density functional theory based molecular dynamics (Molecular Dynamics Inc)
86
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Molecular Dynamics Inc
density functional theory based molecular dynamics
Density Functional Theory Based Molecular Dynamics, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+functional+theory+based+molecular+dynamics/density+functional+theory/us12601066-640-12-16
Average 86 stars, based on 1 article reviews
Density Functional Theory Based Molecular Dynamics, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+functional+theory+based+molecular+dynamics/density+functional+theory/us12601066-640-12-16
Average 86 stars, based on 1 article reviews
density functional theory based molecular dynamics - by Bioz Stars,
2026-10
86/100 stars
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Functional Assay:Article Title: The Metal-Oxide Nanoparticle-Aqueous Solution Interface Studied by Liquid-Microjet Photoemission. Article Snippet: .. 2017, 88, 073107. (42) Cheng, J.; Sprik, M. Acidity of the Aqueous Rutile TiO2 (110) Surface from Article Title: Crown Ether-Magnesium Ion Complexes: A Reliable Theoretical Estimation of Host-Guest Interaction and Binding Energies in a Solvent. Article Snippet: Metal ion detection is of paramount importance for health monitoring.. The host should properly accommodate the desired ion and be selective with respect to other potential guests, which makes devising ion sensors a demanding task.. Recently (Phys. Article Title: Deciphering the Anomalous Acidic Tendency of Terminal Water at Rutile(110)–Water Interfaces Article Snippet: Understanding the mechanism of the oxygen evolution reaction (OER) is essential to improve the efficiency of photocatalysis for TiO2.. Previous studies have highlighted the importance of terminal hydroxide radical (TiOH•) in the OER.. Ab initio molecular dynamics simulations (AIMD) with hybrid functional have revealed that this radical readily loses its proton, creating the key intermediate, oxygen radical anion (Ti5cO). Article Title: Surface Acidity of Oxygen Evolution Intermediates by Excited State Optical Spectroscopy. Article Snippet: While the protonation of homogeneous metal-oxide catalysts is quite relevant for mechanisms in aqueous solution, the relevance of surface acidity to catalytic mechanisms of heterogeneous metal oxides is far less understood.. Without a distinguishing metric ascribed to transient intermediates, invoking surface acidity is limited to rationalizing pH-dependent product evolution.. Recently, the emissive population associated with intermediates of electron and proton transfer at a titanium oxide surface demonstrated an isotherm with pH whose half-rise occurred at pH = 11.8. Article Title: Moderate Electron Doping Assists in Dissociating Water on a Transition Metal Oxide Surface (n-SrTiO<sub>3</sub>) Article Snippet: Water dissociation on transition metal oxide (TMO) surfaces regulates their catalytic activity in aqueous media.. Ambient pressure X-ray photoelectron spectroscopy (APXPS) has differentiated TMO surfaces by the population of their first hydration layer on a scale between water molecularly absorbed and water fully dissociated into hydroxyl groups.. Here, we show that electron-doping a single TMO (SrTiO3: STO) can also span this range, with the data on lightly (0.1 wt % Nb) and moderately (0.7 wt % Nb) doped STO suggestive of partial and full water dissociation, respectively. Article Title: Water-Mediated Proton Hopping Mechanisms at the SnO<sub>2</sub>(110)/H<sub>2</sub>O Interface from Ab Initio Deep Potential Molecular Dynamics Article Snippet: .. 2019, 21, 12265−12278. (40) Cheng, J.; Sprik, M. Acidity of the Aqueous Rutile TiO2(110) Surface from Article Title: Photocatalysts for water oxidation Article Snippet: .. Cheng, J.; Sprik, M., Acidity of the Aqueous Rutile TiO2(110) Surface from Article Title: Unraveling the Water Oxidation Mechanism on a Stoichiometric and Reduced Rutile TiO<sub>2</sub> (100) Surface Using First-Principles Calculations Article Snippet: .. 2017, 139, 11845−11856. (70) Cheng, J.; Sprik, M. Acidity of the Aqueous Rutile TiO2 (110) Surface from Solvent:Article Title: Crown Ether-Magnesium Ion Complexes: A Reliable Theoretical Estimation of Host-Guest Interaction and Binding Energies in a Solvent. Article Snippet: Metal ion detection is of paramount importance for health monitoring.. The host should properly accommodate the desired ion and be selective with respect to other potential guests, which makes devising ion sensors a demanding task.. Recently (Phys. |