Welcome to EMMG lab

New students interested in the EMMG lab are welcome to scan or click the QR code to schedule an interview.

結合多尺度模擬及機器學習，應用於催化、儲能、二維、半導體材料及其機制探討、材料設計及優化

Combining multiscale modelling and machine learning for the exploration of mechanisms, design and optimization of materials in catalysis, energy storage, two-dimensional, and semiconductor applications.

Hsin-Yi Tiffany Chen

Associate Professor

Using quantum mechanical simulations applied on homo- and heterogeneous catalysis, oxides surfaces, interfaces,....

More information

2025.07

Graduate students, Cutis, Bill and Sam, join our lab! Welcome!

2024.09

Welcome TEEP student intern, Khong Nhi, joining our lab!

2024.09

Congrats to Henry II for his Master's defense! Best wishes in TSMC!

2024.08

Wenye completed his dual PhD program. All the best for your future!

2024.08

Hao finished his Master's journey! Best wishes for his career in TSMC!

2024.08

Graduate students, Nick and Matt, join our lab! Welcome!

2024.08

All the best for her future endeavors, post doc Mozhgan!

2024.07

TEEP intern, Jin, joins our group!

2024.07

Welcome graduate students, Jenny and Ben, to our lab!

NEWS

2024.12

Congratulations to associate professor Hsin-Yi Tiffany Chen for the research results of her collaboration with the team from the Department of Chemical Engineering of National Tsing Hua University being published in the Advanced Materials Journal of IF=27.4 (TOP 2.2%-JIF)

2024.12

Congratulations to associate professor Hsin-Yi Tiffany Chen for the theoretical calculation research results being published in the EnergyChem journal with IF=22.2.

2024.11

Congratulations to Master's student Ryan for winning“Chinese Materials Science Society Materials Science Student Paper Award”

Topic: Using DPMD to explore the structural stability of ruthenium nanoparticles with B5 active sites

2024.11

Congratulations to Master's student Ryan for winning the excellent poster award of MRS-Taiwan Annual Meeting 2024 in National Chung Hsing University.

Topic: Deep Potential Molecular Dynamic Investigation in Structural Stability of B5 Ru Nanoparticles

2024.10

Congratulations to associate professor Hsin-Yi Tiffany Chen and PhDs's student Henry1 for the theoretical calculation research results being published in the EnergyChem journal with IF=22.2.

Topic: Highly asymmetrically configured single atoms anchored on flame-roasting deposited carbon black as cathode catalysts for ultrahigh power density Zn-air batteries

2024.09

Congratulations to associate professor Hsin-Yi Tiffany Chen for the research results of her collaboration with the team from the Department of Chemical Engineering of Tsinghua University being published in the EnergyChem journal with IF=22.2 (TOP 2.6%-JIF)

2024.09

Congratulations to PhD's student Neil, Master's student Henry3, undergraduates Justin and Mars for winning the poster awards of Nuclear Science College (原子科學院2024專題研究海報競賽)!

2024.09

Congratulations to undergraduate Mars for winning the poster award of Nuclear Science for Interdisciplinary Program of Nuclear Science (原子科學院學士班)

Topic: Mechanistic understanding of how metal support interaction affects ammonia production on Ru-based catalyst

2024.08

Congratulations to Master's student Jeff and undergraduate Justin for being awarded the poster prize in T2CoMSA 2024 (Taiwan Theoretical and Computational Molecular Sciences Association)!

Jeff's topic: Tailoring the Substrate of Single Metal Atom Catalyst to investigate N2 Dissociative Mechanism: A DFT Study

Justin's topic: Mechanistic Study of Enhanced Ferroelectric Property of HZO when Considering the Amorphous N-Doped Al2O3 Interfacial Layer

2024.07

Congratulations to Neil's team for receiving the poster for best proposal at the 2024 UTokyo - NTHU Summer Camp.

2024.07

PhD's students Yves and Neil had a wonderful experience in the 18th International Congress on Catalysis (ICC), which was held in Lyon, France.

2024.07

Congratulations to associate professor Hsin-Yi Tiffany Chen for the theoretical calculation research results being published in the Applied Catalysis B: Environment and Energy journal with IF=20.2.

2024.06

Congratulations to Yves for receiving the best oral presentation award at the 2024 Taiwan International Conference on Catalysis (TICC).

2024.04

Congratulations to associate professor Hsin-Yi Tiffany Chen and the team from the School of Science of Harbin Institute of Technology for their research results being published in the Journal of the American Chemical Society with IF=14.5 (TOP 7.8%-JIF)

2024.03

Congratulations to Associate Professor Hsin-Yi Tiffany Chen for the research results of her collaboration with the team from the Department of Chemical Engineering of Tsinghua University being published in the Energy Storage Materials journal with IF=20.4 (TOP 4.4%-JCI)

2024.01

Congratulations to associate professor Hsin-Yi Tiffany Chen for the theoretical calculation research results being published in the ACS Nano Letters journal with IF=10.8.

2024.01

Congratulations to Associate Professor Hsin-Yi Tiffany Chen for her collaborative work with Japan's National Institute of Advanced Industrial Science and Technology (AIST) and with international and on-campus teams from National Tsing Hua University's Departments of Chemistry and Chemical Engineering has been published in Applied Catalysis B: Environmental with IF=22.1 (TOP 1%-JCI)

2023.10

Attending Nanotechnology Materials and Devices Conference.

Topic: Elucidating Defect Effects on Surface Diffusivity and Enhanced Electromigration Resistance Using Density Functional Theory.

2023.08

Congratulations on associate professor Hsin-Yi Tiffany Chen received

The Honorable Mention Award of the 3rd R&D Service Platform Highlight Achievement Award/國研院,第三屆研發服務平台亮點成果佳作獎

2023.04

Congratulations on associate professor Hsin-Yi Tiffany Chen received

Member of Young Elite Award (2023), Taiwan Ceramic Society/台灣陶瓷學會, 112年優秀青年會員獎

2023.03

Congratulations on Master's student Steven won "Applied Chemistry Research Thesis Award of 2023 Chemistry National Meeting"

Topic: The Investigation of Hydrogen Storage Material Design by Density Functional Theory: A Case Study of Amorphous Carbon

2023.01

Congratulations on Master's student Ivy won "Poster Competition of 2023 Annual Meeting of the Physical Society of Taiwan"

Topic: Mechanistic Understanding of Actives Sites, Scaling and Support Effects on Nitrogen Activation by Using Fe-based Catalysts

2022.11

Congratulations on PhD's student Kent won "Special Awards of MRS-Taiwan Annual Meeting 2022"

Topic: Understand the Induction of Magnetism of a-Few-Layered MoS2 Semiconductor Materials by Density Functional Theory

2022.10

Congratulations on associate professor Hsin-Yi Tiffany Chen received

Outstanding Youth Award (2022) ,TACT/台灣鍍膜科技協會 ,111年傑出青年獎

2022.10

Congratulations on associate professor Hsin-Yi Tiffany Chen received

Outstanding Young Scholar Award ,MRS-Taiwan Annual Meeting (2022)/中國材料科學學會 ,111年優秀年輕學者獎

2022.09

Congratulations on MS's student Ivy won "Poster Competition of College of Nuclear Science 2022,NTHU"

Topic: Support Effects On the Mechanisms of Nitrogen Activation by Ru Catalysts

2021.09

Congratulations on master's student Neil won "College Student Research Creativity Award of MOST in 2021"

Topic: Hydrogen Activation by Tailoring Mewl-Support Interactions Applied to NH3/H production: A DFT Study

2021.09

Congratulations on PhD's student Henry won "Popular Oral Presentation Award of T2CoMSA in 2021"

Topic: A DFT Study of the Effect of Degrees of Inversion on the Electronic Structure of Spinel NiCo2O4

2021.09

Congratulations on associate professor Hsin-Yi Tiffany Chen received New Faculty Research Award, NTHU, 2021 (國立清華大學110年新進人員研究獎)

2021.03

Congratulations on assistant professor Hsin-Yi Tiffany Chen and master's student Kai-Shiang Yang won "Green Chemistry Poster Paper Award of IUPAC in 2021"

Topic: Density Functional Theory Investigation of Hydrogen Activation on Ru/MgO Catalysts

2025.11

Congratulations to PhD's student Yves won "2025 MRS-Taiwan Annual Meeting - Zero Carbon Emission Techniques and Sustainable Materials - Best Poster Award "

Topic: Nitrogen Activation and Hydrogen Adsorption on Carbon Nanotube-Supported Ru catalysts: A DFT Study

2025.11

Congratulations to PhD Neil won "TACT 2025 Student Oral Presentation Competition - Excellence Awards"

Topic: Investigation of Surface Reconstruction Mechanisms Across Semiconductors, Metals, and Metal Oxides: a review

2025.11

Congratulations to PhD Justin won "TACT 2025 Student Best Poster Award - Best Poster Award Best Paper"

Topic: Mechanistic Insights into Ferroelectric Phase Stabilization of HZO on Nitrogen-Doped Amorphous Al₂O₃ Interfacial Layer

2025.11

Congratulations to associate professor Hsin-Yi Tiffany Chen and her domestic and international collaborators on their publication in Advanced Materials journal with IF = 26.8 ( Top 2.2% - JCI)

2025.9

Congratulations to undergraduate Stone won "2025 Poster Award of The College of Nuclear Science, National Tsing Hua University - Excellence Poster Presentation"

Topic: Comparison of Vacancy Formation and Interaction on Pristine and Defective Cu Surfaces: A DFT Study

2025.9

Congratulations to Master's student Ben won "2025 Poster Award of The College of Nuclear Science, National Tsing Hua University - Honorable Mention Poster Presentation"

Topic: Investigation on Morphotropic Phase Boundary in HfO2 -Based Ferroelectrics for Advanced High-k Dielectrics: A DFT Study

2025.8

Congratulations to associate professor Hsin-Yi Tiffany Chen for the research results of her collaborate with several research groups from UK being published in the Advanced Science journal with IF=30.8 (TOP 1.6%)

2025.8

Congratulations to associate professor Hsin-Yi Tiffany Chen for the research results of her collaboration with Prof. Chih-Hao Lee and Brookhaven National Laboratory (BNL), USA being published in the Advanced Science journal with IF=14.1 （TOP 7.1%-JCI)

2025.8

Congratulations to Master's student Jenny for winning "The Annual Meeting of the Taiwan Theoretical and Computational Molecular Sciences Association 2025 - Outstanding Poster Presentation Award"

Topic: Investigation of the Stability of B5 Active Sites on Ru Nanocatalysts in NH3 Production: A DPMD & DFT Study

2025.8

Congratulations to Master's student Matt for winning "The Annual Meeting of the Taiwan Theoretical and Computational Molecular Sciences Association 2025 - Honorable Mention Poster Presentation"

Topic: DFT Investigation on Piezo-catalytic Nitrogen Reduction Reaction using g-C3N4 Supported Single Atom Catalysts

2025.7

Congratulations to associate professor Hsin-Yi Tiffany Chen for winning“2025 QSCP Promising Scientist Prize of CMOA.”

2025.6

Congratulations to PhD's student Yves for winning“2025 NES & AES 3MT English Research Presentation Competition BRONZE AWARD"

Topic: The mechanisms of enhanced ammonia activation and decomposition on MgO(111)-supported catalyts from first principles calculations

2025.6

Congratulations to associate professor Hsin-Yi Tiffany Chen for the research results of her collaboration with the team from the Department of Materials Science of National Tsing Hua University being published in the Nano Energy journal with IF=17.1 (TOP 5.8%)

2025.6

Congratulations to PhD's student Terry for winning“2025 ICEC Certificate for Young Talent Label.”

https://www.icec2025.com/

2025.6

Congratulations to PhD's student Neil for winning“2025 Taiwan International Conference on Catalysis - Student Poster Competition - Best Poster Award.”

Topic: Mechanisms understanding of hydrogen spillover on various supported transition metals: A DFT study

2025.6

Congratulations to Master's student Jenny for winning“2025 Taiwan International Conference on Catalysis - Student Poster Competition - Honorable Mention.”

Topic: Understanding of the Stability of Ru Nanocatalysts & B5 Active Sites in NH3 Production：A combined DPMD and DFT Study

2025.4

Congratulations to associate professor Hsin-Yi Tiffany Chen for winning“2024 Ta-You Wu Memorial Award.”

2025.4

Congratulations to associate professor Hsin-Yi Tiffany Chen for winning“Taiwan Catalysis Society - Outstanding Research Paper Award.”

2025.1

Congratulations to Henry1 (PhD's student) for winning“NSC's Thousand Mile Horse Scholarships for Doctoral Students to Research Abroad.”

2025.1

Congratulations to Justin (Undergraduate student) for winning“114 Doctoral Research Fellowship Pilot Program - NSC Selection Category $40,000 per month for 3 years”

2025.1

Congratulations to Kent (PhD's student) for winning“2025 Physics Annual Meeting Optoelectronics/Semiconductors Group Poster Presentation”

Topic: Mechanistic Understanding of Enhancing Photoluminescence Intensity through CsPbI3 QDs -WS2 Heterostructures: A DFT Study

2026.1

Congratulations to associate professor Hsin-Yi Tiffany Chen and her collaborative research with the Department of Materials Science and Engineering at National Yang Ming Chiao Tung University on their publication in Small Methods journal with IF=9.1 (TOP 14.8%)

4 poster awards! Neil, Henry 3, Justin, and Mars in Nuclear Science College Poster Competition.	Farewell dinner All the best to Henry 2 & Hao for their future careers in TSMC!	T2CoMSA conference 2024 Congratulations to Jeff and Justin on winning poster awards!!	Lab trip to Xitou Thank Prof. Tiffany for the 3D2N nature experience!
Best proposal award for Neil! 2024 UTokyo - NTHU Summer Camp	Conference in Lyon, France! Yves & Neil presented posters in 18th International Congress on Catalysis	Best oral presentation for Yves! Taiwan International Conference on Catalysis (TICC)

Recruitment

We need Postdoc, Research Assistant and PhD!

Welcome people with the following skills to contact us!

Project or publication experience
Basic materials simulation computing skills or above
Basic background knowledge of energy materials, (surface science mechanisms, applications in the field of green energy catalysis, 2D thin film materials, energy storage materials, hydrogen storage and battery applications)
Ability or knowledge of descriptor development

We need Master, Undergraduate Students!

Anyone who is interested or wants to know more is welcome to contact us!

About us

Contact us!

Email: hsinyi.chen@mx.nthu.edu.tw

Office: ESS building R513 (工科舊館513室)

Tel: 03-5715131 #34248

Lab: ESS building R519W (工科舊館519W室)

Tel: 03-5715131 #34288

ESS building R522E (工科舊館522E室)

Tel: 03-5715131 #35821

ESS building R523E (工科舊館523E室)

Tel: 03-5715131 #34328

Energy Materials Modelling Group

Department of Engineering and System Science (ESS),
College of Semiconductor Research (CoSR),
Department of Materials Science and Engineering (MSE),
National Tsing Hua University (NTHU), Taiwan

Welcome to EMMG lab

2025.07

2024.09

2024.09

2024.08

2024.08

2024.08

2024.08

2024.07

2024.07

NEWS

Congratulations on Master's student Steven won "Applied Chemistry Research Thesis Award of 2023 Chemistry National Meeting"

Congratulations on Master's student Ivy won "Poster Competition of 2023 Annual Meeting of the Physical Society of Taiwan"

4 poster awards!

Neil, Henry 3, Justin, and Mars in Nuclear Science College Poster Competition.

Farewell dinner

All the best to Henry 2 & Hao for their future careers in TSMC!

T2CoMSA conference 2024

Congratulations to Jeff and Justin on winning poster awards!!

Lab trip to Xitou

Thank Prof. Tiffany for the 3D2N nature experience!

Best proposal award for Neil!

2024 UTokyo - NTHU Summer Camp

Conference in Lyon, France!

Yves & Neil presented posters in 18th International Congress on Catalysis

Best oral presentation for Yves!

Taiwan International Conference on Catalysis (TICC)

Recruitment

About us

Contact us!

101, Section 2 Kuang Fu Road, Hsinchu,Taiwan 30013 | Department of Engineering and System Science | National Tsing Hua University

大學之道，在明明德，在親（新）民，在止於至善。

Website update: 2026-01-28

Energy Materials Modelling Group

Department of Engineering and System Science (ESS), College of Semiconductor Research (CoSR), Department of Materials Science and Engineering (MSE), National Tsing Hua University (NTHU), Taiwan

Welcome to EMMG lab

2025.07

2024.09

2024.09

2024.08

2024.08

2024.08

2024.08

2024.07

2024.07

NEWS

4 poster awards!

Neil, Henry 3, Justin, and Mars in Nuclear Science College Poster Competition.

Farewell dinner

All the best to Henry 2 & Hao for their future careers in TSMC!

T2CoMSA conference 2024

Congratulations to Jeff and Justin on winning poster awards!!

Lab trip to Xitou

Thank Prof. Tiffany for the 3D2N nature experience!

Best proposal award for Neil!

2024 UTokyo - NTHU Summer Camp

Conference in Lyon, France!

Yves & Neil presented posters in 18th International Congress on Catalysis

Best oral presentation for Yves!

Taiwan International Conference on Catalysis (TICC)

Recruitment

About us

Contact us!

101, Section 2 Kuang Fu Road, Hsinchu,Taiwan 30013 | Department of Engineering and System Science | National Tsing Hua University

大學之道，在明明德，在親（新）民，在止於至善。

Website update: 2026-01-28

Department of Engineering and System Science (ESS),
College of Semiconductor Research (CoSR),
Department of Materials Science and Engineering (MSE),
National Tsing Hua University (NTHU), Taiwan