Results 261 to 270 of about 9,913,960 (313)

Characterisation of competitive adsorption of CH₄ and CO₂ mixed components in a coal body based on molecular simulation. [PDF]

Sci Rep
Ma Q, Zong J, Zhang C, Wu X, Jia T.
europepmc   +1 more source

Stabilizing Cationic Palladium Single‐Atom Sites on Heteroatom‐Doped Carbon for Selective Hydrogen Peroxide Electrosynthesis

Advanced Functional Materials, EarlyView.
In this research, it is demonstrated that dual nitrogen and sulfur doping in hollow carbon spheres creates a tunable coordination environment that stabilizes cationic Pd single atoms as robust organometallic complexes, enabling high selectivity and stability for electrochemical hydrogen peroxide production under harsh acidic and peroxide‐rich ...
Guilherme V. Fortunato, Alexander Gunnarson, Hannaneh Hosseini, Xiangyu You, Pallabi Bhuyan, Ji Sik Choi, Hyo Sang Jeon, Xingshen Zhao, Julio C. Lourenço, Sumin Lim, Huize Wang, Ana Guilherme Buzanich, Martin Radtke, Paul Paciok, Marcos R.V. Lanza, Ferdi Schüth, Marc Ledendecker   +16 more
wiley   +1 more source

A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats. [PDF]

J Phys Chem Lett
Casalino L, Ramos-Guzmán CA, Amaro RE, Simmerling C, Lodola A, Mulholland AJ, Świderek K, Moliner V.   +7 more
europepmc   +1 more source

Molecular Dynamics Simulation [PDF]

, 2006
openaire   +1 more source

Molecular simulation-based investigation of thiazole derivatives as potential LasR inhibitors of Pseudomonas aeruginosa. [PDF]

PLoS One
Bhardwaj S, Nagarajan K, Mustafa Elagib H, Anwar S, Zeeshan Najm M, Bhardwaj T, Kausar MA.   +6 more
europepmc   +1 more source

Uncovering Novel DPP-IV Inhibitory Peptides from Amphibian (<i>Lithobates catesbeiana</i>) Skin via Peptidomics and Molecular Simulation. [PDF]

Foods
Fang Z, Zhang M, Lian J, Xiao Y, Luo D, Zhao M, Lin L.   +6 more
europepmc   +1 more source

Exploring phytochemicals as potential pharmacological inhibitors for NS1 protein of Kyasanur forest disease virus using virtual screening, molecular docking, and molecular simulation approach. [PDF]

PeerJ
Achappa S, Aldabaan NA, Shaikh IA, Mahnashi MH, Desai SV, Asmari M, Alasmary M, Muddapur UM, Mannasaheb BA, Khan AA.   +9 more
europepmc   +1 more source

An integrated environmental toxicity risk assessment framework combining deep learning and molecular simulation: A case study on pyrethrins and breast cancer. [PDF]

Biochem Biophys Rep
Sung J, Jiang Z, Sung WP, Li W, Zhuang Y, Huang Y.   +5 more
europepmc   +1 more source

Microscopic Distribution of Quaternary Ammonium Salt Organic Modifiers in the Interlayer Space of Montmorillonite: Molecular Simulation Study. [PDF]

Materials (Basel)
Yu W, Yi X, Yan J, Cheng J, Ou S, Xue Q.
europepmc   +1 more source

Some of the next articles are maybe not open access.

Related searches:

Molecular simulation

Fluid Phase Equilibria, 2019
J. Potoff
semanticscholar   +2 more sources