Performance assessment of universal machine learning interatomic potentials: Challenges and directions for materials' surfaces
B Focassio, LP M. Freitas… - ACS Applied Materials & …, 2024 - ACS Publications
Machine learning interatomic potentials (MLIPs) are one of the main techniques in the
materials science toolbox, able to bridge ab initio accuracy with the computational efficiency …
materials science toolbox, able to bridge ab initio accuracy with the computational efficiency …
Unified representation of molecules and crystals for machine learning
H Huo, M Rupp - Machine Learning: Science and Technology, 2022 - iopscience.iop.org
Accurate simulations of atomistic systems from first principles are limited by computational
cost. In high-throughput settings, machine learning can reduce these costs significantly by …
cost. In high-throughput settings, machine learning can reduce these costs significantly by …
Freezing-Tolerant Supramolecular Adhesives from Tannic Acid-Based Low-Transition-Temperature Mixtures
Natural polyphenols like tannic acid (TA) have recently emerged as multifunctional building
blocks for designing advanced materials. Herein, we show the benefits of having TA in a …
blocks for designing advanced materials. Herein, we show the benefits of having TA in a …
[HTML][HTML] Mechanistic study of the increased phototoxicity of titanium dioxide nanoparticles to Chlorella vulgaris in the presence of NOM eco-corona
Widespread applications and release of photoactive nanoparticles (NPs) such as titanium
dioxide (TiO 2) into environmental matrices warrant mechanistic investigations addressing …
dioxide (TiO 2) into environmental matrices warrant mechanistic investigations addressing …
A highly selective and sensitive Tb-MOF sensor for the fluorescence detection of tannic acid in beverages
X Xu, W Li, B **g, J Wang, C Sun - Microchemical Journal, 2024 - Elsevier
Tannic acid (TA) is extensively employed in daily life. However, excessive intake of TA may
potentially jeopardize human health. Thus, there arises an urgent need for rapid and …
potentially jeopardize human health. Thus, there arises an urgent need for rapid and …
Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans
Graphene oxide (GO) undergoes multiple transformations when introduced to biological and
environmental media. GO surface favors the adsorption of biomolecules through different …
environmental media. GO surface favors the adsorption of biomolecules through different …
[HTML][HTML] Comportamiento de la amoxicilina en agua mediante métodos de solvatación implícita y explícita
MÁ Carrillo Hernández, WH Hirota… - Revista Colombiana de …, 2022 - scielo.org.co
El comportamiento molecular de la amoxicilina en agua fue explorado con solvatación
implícita y explícita mediante dos estrategias que combinan diferentes técnicas de …
implícita y explícita mediante dos estrategias que combinan diferentes técnicas de …
[PDF][PDF] Comportamento da amoxicilina em água por meio de métodos de solvatação implícito e explícito
MÁC Hernández, WH Hirota, JG Parra - researchgate.net
El comportamiento molecular de la amoxicilina en agua fue explorado con solvatación
implícita y explícita mediante dos estrategias que combinan diferentes técnicas de …
implícita y explícita mediante dos estrategias que combinan diferentes técnicas de …