Results 61 to 70 of about 142,108 (350)

On the Choice of Different Water Model in Molecular Dynamics Simulations of Nanopore Transport Phenomena

Membranes, 2022
The water transport through nanoporous multilayered graphene at 300k is investigated using molecular dynamics (MD) simulation with different water models in this study.
Chulwoo Park, Ferlin Robinson, Daejoong Kim   +2 more
doaj   +1 more source

Engineering the Hierarchical Porosity of Granular Hydrogel Scaffolds Using Porous Microgels to Improve Cell Recruitment and Tissue Integration

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
By fabricating and covalently assembling gelatin methacryloyl (GelMA) porous microgels, a new class of granular hydrogel scaffolds with hierarchical porosity is developed. These scaffolds have a significantly higher void fraction than their counterparts made up of nonporous microgels, enhancing cell recruitment and tissue integration. This research may
Alexander Kedzierski, Sina Kheirabadi, Arian Jaberi, Zaman Ataie, Catherine L. Mojazza, Marisa L. Williamson, Anton M. Hjaltason, Aneesh Risbud, Yuanhui Xiang, Amir Sheikhi   +9 more
wiley   +1 more source

Engineering Docetaxel Micelles for Enhanced Cancer Therapy Through Intermolecular Forces

Bioengineering
Docetaxel has exhibited excellent therapeutic effects in cancer treatment; however, its hydrophobicity, short blood circulation time, and high blood toxicity restrict its clinical application.
Hao Wang, Feirong Gong, Jiajie Liu, Lanlan Xiang, Yanfen Hu, Wenchen Che, Ran Li, Sisi Yang, Qixin Zhuang, Xin Teng   +9 more
doaj   +1 more source

Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model [PDF]

, 2008
An extension of the Anisotropic United Atoms intermolecular potential model is proposed for nitriles. The electrostatic part of the intermolecular potential is calculated using atomic charges obtained by a simple Mulliken population analysis.
A St-Amant, AHN Mousa, AZ Francesconi, AZ Panagiotopoulos, AZ Panagiotopoulos, AZ Panagiotopoulos, B Smit, Claude Mijoule, Corinne Lacaze-Dufaure, DA Kofke, E Bourasseau, E Bourasseau, E Bourasseau, E Goldstein, F Case, H Kratzke, HJ Bohm, HJ Bohm, HK Hansen, HL Williams, JJ Pablo De, JM Prausnitz, JP Perdew, JP Perdew, JP Perdew, JR Errington, M Hloucha, M Hloucha, MG Ahunbay, MG Martin, Mohamed Kamel Hadj-Kali, N Panagiotopoulos AZ Quirke, P Ungerer, Philippe Ungerer, R Bukowski, R Gani, S Horstmann, S Kranias, S Toxvaerd, S Toxvaerd, SH Vosko, SK Nath, Vincent Gerbaud, WJ Warowny, WL Jorgensen, WL Jorgensen, Xavier Joulia   +46 more
core   +1 more source

5,11‐Di(thiophen‐2‐yl)Tetracene: A Novel Tetracene Derivative for Efficient Singlet Fission with Enhanced Physical and Chemical Stability in Thin Films

Advanced Functional Materials, EarlyView.
In this work, a new tetracene derivative, 5,11‐di(thiophen‐2‐yl)tetracene (2T‐Tc) is introduced, exhibiting enhanced physical and chemical stability, and retaining favorable singlet fission kinetics with near unity triplet pair yield in thin films.
Jieun Lee, Jeoungin Yi, Hyerim Hong, Yu Jin Lee, Feifei Fang, Sangjun Lee, Won Bo Lee, Sungyoung Yun, Kyung‐Bae Park, Jeong‐Il Park, Dongho Kim, Woojae Kim   +11 more
wiley   +1 more source

Multifunctional Hydroxyapatite Coated with Gallium Liquid Metal‐Based Silver Nanoparticles for Infection Prevention and Bone Regeneration

Advanced Functional Materials, EarlyView.
A multifunctional hydroxyapatite (HAp) coating integrated with silver‐gallium liquid metal nanoparticles (HAp‐Ag‐GaNPs) exhibits dual antibacterial and osteogenic properties. It effectively inhibits Gram‐positive and Gram‐negative bacteria, including resistant strains, while enhancing bone regeneration.
Ngoc Huu Nguyen, Pengfei Zhang, Fathima Shana Pattar Kadavan, Zhaoning Xu, Tien Thanh Nguyen, Wenshao Li, Manh Tuong Nguyen, Chung Kim Nguyen, Duy Quang Pham, Thi Giang Tuyet Pham, Andrew Hayles, Markos Negash Alemie, Jitraporn Vongsvivut, Vincent Chan, Stephen Peter Kidd, Yunpeng Zhao, Krasimir Vasilev, Vi Khanh Truong   +17 more
wiley   +1 more source

Transferable atomic multipole machine learning models for small organic molecules [PDF]

, 2015
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions.
Andrienko, Denis, Bereau, Tristan, von Lilienfeld, O. Anatole   +2 more
core   +4 more sources

Stable and Dendrite‐Free Zinc Metal Anodes Via Interface Nanoarchitectonics for Aqueous Zinc‐Ion Batteries

Advanced Functional Materials, EarlyView.
This review explores Zn anode challenges in aqueous ZIBs, including dendrites, corrosion, and side reactions, and discusses strategies for improvement through Zn anode, electrolyte, and separator modifications to enhance stability and efficiency. Abstract Aqueous rechargeable zinc‐ion batteries (ZIBs) are emerging as promising candidates for next ...
Pragati A. Shinde, Nilesh R. Chodankar, Lok Kumar Shrestha, Amal Al Ghaferi, Ebrahim Alhajri, Katsuhiko Ariga   +5 more
wiley   +1 more source

Intermolecular and Surface Interactions in Engineering Processes

Engineering, 2021
Interactions involving chemical reagents, solid particles, gas bubbles, liquid droplets, and solid surfaces in complex fluids play a vital role in many engineering processes, such as froth flotation, emulsion and foam formation, adsorption, and fouling ...
Jiawen Zhang, Hongbo Zeng
doaj   +1 more source

First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals [PDF]

, 2010
Standard implementations of density functional theory (DFT) describe well strongly bound molecules and solids but fail to describe long-range van der Waals attractions.
Goddard, William A., III, Liu, Yi
core   +2 more sources