Results 191 to 200 of about 7,568,994 (301)

Lessons Learned on Obtaining Reliable Conductivity Estimates From Molecular Dynamics Simulations. [PDF]

Chemphyschem
Zaby P, Ingenmey J, Lourenço TC, Zhang Y, Da Silva JLF, Brehm M, Maginn EJ, Kirchner B.   +7 more
europepmc   +1 more source

Reversible Tuning of Multiple Molecular Kinking for Stem Cell Regulation In Vivo

Advanced Functional Materials, EarlyView.
In this work, we introduce the novel concept of background component‐free “multiple kinks” material platform composed solely of liganded multiple kink‐bearing molecules as a strategy for dynamic biomaterial design. Tri‐kink molecules enable effective near‐infrared light‐triggered ligand masking and visible light‐triggered ligand exposure, thereby ...
Kanghyeon Kim, Jeongah Shin, Chowon Kim, Honghwan Choi, Dahee Kim, Sungkyu Lee, Choongmo Kang, Hyunsik Hong, Taehoon Ha, Nayeon Kang, Jungyeon Rhi, Ramar Thangam, Yuri Kim, Jeongyun Heo, Cheol Hwan Kwak, Jangsun Hwang, Daun Jeong, Rasoul Moradi, Sunghoon Hur, Hyun‐Cheol Song, Hyun‐Do Jung, Min Jae Lee, Rongqin Huang, Pooyan Makvandi, Yun Suk Huh, Ji Hye Choi, Wenguo Cui, Sehoon Kim, Heemin Kang   +28 more
wiley   +1 more source

Deciphering the Structural Dynamics of Chicken Albumin through Molecular Dynamics Simulations and Deep Learning. [PDF]

ACS Omega
Traiphothon D, Kaewbundit V, Niramitranon J, Wongchaisuwat P, Pongprayoon P.   +4 more
europepmc   +1 more source

Electrochemical Pathways for Nitrate Conversion to Ammonia: From Environmental Challenges to Ammonia Economy

Advanced Functional Materials, EarlyView.
This perspective presents recent advances in electrocatalytic nitrate reduction, focusing on reaction mechanisms, catalyst design, and electrolyzer configurations. Key challenges in selectivity, stability, and practical wastewater treatment are highlighted, while future directions for advancing sustainable ammonia synthesis and nitrate remediation are ...
Xintong Li, Yunpeng Zuo, Xiaoran Zhang, Jieqiong Shan, Kenneth Mei Yee Leung, Bin Liu, Peter Strasser, Adrian Fisher, Zonglong Zhu, Xin Wang   +9 more
wiley   +1 more source

All-Atom Molecular Dynamics Simulations of Electrotunability in Ionic Liquid Lubrication: Mechanism and Anion Specificity. [PDF]

J Phys Chem C Nanomater Interfaces
Rahman MA, Song W, Ahmed E, Zhang H, Aboubakri A, Espinosa-Marzal RM, Qiao R.   +6 more
europepmc   +1 more source

Exchange‐Coupled Two‐Dimensional MOFs

Advanced Functional Materials, EarlyView.
Graphene mediates ferromagnetic coupling between two‐dimensional metal‐organic frameworks and cobalt. Fe‐tetracyanobenzene develops a remanent magnetic response whose orientation follows the cobalt magnetization direction and persists up to room temperature, whereas Ni‐TCNB remains only field‐polarized.
Iulia Cojocariu, Pierluigi Gargiani, Manuel Valvidares, Frederik Schirdewahn, Matthias Muntwiler, Matteo Jugovac   +5 more
wiley   +1 more source

Integrating molecular dynamics simulations to enable rational assembly of immune signals for immunotherapy.

Nanoscale Horiz
Froimchuk E, Jain M, Sahoo A, Edwards C, Shah S, Oakes RS, Matysiak S, Jewell CM.   +7 more
europepmc   +1 more source

Temperature-Dependent Thumb Domain Dynamics of Xylanase TsaGH11: Insights from Molecular Dynamics Simulations. [PDF]

Int J Mol Sci
Nam KH.
europepmc   +1 more source

Advancing SafeWax, A Bio‐Inspired Superhydrophobic Coating, Toward Sustainable and Climate‐Resilient Crop Protection

Advanced Functional Materials, EarlyView.
This study advances SafeWax, a bio‐inspired, fatty‐acids‐based superhydrophobic coating, by identifying an agriculturally compliant solvent and revealing how solvent‐controlled Fatty acid crystallization governs the coating's microscopic structure and performance.
Niv Ben‐Arie, Iryna Polishchuk, Franziska Tauber, Coralie Schneider, Elena Prudnikov, Alessia Calora, Silvia Milita, Simona Fermani, Mireia Alejandra Ibanez Revert, Ilaria Filippetti, Claudio Ratti, Matthias Kellermeier, Markus Rueckel, Boaz Pokroy   +13 more
wiley   +1 more source

Tetracyclic π‐Extended Multi‐Resonant TADF Emitters for Green PSF‐OLEDs With 37.7% EQE and BT.2020‐Compatible Top‐Emitting Devices

Advanced Functional Materials, EarlyView.
Ultra‐narrow green multi‐resonance thermally activated delayed fluorescence emitters have been developed by linear π‐extension strategy using tetracyclic naphtho[2,3‐b]benzofuran unit. The resulting phosphorescence‐sensitized OLEDs achieve a maximum external quantum efficiency of 37.7% in the bottom‐emitting architecture, while the complementary top ...
Eo Jin Jeon, Truong Thi Thuy, Nikita Abitkar, Paramasivam Palanisamy, Jiheon Kim, Myungsun Sim, Athithan Maheshwaran, Jang Hyuk Kwon   +7 more
wiley   +1 more source