國立清華大學-化學系智動化分子設計實驗室
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Welcome Tanoj Langore

2024/01/08

Welcome M.S. level research assistant Tanoj Langore to the group! Tanoj obtained his M.S. in communication engineering from National Taiwan University. We hope that you will enjoy your time in the group!

News

Congratulation to Tzu-Hang for successfully defending his thesis

2024/01/11

Congratulation to Tzu-Hang for successfully defending his thesis titled "Semi-supervised Variational Autoencoder for Ligand Optimization and Transfer Learning for Transition Metal Complexes Design". All the best in your future endeavor!

News

​Congratulations to Po-Chuan Lin on winning the Best Poster Award at CNM 2024

2024/04/01

Congratulation to Po-Chuan Lin for winning the Best Poster Award at Chemistry National Meeting 2024,

Publications

A Joint Semi-Supervised Variational Autoencoder and Transfer Learning Model for Design

2024/06/06

Lee, Z.-H.; Chen, Y.-T.; Chang, H.-T.; Yang, T.* ChemRxiv, 2023

Publications

Inverse Design of Ligands Using a Deep Generative Model Semi-Supervised by a Data-Driven Ligand Fiel

2024/06/06

Lee, Z.-H.; Lin, P. C.; Yang, T.* "Inverse Design of Ligands Using A Deep Generative Model Semi-supervised by A Data-driven Ligand Field Strength Metric.

Publications

Dinuclear Cobalt Complexes for Homogeneous Water Oxidation: Tuning Rate and Overpotential Through th

2024/06/06

Hsu, W.-C.; Zeng, W.-Q.; Lu, I.-C.* Yang, T.;* Wang, Y.-H.* "Dinuclear Cobalt Complexes for Homogeneous Water Oxidation: Tuning Rate and Overpotential Through the Redox Non-Innocent Ligand."

News

Congratulation to Po-Chuan for successfully defending his thesis

2024/09/01

News

Group dinner to welcome new members and farewell to Po-Chuan and Chitiphat

2024/09/01

Publications

Manipulating the Rate and Overpotential for Enhanced Electrochemical Water Oxidation

2024/10/17

Wu, Y.-T.; Kumbhar, S.; Tsai, R.-F.; Yang, Y.-C.; Zeng, W.-Q.; Hsu, W.-C.; Chiang, Y.-W.; Yang, T.;* Lu, I-C.;* Wang, Y.-H.* ACS Org. Inorg. Au, 2024, 4, 306. "

Publications

Numerical Nuclear Second Derivatives on a Computing Grid: Enabling and Accelerating Frequency Calcul

2024/10/17

Yang, T.;* Berry, J. F.* J. Chem. Theory Comput. 2018, 14, 3459. “

Publications

Seeing is believing: Experimental spin states from machine learning model structure predictions

2024/10/17

Taylor, M. G.;⊥ Yang, T.;⊥ Lin, S.;⊥ Nandy, A.; Janet, J. P.; Duan, C.; Kulik, H. J.* J. Phys. Chem. A, 2020, 124, 3286.

Publications

Inverting Steric Effects: Using 'Attractive' Non-Covalent Interactions to Direct Silver- Catalyzed N

2024/10/17

Huang, M.;⊥ Yang, T.;⊥ Paretsky, J.; Berry, J. F.;* Schomaker, J. M.* J. Am. Chem. Soc. 2017, 139, 17376

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