Advances in computational chemistry and catalysis: honouring Jumras Limtrakul's 72^nd birthday

Thana Maihom

Thana Maihom received his PhD in Chemistry from Kasetsart University, Bangkok, in 2013 under the supervision of Professor Dr Jumras Limtrakul. During his doctoral studies, he was a visiting researcher in 2012 at the Institute of Ion Physics, University of Innsbruck, Austria, working with Professor Dr Michael Probst. In 2014, he joined the Division of Chemistry, Department of Physical and Material Sciences, Faculty of Liberal Arts and Science, Kasetsart University, Kamphaeng Saen Campus, as a lecturer. His research focuses on the integration of computational modeling, quantum chemical simulations, and machine learning to advance the rational design of nanomaterials for catalysis and energy storage applications.

Chularat Wattanakit

Chularat Wattanakit is an Associate Professor at the Vidyasirimedhi Institute of Science and Technology (VISTEC), Thailand. She received her BSc in Chemistry (First Class Honors) from Kasetsart University and PhD in Chemistry in the frame of a cotutelle thesis between Kasetsart University under the supervision of Professor Dr Jumras Limtrakul, and the University of Bordeaux, France, under the supervision of Professor Dr Alexander Kuhn. She subsequently carried out postdoctoral research under the supervision of Professor Dr Mizuki Tada at Nagoya University, Japan, before joining VISTEC in 2015. Her research focuses on porous materials, heterogeneous catalysis, and electrosynthesis, with particular emphasis on biomass conversion, CO2 utilization, and chiral electrocatalysis. Her work has received numerous distinctions, including the L’Oreal-UNESCO For Women in Science Fellowship and the Young Scientist Award under the Patronage of His Majesty the King.

This themed issue is dedicated to Professor Jumras Limtrakul in recognition of his lifetime of scientific achievements. Over a remarkable career spanning more than four decades, he has played a key role in the advancement of several perspectives, for example, his outstanding contributions to physical chemistry, chemical physics, computational and theoretical chemistry, molecular design and catalysis. In particular, he clearly demonstrated remarkable dedication to academic mentorship through devoted guidance of several Master/PhD students and early-career researchers, who are now continuing his substantial contributions to research and innovation. To honor Professor Limtrakul for his distinguished contributions to science, this issue features 25 papers authored by his former students, scientific colleagues, and friends, all coming together to celebrate Professor Limtrakul's enduring legacy.

Beyond his scientific achievements, Professor Limtrakul is most recognized as the founding president of the Vidyasirimedhi Institute of Science and Technology (VISTEC), a research intensive, postgraduate science and technology institute in Thailand. Under his visionary leadership, VISTEC was established as a world-class academic institution with a mission to create high-impact research and nurture future leaders in science, engineering, and innovation. Most importantly, he currently holds the title of President Emeritus of VISTEC, continuing his mission of advancing Thai science beyond any official role.

Born in Hua Hin, his beautiful and rigorous research journey truly began and stood out after earning a Dr rer. nat. from the University of Innsbruck, Austria. He subsequently worked as a postdoctoral researcher at the Institute of Physical Chemistry and Electrochemistry, the University of Karlsruhe, Germany, which broadened his global experience. Later, he was appointed to a Visiting Professorship at the University of Bordeaux, France, where he taught molecular spectroscopy in relation to nanotechnology. After his return to Thailand, he embarked on a crucial mission of establishing research institutes that would create and cultivate new researchers, recognizing that encouraging the country's human capital and research capacity is essential to its future. His remarkable journey began modestly, with one empty room and two graduate students, when he established the Physical Chemistry Master's program and the Laboratory for Computational and Applied Chemistry (LCAC) at Kasetsart University. Over thirty years, he transformed this foundation into a network of world-class research institutions, from establishing the Laboratory for Computational and Applied Chemistry to founding the Nanotechnology Center at Kasetsart University, now recognized as a Center of Excellence under Thailand's National Nanotechnology Center (NANOTEC).

Professor Limtrakul, a pioneering scientist in physical and theoretical chemistry, catalysis, and nanotechnology, has been a prolific researcher with over 400 scientific publications in many prestigious journals such as Physical Chemistry Chemical Physics, Chemical Communications, Angewandte Chemie, Nature Communications, Nature Nanotechnology, Journal of Physical Chemistry, Inorganic Chemistry, and Proceedings of the National Academy of Sciences. His research has significantly contributed to both fundamental science and practical applications, ranging from molecular modeling of catalytic mechanisms to the rational design of nanoporous materials. His achievement is reflected by the many prestigious awards that he has received, for example the Thailand Outstanding Scientist Award, National Distinguished Researcher Awards, Thailand Researcher Senior Scholars, the NSTDA Chair Professor, the National Outstanding Person, Outstanding Lecturer Awards from the Council of University Faculty Senate of Thailand (CUFST), the Alexander von Humboldt-Award for Scientific Research from the German Research Foundation, Research Award of the American Chemical Society's Division of Petroleum Chemistry.

The contributions in this themed issue reflect Professor Limtrakul's broad research interests, highlighting recent advances in physical chemistry, chemical physics, computational chemistry, machine learning, and molecular and industrial catalysis through the close integration of experimental and theoretical approaches. For example, density functional theory (DFT) was employed to investigate carbon dioxide adsorption and activation on molybdenum carbide clusters supported on graphene, illustrating the structural and electronic roles of carbon supports in designing tailored carbon-supported molybdenum carbide catalysts for carbon dioxide utilization (https://doi.org/10.1039/D5CP02714D). Furthermore, the mechanism of α-Fe₂O₃-supported Au-catalyzed silylation of ether C(sp³)–O bonds through a combined experimental and DFT approach was investigated (https://doi.org/10.1039/D5CP01973G). This work provides mechanistic insights and serves as a basis for developing novel supported metal catalyst systems for ether utilization. In addition, this issue also highlights how controlled nanocluster architecture and ligand dynamics govern catalytic reactivity at the molecular level using a precise icosahedral Au₁₃ nanocluster for phenylacetylene hydroamination (https://doi.org/10.1039/D5CP03444B). Another work addresses a wide range of catalytic applications, including ammonia synthesis, Oxygen Evolution Reaction (OER), Oxygen Reduction Reaction (ORR), methane reforming, H₂ production, and CO₂ valorization. Last but not least, an unconventional contribution also illustrates smartphone light-driven electrocatalytic polymerization of 3,4-alkoxythiophenes, achieving wireless and kinetically controlled polymer synthesis via the photoelectric effect of light-emitting diodes (https://doi.org/10.1039/D5CP03956H).

We sincerely thank all the authors for their high-quality contributions and the Physical Chemistry Chemical Physics editorial team for their support in bringing this special issue to publication. We hope that this collection honors Professor Jumras Limtrakul, highlights his impact on the computational chemistry and catalysis communities, and serves as a valuable reference for the field.

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