypothesized to play a critical role in viral replication and pathogenesis by interacting with host RNA G-quadruplex (G4) structures, but the molecular mechanisms remain ...
openaire   +1 more source

Ideal Molecular Sieving with a Dense MOF for Helium Upgrading with Highly Diffusion Selective Mixed Matrix Membranes

Advanced Functional Materials, EarlyView.
The separation of Helium gas from natural gas is challenging but highly important. MIL‐116(Ga), a “non‐porous” metal–organic framework is used as a molecular sieve to separate He from CH4. Druse‐like MIL‐116(Ga) particles are integrated into polysulfone mixed matrix membranes.
Ayisha Komal, Laura Calderón‐Rodríguez, Oksana Smirnova, Eren Grossmann, Aparna Binu Varghese, Karen Marlenne Garcia Alvarez, Andreas Schneemann, Thomas Hoyer, Ralf Wyrwa, Felix Helmut Schacher, Alexander Knebel   +10 more
wiley   +1 more source

Systematic analysis, aggregation and visualisation of interaction fingerprints for molecular dynamics simulation data

Journal of Cheminformatics
Computational methods such as molecular docking or molecular dynamics (MD) simulations have been developed to simulate and explore the interactions between biomolecules.
Sabrina Jaeger-Honz, Karsten Klein, Falk Schreiber   +2 more
doaj   +1 more source

Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimp

Journal of Advanced Biotechnology and Experimental Therapeutics
Vibrio alginolyticus is one of the major disease-causing bacteria in shrimp aquaculture. The widespread use of antibiotics in shrimp aquaculture to treat bacterial diseases has raised concerns about antibiotic resistance.
Sayed Mashequl Bari, Nafees Bin Reza, Meamaching Marma, Sk. Foisal Ahmed, Md Arif Hussain, Md Naimuddin Jabed, Md Alomgir Hossain, Maria Manzoor, Md Saiful Alam   +8 more
doaj   +1 more source

NanoMOF‐Based Multilevel Anti‐Counterfeiting by a Combination of Visible and Invisible Photoluminescence and Conductivity

Advanced Functional Materials, EarlyView.
This study presents novel anti‐counterfeiting tags with multilevel security features that utilize additional disguise features. They combine luminescent nanosized Ln‐MOFs with conductive polymers to multifunctional mixed‐matrix membranes and powder composites. The materials exhibit visible/NIR emission and matrix‐based conductivity even as black bodies.
Moritz Maxeiner, Ruben Maile, Murat Cuvalli, Andreas Wolf, Ayisha Komal, Robert Oestreich, Christoph Janiak, Karl Mandel, Alexander Knebel, Klaus Müller‐Buschbaum   +9 more
wiley   +1 more source

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source

Molecular dynamics simulations and linear response theories jointly describe biphasic responses of myoglobin relaxation and reveal evolutionarily conserved frequent communicators

Biophysics and Physicobiology, 2019
In this study, we provide a time-dependent mechanical model, taking advantage of molecular dynamics simulations, quasiharmonic analysis of molecular dynamics trajectories, and time-dependent linear response theories to describe vibrational energy ...
Bang-Chieh Huang, Lee-Wei Yang
doaj   +1 more source