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Jer-Lai Kuo

Research Fellow

Jer-Lai Kuo
Email: jlkuo[at]gate.sinica.edu.tw
Office: R361
Tel: +886-2-2362-4961
Lab: 421
Lab Tel: +886-2-2362-4954
Molecular and Material Modeling Lab

Research Interest

  • Structure and Properties of H-bonded Clusters
  • First-Principle Studies of Bulk Materials
  • Application of Artificial Intelligence in Material Discovery/Design
  • Order/Disorder Transitions in Ice

Research Overview

Dr. Jer-Lai Kuo’s laboratory team has developed “ab initio structure-search” and “ab initio anharmonic” algorithms that can directly compute the molecular structures of chemical systems and the physical picture underlying their vibrational spectra. As shown in the figure on the right, two alcohol molecules—despite being in very different bonding environments—both display highly complex spectra between 2600 and 3200 cm-1, with a bandwidth of nearly 500 cm-1, arising from coupling between the O-H stretching vibration and other intramolecular vibrational quantum states. The lab’s computed results agree with spectra measured by experimental groups in Japan and Germany. Because Dr. Kuo’s first-principles calculations do not rely on empirical or fitted parameters, they can identify resonance conditions rapidly and accurately, and the group is actively expanding collaborations with multiple leading international experimental teams. In addition, Dr. Kuo has collaborated with the team of Dr. Chi-Kung Ni to use neural-network potentials (NNPs) to accelerate structure searches for complex saccharides and peptides by thousands of times, without sacrificing accuracy and without requiring experimental input, opening a new path for applying AI methods in this area.

figure

Education

  • B.S., Physics, 1995, National Taiwan University, Taiwan
  • M.S., Physics, 1997, National Taiwan University, Taiwan
  • Ph.D., Chemical Physics, 2003, Ohio State University, USA

Professional History

  • Postdoctoral Fellow, University of Pennsylvania, USA (2003.1)
  • Assistant Professor, Nanyang Technological University, Singapore (2004.12)
  • Associate Research Fellow, Institute of Atomic and Molecular Science, Academia Sinica, Taiwan (2009.4)
  • Research Fellow, Institute of Atomic and Molecular Science, Academia Sinica, Taiwan (2014.3–)

Awards & Honors

  • Young Research Award, School of Physical & Mathematical Science, Nanyang Technological University, Singapore (2008)
  • Young Research Award, Foundational For Advancement of Outstanding Scholarship, Taiwan (2009)
  • Distinguish Lectureship Award in Physical Chemistry by Chemical Society of Japan, March 2011
  • Career Development Award, Academia Sinica, Jan 2011
  • Distinguish Lectureship Award in Theoretical Chemistryby Chemical Society of Japan, March 2012
  • Junior Researcher Award, Academia Sinica, June 2012
  • Young Scholars' Creativity Award, Foundational for Advancement of Outstanding Scholars, Taiwan, July 2013
  • Promsing Scientist Award of CMOA, France, December 2013
  • Young Scholar Award, Shui-Mu Foundation of Chemistry, Taiwan, April 2014
  • Mid-career Award, Asian Consortium on Computational Materials Science, Japan, September 2016
Selected Publications
  1. Po-Jen Hsu, Kun-Lin Ho, Sheng-Hsieng Lin, and Jer-Lai Kuo, ''Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters: From empirical model to density functional theory'', Phys. Chem. Chem. Phys., 19, 544 (2017)
  2. Jake A. Tan, Jheng-Wei Li, Cheng-chau Chiu, Hai Thi Huynh, and Jer-Lai Kuo, ''Tuning the Vibrational Coupling of H3O+ by Changing Its Solvation Environment '', Phys. Chem. Chem. Phys., 18, 30721–30732 (2016)
  3. Kun-Lin Ho, Lo-Yun Lee, Marusu Katada, Asuka Fujii, and Jer-Lai Kuo, ''An Ab-Initio Anharmonic Approach to Study Vibrational Spectra of Small Ammonia Clusters'', Phys. Chem. Chem. Phys., 18, 30498–30506 (2016)
  4. Amol Deshmukh, Cheng-chau Chiu, Yun-Wen Chen, and Jer-Lai Kuo, ''Tunable Gravimetric and Volumetric Hydrogen Storage Capacities in Polyhedral Oligomeric Silsesquioxane Frameworks'', ACS Applied Materials & Interfaces, 8, 25219–25228 (2016)
  5. Darwin B. Putungan, Shi-Hsin Lin, and Jer-Lai Kuo, ''Metallic VS2 monolayer polytypes as potential Sodium ion battery anode via ab-initio random structure searching'', ACS Applied Materials & Interfaces, 8, 18754–18762 (2016)
  6. Tzu-Jen Lin, Cheng-Rong Hsing, Ching-Ming Wei and Jer-Lai Kuo, ''Structure Prediction of the Solid Forms of Methanol: An Ab Initio Random Structure Searching Approach'', Phys. Chem. Chem. Phys., 18, 2736 (2016)
  7. Jake A. Tan and Jer-Lai Kuo, ''Strong and Sensitive Coupling in the Intermolecular Proton Bond: The Case of (MeOH)2H+'', J. Phys. Chem. A., 119, 11320–11328 (2015)
  8. Jheng-Wei Li, Masato Morita, Kaito Takahashi, and Jer-Lai Kuo, ''Features in Vibrational Spectra Induced by Ar-tagging for H3O+Arm, m=0-3'', J. Phys. Chem. A., 119, 10887–10892 (2015)
  9. Ying-Cheng Li, Toru Hamashima, Ryoko Yamazaki, Tomohiro Kobayashi, Yuta Suzuki, Kenta Mizuse, Asuka Fujii, and Jer-Lai Kuo, ''Hydrogen-bonded ring closing and opening of protonated methanol clusters H+(CH3OH)n (n = 4 - 8) with the inert gas tagging'', Phys. Chem. Chem. Phys., 17, 22042-22053 (2015)
  10. Darwin Barayang Putungan, Shi-Hsin Lin, and Jer-Lai Kuo, ''First-principles examination of conducting monolayer 1T′-MX2 (M = Mo, W; X = S, Se, Te): Promising catalysts for hydrogen evolution reaction and its enhancement by strain'', Phys. Chem. Chem. Phys., 17, 21702-21708 (2015)
  11. Liang-Chun Liu and Jer-Lai Kuo, ''A LAMMPS implementation of volume-temperature replica exchange molecular dynamics'', Communication of Computational Physics, 189, 119-127 (2015)
  12. Yun-Wen Chen, Yaojun Du, and Jer-Lai Kuo, ''The Removal of Water Adsorbates on GaN Surfaces via Hopping Processes and with the Aid of a Pt4 Cluster – an Ab Initio Study'', J. Phys. Chem. C, 118, 20383 (2014)
  13. E-P Lu, P-R Pan, Ying-Cheng Li, Ming-Kang Tsai, and Jer-Lai Kuo, ''Structural evolution and solvation of the OH radical in ionized water radical cations (H2O)n+, n = 5-8'', Phys. Chem. Chem. Phys., 16, 18888 (2014)