A5043902120- Machine Learning in Materials Science
- Atmospheric chemistry and aerosols
- Atmospheric Ozone and Climate
- Quantum, superfluid, helium dynamics
- Marine and coastal ecosystems
- Quantum many-body systems
- Innovative Microfluidic and Catalytic Techniques Innovation
- Scientific Computing and Data Management
- Open Education and E-Learning
- Innovative Teaching and Learning Methods
- Neuroscience and Neuropharmacology Research
- Distributed and Parallel Computing Systems
- Atmospheric and Environmental Gas Dynamics
- Chemical Reactions and Isotopes
- Bioactive Compounds and Antitumor Agents
University of California, Davis
2002-2025
In computational physics, chemistry, and biology, the implementation of new techniques in shared open-source software lowers barriers to entry promotes rapid scientific progress. However, effectively training users presents several challenges. Common methods like direct knowledge transfer in-person workshops are limited reach comprehensiveness. Furthermore, while COVID-19 pandemic highlighted benefits online training, traditional tutorials can quickly become outdated may not cover all...
Machine learning potentials enable molecular dynamics simulations to exceed the size and time scales that can be accessed by first-principles methods like density functional theory, while still maintaining accuracy of underlying training data set. However, accurate machine come with relatively high computational costs limit their ability predict properties requiring extensive sampling, large simulation cells, or long runs converge. Here, we have developed tested a neuroevolution-potential...
Nitrate anion (NO3-) is a ubiquitous species in aqueous phases the environment, including atmospheric particles, aerosol droplets, surface waters, and snow. The photolysis of nitrate 'renoxification' process, which converts \nitrate solvated water or deposited on surfaces back into NOx to atmosphere. under environmental conditions can follow two channels: (1) NO2 O-; (2) nitrite O. Despite well-studied macroscopic kinetics channels, microscopic picture still needs be explored. Furthermore,...
The nitrate anion (NO3−) is abundant in environmental aqueous phases, including aerosols, surface waters, and snow, where its photolysis releases nitrogen oxides back into the atmosphere. Nitrate occurs via two channels: (1) formation of NO2 O− (2) NO2− O(3P). occurrence reaction channels with very low quantum yield (∼1%) highlights critical role solvation environment spin-forbidden electronic transitions, which remain unexplained at molecular level. We investigate water using chemical...
Nitrate is a significant contaminant in Polar snow. Its photolysis environmental sunlight generates reactive nitrogen, which impacts the oxidative capacity of atmosphere, influencing fate and lifetimes pollutants. The nitrate can produce either NO2 or NO2–, with recent experiments suggesting that process accelerated at air–ice interface compared to bulk solution. In this study, we employed multiscale modeling approach investigate enhanced photoreactivity ice surface presence two different...
Machine learning potentials enable molecular dynamics simulations to exceed the size and time scales that can be accessed by first-principles methods like density functional theory, while still maintaining accuracy of underlying training dataset. However, accurate machine come with relatively high computational costs limit their ability predict properties requiring extensive sampling, large simulation cells, or long runs converge. Here, we have developed tested a neuroevolution-potential...
In computational physics, chemistry, and biology, the implementation of new techniques in a shared open source software lowers barriers to entry promotes rapid scientific progress. However, effectively training users presents several challenges. Common methods like direct knowledge transfer in-person workshops are limited reach comprehensiveness. Furthermore, while COVID-19 pandemic highlighted benefits online training, traditional tutorials can quickly become outdated may not cover all...