Results 201 to 210 of about 621,380 (345)

A molecular dynamics simulation of water confined in a cylindrical SiO2 pore [PDF]

, 1998
M. Rovere, Maria Antonietta Ricci, D. Vellati, Fabio Bruni   +3 more
openalex   +1 more source

Rational Fine‐Tuning of MOF Pore Metrics: Enhanced SO2 Capture and Sensing with Optimal Multi‐Site Interactions

Advanced Functional Materials, EarlyView.
A pore tuning strategy to amplify the multi‐site MOF‐SO2 interactions is proposed to achieve an enhanced trace SO2 capture and chemiresistive sensing in highly stable isostructural DMOFs by annelating benzene rings. This work provides a facile strategy to achieve tailor‐made stable MOF materials for specific multifunctional applications.
Shanghua Xing, Abdulrahman Mohabbat, István Boldog, Jens Möllmer, Marcus Lange, Yulyan Haiduk, Tobias Heinen, Vladimir Pankov, Oliver Weingart, Christoph Janiak   +9 more
wiley   +1 more source

Protein Model Quality Estimation Using Molecular Dynamics Simulation

ACS Omega, 2022
Jason Kurniawan, Takashi Ishida
doaj   +1 more source

A two-dimensional molecular dynamics simulation of thin film growth by oblique deposition [PDF]

, 1996
D. Liang, Richard W. Smith, David J. Srolovitz   +2 more
openalex   +1 more source

Tailoring the Microstructure of B‐Cation Octahedra in Halide Double Perovskites for Efficient Selective CO2‐to‐CO Photoreduction

Advanced Functional Materials, EarlyView.
The thermodynamic obstacle of CO2‐to‐CO conversion over metal halide perovskite photocatalysts is addressed by modulating the local electronic structure. A 13‐fold improvement in selective CO2 photoreduction to CO is achieved, with ≈100% selectivity.
Chunhua Wang, Wenjing Shen, Zhirun Xie, Yannan Wang, Yang Ding, Ning Han, Michael K.H. Leung, Biao Liu, Zhi Zhu, Yun Hau Ng   +9 more
wiley   +1 more source

mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data. [PDF]

PLoS Comput Biol
Pérez-Hernández G, Hildebrand PW.
europepmc   +1 more source

Transport coefficients for granular media from molecular dynamics simulations [PDF]

, 1999
C. Bizon, Mark D. Shattuck, J. B. Swift, Harry L. Swinney   +3 more
openalex   +1 more source

Single‐Step Conversion of Metal Impurities in CNTs to Electroactive Metallic Nitride Nanoclusters for Electrochemical CO2 Reduction

Advanced Functional Materials, EarlyView.
A single‐step, low‐temperature co‐pyrolysis process removes encapsulated seed metal NPs (10–50 nm) from CNTs, redistributing them as surface‐anchored metal and metal–nitride NCs (1–1.5 nm). Herein, Ni3N NCs achieve an ultra‐low onset overpotential for CO2 reduction to CO with >98% Faradaic efficiency across 100–700 mA cm−2.
Ahmed Badreldin, John Pellessier, Francisco Alejandro Ospina Acevedo, Siyuan Fang, Carter Racine, Jin Feng, Alvin Chang, Yulu Ge, Yang Gang, Shengyao Wang, Xiaokun Yang, Sergei Ivanov, Zhenxing Feng, Yun Hang Hu, Perla B. Balbuena, Ying Li   +15 more
wiley   +1 more source

Molecular dynamics simulations of hydrophobic collapse of ubiquitin [PDF]

, 1998
Darwin.V. Alonso, Valerie Daggett
openalex   +1 more source

Tuning the Hydrogen Bond Network Inside the Helmholtz Plane for Industrial Hydrogen Evolution

Advanced Functional Materials, EarlyView.
The hydrogen bond network within the Helmholtz plane, a key component affecting the hydrogen evolution kinetics, remains far from having a consensus owing to the lack of fundamental understanding. Herein, it is discovered that the introduction of the atomic electric field generated by the weak Ru─Ga bonds can further improve the proportion of 4 ...
Xinyu Chen, Bianjing Sun, Qun Song, Zengbin Wang, Chenchen Qin, Muhammad Amjad Majeed, Chuntao Chen, Dongping Sun, Kai Zhang, Ming Zhao   +9 more
wiley   +1 more source