Results 61 to 70 of about 129,978 (318)

Self-optimized construction of transition rate matrices from accelerated atomistic simulations with Bayesian uncertainty quantification

, 2018
A massively parallel method to build large transition rate matrices from temperature accelerated molecular dynamics trajectories is presented. Bayesian Markov model analysis is used to estimate the expected residence time in the known state space ...
Perez, Danny, Swinburne, Thomas D
core   +3 more sources

Curved Nanographene–Graphite Hybrid Anodes with Sequential Li+ Insertion for Fast‐Charging and Long‐Life Li‐Ion Batteries

Advanced Functional Materials, EarlyView.
A hybrid anode composed of Cl‐functionalized curved nanographene and graphite enables ultra‐fast charging and long cycle life through an engineered morphology and sequential Li+ insertion. It delivers 100 mAh g−1 at 5 C with 70% capacity retention after 1000 cycles and maintains stable performance over 2000 cycles in pouch cells, providing a practical ...
Hyunji Cha, Minsung Kang, Seung Hak Oh, Jee Ho Ha, Jeongmi Joo, Dae Hyeon Kwon, Sang Kyu Kwak, Seokhoon Ahn, Seok Ju Kang   +8 more
wiley   +1 more source

Radiation thermo-chemical models of protoplanetary disks II. Line diagnostics [PDF]

, 2009
Methods. We use the recently developed disk code ProDiMo to calculate the physico-chemical structure of protoplanetary disks and apply the Monte-Carlo line radiative transfer code RATRAN to predict observable line profiles and fluxes.
Beckwith, Bell, Bratley, Chu, Creech-Eakman, Dartois, Dent, Draine, Dutrey, Flower, Hickernell, Hogerheijde, Hughes, Hughes, I. Kamp, I. Tilling, Isella, Jaquet, Jonkheid, Juvela, Kamp, Koerner, Launay, Liseau, Lorenzetti, M. Hogerheijde, Mannings, Mannings, Mannings, Meijerink, Nomura, Ossenkopf, Owen, P. Woitke, Panic, Panic, Piétu, Piétu, Rodmann, Schinke, Schöier, Sloan, Smith, Sobol, Stelzer, Thi, Thi, Tielens, van Dishoeck, van Zadelhoff, Visser, W.-F. Thi, Wilson, Wilson, Woitke, Woitke, Woods, Zuckerman   +57 more
core   +3 more sources

Covalent Organic Frameworks for Water Sorption: The Importance of Framework Physical Stability

Advanced Functional Materials, EarlyView.
This study explores the water‐vapor stability of 2D covalent organic frameworks (COFs) with varying pore sizes. Results reveal microporous COFs demonstrate superior stability compared to mesoporous ones, despite lower water uptake. Mesoporous keto‐enamine‐linked COFs show enhanced stability due to intralayer hydrogen bonds, confirmed by simulations and
Wei Zhao, He Li, Bui Duc Thuan, Weidong Chen, Qiang Zhu, Mounib Bahri, Boyu Li, Kexin Yu, Chengjun Kang, Ting Chen, Zekun Wang, Nigel D. Browning, Kian Jon Chua, Dan Zhao   +13 more
wiley   +1 more source

Active learning graph neural networks for partial charge prediction of metal-organic frameworks via dropout Monte Carlo

npj Computational Materials
Metal-organic frameworks (MOF) are an attractive class of porous materials due to their immense design space, allowing for application-tailored properties.
Stephan Thaler, Felix Mayr, Siby Thomas, Alessio Gagliardi, Julija Zavadlav   +4 more
doaj   +1 more source

A novel strategy for molecular interfaces optimization: The case of Ferritin-Transferrin receptor interaction

Computational and Structural Biotechnology Journal, 2020
Protein-protein interactions regulate almost all cellular functions and rely on a fine tune of surface amino acids properties involved on both molecular partners.
Lorenzo Di Rienzo, Edoardo Milanetti, Claudia Testi, Linda Celeste Montemiglio, Paola Baiocco, Alberto Boffi, Giancarlo Ruocco   +6 more
doaj   +1 more source

Performance evaluation of the simplified spherical harmonics approximation for cone-beam X-ray luminescence computed tomography imaging [PDF]

Journal of Innovative Optical Health Sciences, 2017
As an emerging molecular imaging modality, cone-beam X-ray luminescence computed tomography (CB-XLCT) uses X-ray-excitable probes to produce near-infrared (NIR) luminescence and then reconstructs three-dimensional (3D) distribution of the probes from ...
Haibo Zhang, Guohua Geng, Yanrong Chen, Fengjun Zhao, Yuqing Hou, Huangjian Yi, Shunli Zhang, Jingjing Yu, Xiaowei He   +8 more
doaj   +1 more source

Using field theory to construct hybrid particle-continuum simulation schemes with adaptive resolution for soft matter systems

, 2013
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere.
Behringer, Hans, Qi, Shuanhu, Schmid, Friederike   +2 more
core   +1 more source

Modelling bispecific monoclonal antibody interaction with two cell membrane targets indicates the importance of surface diffusion [PDF]

, 2016
We have developed a mathematical framework for describing a bispecific monoclonal antibody interaction with two independent membrane-bound targets that are expressed on the same cell surface.
Argungu, Maryam, Hadji, Aymen, Hawkins, Emma, McGinty, Sean, Nouri, Fatma Z., Sengers, Bram G., Sepp, Armin, Taylor, Adam, Weber, Andrew   +8 more
core   +1 more source

Ice Lithography: Recent Progress Opens a New Frontier of Opportunities

Advanced Functional Materials, EarlyView.
This review focuses on recent advancements in ice lithography, including breakthroughs in compatible precursors and substrates, processes and applications, hardware, and digital methods. Moreover, it offers a roadmap to uncover innovation opportunities for ice lithography in fields such as biological, nanoengineering and microsystems, biophysics and ...
Bingdong Chang, Gwendoline A. E. Anand, Rubaiyet Haque, Dylan A. Chiaro, Mona Sharma, Andrew R. Williams, Frank Niklaus, Daryl W. Yee, Gavin M. King, Anpan Han   +9 more
wiley   +1 more source