Rangsiman Ketkaew

Ph.D. Student in Theoretical Chemistry at UZH

About Me

RK I am a Ph.D. student in theoretical and computational chemistry group at Department of Chemistry, University of Zurich, Switzerland. My current research relies on atomistic simulation with ab initio molecular dynamics (based on density functional theory) and enhanced sampling techniques (metadynamics) of condensed phased system (soft matter and solid/liquid interface). I am now interested in applying machine learning and graph theory to develop highly efficient collective variables for finding configurational space of chemical reaction/transformation and calculating free energy surface. I am also working on quantum chemistry with emphasis on (diabatic) intramolecular electron transfer in transition metal complexes for catalyst design. My interest also extends to the development (and improvement) of open-source software. I am currently a member of LightChEC and NCCR Catalysis advised by Prof. Sandra Luber.

Before Zurich, I was a consultant at the New Equilibrium Biosciences working on cloud computing and computational chemistry. I helped the team design and setup AWS infrastructures for performing high-performance molecular dynamics simulations and training neural network models for developing specific-purpose molecular force fields for studying intrinsically disordered proteins (IDP) structures. In 2016, I won the royal winner award of Thailand Computational Chemistry Challenge (TCCC) organized jointly by UBE Corporation and Department of Chemistry, Chulalongkorn University, where I used the dissipative particle dynamics (DPD) technique to investigate the mechanical properties of crosslinking-polyisoprene (natural rubber) reinforced by single-walled carbon nanotube (SWCNT).

In 2016 and 2019, I received Bachelor's and Master's degrees respectively from Thammasat University, Thailand, where I focused on several research topics in computer modeling ranging from density functional theory to multiscale (coarse-grained model) simulation under the supervision of Prof. Yuthana Tantirungrotechai. During my education at that time, I received the NCTU Taiwan Elite International Internship scholarship and worked at NCTU in the research group of Prof. Jen-Shiang K. Yu in 2015 and 2018, respectively.

I have been volunteering as a member of the organizer of many conferences and events, working in both of software developer community to scientific and chemistry association. I was part of the organizer of PyCon APAC 2019 and PyCon Thailand 2021. In 2021, I was the academic team leader of Thailand Machine Learning for Chemistry Challenge (TMLCC) (check this and this for more details of the competition).

I am also a self-taught programmer interested in learning tips & tricks and useful Linux commands, learning best practices for coding to increase the performance of codes, benchmarking high-performance supercomputers (and any electronic devices that contain processing units). In my free time, I enjoy writing a blog (like this one) and a book to share my experiences, preparing and teaching online courses (programming and physical chemistry) on my Youtube channel, playing Dota 2 - the most popular computer game in the world, cooking and eating (delicious) foods, playing table tennis and hiking on the mountain.


  1. Machine learning-assisted discovery of hidden states in expanded free energy space.
    R. Ketkaew, F. Creazzo, S. Luber. DOI: 10.1021/acs.jpclett.1c04004
  2. A concise review on recent developments of machine learning for the prediction of vibrational spectra. (selected as journal cover).
    R. Han, R. Ketkaew*, S. Luber. DOI: 10.1021/acs.jpca.1c10417
  3. Electronic Communication and Photoinduced Intramolecular Electron Transfer in Hybrid Ru(II)-Re(I) Complexes Using Eigenstate-Based and Diabatic-State-Based Models.
    R. Ketkaew. DOI: 10.26434/chemrxiv-2022-40c31-v3
  4. Closer look at inverse electron demand Diels-Alder and nucleophilic addition reactions on s-Tetrazines using enhanced sampling methods.
    R. Ketkaew, F. Creazzo, S. Luber. DOI: 10.1007/s11244-021-01516-y
  5. How ab initio molecular dynamics can change the understanding on transition metal catalysed water oxidation.
    M. Schilling, R. Ketkaew*, S. Luber. DOI: 10.2533/chimia.2021.195
  6. OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes (https://octadist.github.io).
    R. Ketkaew, Y. Tantirungrotechai, G. Chastanet, P. Guionneau, P. Harding, M. Marchivie, and D. J. Harding. DOI: 10.1039/D0DT03988H
  7. Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self-Avoiding Model on Mechanical Properties (selected as journal cover).
    R. Ketkaew and Y. Tantirungrotechai. DOI: 10.1002/mats.201700093
  8. Solvatomorphism and anion effects in predominantly low spin iron(iii) Schiff base complexes.
    T. Boonprab, P. Harding, K. S. Murray, W. Phonsri, S. G. Telfer, A. Alka ̧s, R. Ketkaew, Y. Tantirungrotechai, G. N. L. Jamesone, and D. J. Harding. DOI: 10.1039/C8DT02016G
  9. Microwave-assisted one-pot functionalization of metal-organic framework MIL-53(Al)-NH2 with copper(II) complexes and its application in olefin oxidation.
    T. Bunchuay, R. Ketkaew, P. Chotmongkolsap, T. Chutimasakul, J. Kanarat, Y. Tantirungrotechai, and J. Tantirungrotechai. DOI: 10.1039/C7CY01941F


PyCon Thailand 2019

ThaiPy Bangkok Meetup

Hack Zurich 2021


Hack Zurich 2020


Zurich, Switzerland
+41 44 63 54689


My CV is available in a short and full version.


Bash, Python, C++, Fortran, HTML/CSS,

Unix/Linux, Windows, Git, Vi

AWS Cloud and System administration