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PubPharm (13)
1
Harnessing Semi-Supervised Machine Learning to Automatically Predict Bioactivities of Per- and Polyfluoroalkyl Substances (PFASs)
enthalten in:
Environmental science & technology letters
| 2023
von
Kwon, H.
|
Ali, Z.
|
Wong, B.
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2
FLUID-GPT (Fast Learning to Understand and Investigate Dynamics with a Generative Pre-Trained Transformer) : Efficient Predictions of Particle Trajectories and Erosion
enthalten in:
Industrial & engineering chemistry research
| 2023
von
Yang, S.
|
Ali, Z.
|
Wong, B.
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3
Implementation of real-time TDDFT for periodic systems in the open-source PySCF software package
enthalten in:
Journal of computational chemistry
| 2023
von
Hanasaki, K.
|
Ali, Z.
|
Choi, M.
| +2
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4
Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package
enthalten in:
Journal of Computational Chemistry
| 2023
von
Hanasaki, K.
|
Ali, Z.
|
Choi, M.
| +2
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5
Front Cover
enthalten in:
Journal of Computational Chemistry
| 2023
von
Hanasaki, K.
|
Ali, Z.
|
Choi, M.
| +2
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6
Photo-induced degradation of PFASs : Excited-state mechanisms from real-time time-dependent density functional theory
enthalten in:
Journal of hazardous materials
| 2022
von
Yamijala, S.
|
Shinde, R.
|
Hanasaki, K.
| +2
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7
Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics
enthalten in:
chemRxiv.org
| 2021
von
Yamijala, S.
|
Nava, G.
|
Ali, Z.
| +3
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8
Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics
enthalten in:
chemRxiv.org
| 2021
von
Yamijala, S.
|
Ali, Z.
|
Wong, B.
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9
Charge-Density Induced Discrimination of Halides with a Rigid Dinuclear Copper(II) Complex
enthalten in:
chemRxiv.org
| 2021
von
Rhaman, M.
|
Hasan, M.
|
Ali, Z.
| +4
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10
Harnessing Plasma Environments for Ammonia Catalysis : Mechanistic Insights from Experiments and Large-Scale Ab Initio Molecular Dynamics
enthalten in:
The journal of physical chemistry letters
| 2020
von
Yamijala, S.
|
Nava, G.
|
Ali, Z.
| +3
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