papers.bib

---
---



@article{seifrid2022autonomous,
  title={Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab},
  author={Seifrid, Martin and Pollice, Robert and Aguilar-Granda, Andr{\'e}s and Morgan Chan, Zamyla and Hotta, Kazuhiro and Ser, Cher Tian and Vestfrid, Jenya and Wu, Tony C and Aspuru-Guzik, Al{\'a}n},
  journal={Accounts of Chemical Research},
  pages={e0229862--131},
  year={2022},
  publisher={American Chemical Society},
  html={https://pubs.acs.org/doi/full/10.1021/acs.accounts.2c00220},
  preview={seifrid2022autonomous.jpeg},
  abstract={The Aspuru-Guzik group details the challenges and lessons learned in building a self-driving experimental lab.}
}


@article{cao2022reinforcement,
  title={Reinforcement learning supercharges redox flow batteries},
  author={Cao, Yang and Ser, Cher Tian and Skreta, Marta and Jorner, Kjell and Kusanda, Nathanael and Aspuru-Guzik, Al{\'a}n},
  journal={Nature Machine Intelligence},
  pages={1--2},
  year={2022},
  publisher={Nature Publishing Group},
  html={https://www.nature.com/articles/s42256-022-00523-2},
  preview={cao2022reinforcement.png},
  abstract={We cover Robert Paton's work on combining RL and GNNs for designing redox flow batteries.}

}

@article{pollice2021data,
  title={Data-driven strategies for accelerated materials design},
  author={Pollice, Robert and dos Passos Gomes, Gabriel and Aldeghi, Matteo and Hickman, Riley J and Krenn, Mario and Lavigne, Cyrille and Lindner-D’Addario, Michael and Nigam, AkshatKumar and Ser, Cher Tian and Yao, Zhenpeng and others},
  journal={Accounts of Chemical Research},
  volume={54},
  number={4},
  pages={849--860},
  year={2021},
  publisher={American Chemical Society},
  html={https://pubs.acs.org/doi/full/10.1021/acs.accounts.0c00785},
  preview={pollice2021data.jpeg},
  abstract={The Aspuru-Guzik group discusses our successes for ML-assisted materials design, and the way forward for more complicated chemical properties.},
  selected={true}
}

@article{ser2021designing,
  title={Designing piezoresistive materials from first-principles: Dopant effects on 3C-SiC},
  author={Ser, Cher Tian and Mak, Adrian Matthew and Wejrzanowski, Tomasz and Tan, Teck Leong},
  journal={Computational Materials Science},
  volume={186},
  pages={110040},
  year={2021},
  publisher={Elsevier},
  html={https://www.sciencedirect.com/science/article/pii/S0927025620305310},
  preview={ser2021designing.jpg},
  abstract={Dopants capable of +4 oxidation states positively affect the piezoresistive properties of cubic silicon carbide.},
  selected={true}
}


@article{ser2020prediction,
  title={Prediction of corrosion inhibition efficiency of pyridines and quinolines on an iron surface using machine learning-powered quantitative structure-property relationships},
  author={Ser, Cher Tian and {\v{Z}}uvela, Petar and Wong, Ming Wah},
  journal={Applied Surface Science},
  volume={512},
  pages={145612},
  year={2020},
  publisher={North-Holland},
  html={https://www.sciencedirect.com/science/article/pii/S0169433220303688},
  preview={ser2020prediction.jpg},
  abstract={Electron transfer parameters and adsorption energies are strongly correlated to a N-heterocycle's corrosion inhibition efficiency.},
  selected={true}
}


@article{ser2019iodoimidazolinium,
  title={Iodoimidazolinium-catalyzed reduction of quinoline by Hantzsch ester: Halogen bond or Br{\o}nsted acid catalysis},
  author={Ser, Cher Tian and Yang, Hui and Wong, Ming Wah},
  journal={The Journal of Organic Chemistry},
  volume={84},
  number={16},
  pages={10338--10348},
  year={2019},
  publisher={American Chemical Society},
  html={https://pubs.acs.org/doi/full/10.1021/acs.joc.9b01494},
  preview={ser2019iodoimidazolinium.jpeg},
  abstract={Iodoimidazolinium-based halogen bonding catalysts could decompose and become a potent Bronsted-acid catalyst.},
  selected={true}
}



@article{ang2019modeling,
  title={Modeling halogen bonding with planewave density functional theory: Accuracy and challenges},
  author={Ang, Shi Jun and Ser, Cher Tian and Wong, Ming Wah},
  journal={Journal of Computational Chemistry},
  volume={40},
  number={20},
  pages={1829--1835},
  year={2019},
  publisher={John Wiley \& Sons, Inc. Hoboken, USA},
  html={https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.25835},
  preview={ang2019modeling.png},
  abstract={Planewave DFT gives poor/good geometries and interaction energies for lone-pair/aromatic halogen-bonding complexes, and is more accurate when we know the experimental unit cell parameters.}
}