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Long timescale molecular dynamics simulations of carboxylic acid-modified anatase TiO <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si4.svg" display="inline" id="d1e238"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:math> (101)-water interfaces using ab-initio deep neural network potentials

Abhinav S. Raman, Annabella Selloni

2024Surface Science14 citationsDOIOpen Access PDF

Topics & Concepts

Scalable Vector GraphicsAnataseMolecular dynamicsChemistryComputer sciencePhysicsMaterials scienceMineralogyWorld Wide WebComputational chemistryOrganic chemistryPhotocatalysisCatalysisMachine Learning in Materials ScienceElectrochemical Analysis and ApplicationsSpectroscopy and Quantum Chemical Studies
Long timescale molecular dynamics simulations of carboxylic acid-modified anatase TiO <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si4.svg" display="inline" id="d1e238"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:math> (101)-water interfaces using ab-initio deep neural network potentials | Litcius