The 2025 Nobel Prize in Chemistry was awarded to Susumu Kitagawa (Kyoto University, Japan), Richard Robson (University of Melbourne, Australia), and Omar M. Yaghi (University of California, Berkeley, USA) for their pioneering work on metal–organic frameworks (MOFs)—a field that has yielded tens of thousands of compounds and transformed materials design.
Their discoveries established the principles of MOF construction, enabling tailored applications in carbon capture, catalysis, gas separation, water harvesting, and battery materials. The field continues to expand into covalent organic frameworks (COFs), where light elements form the framework instead of metal ions—further extending the potential for customized, high-performance materials.
Watch a short video demonstrating BIOVIA simulation of a Zr-MOF using machine-learned potentials:
Early Foundations of a Transformative Field
The field’s origins are described in Professor Robson’s personal account of the early days of research into crystal engineering of framework materials. The research evolved from the earliest suggestions in the 1970’s about constructing targeted polymers from pre-organized building blocks to the initial experiments in the mid-80’s and to the introduction of the name MOFs in the 90’s.
Professor Robson recalls:
In 1974, I was asked to build ball-and-stick models of basic inorganic structures for first-year lectures. It made me wonder—if we replaced the balls with molecules and the sticks with chemical bonds, could pre-organized, functionalized building blocks react on their own to form extended, targeted networks?
It was hard to predict back then how much more sophisticated crystal modeling would become, and what an important contribution modeling and simulation would make to the field of MOF research.
Simulation: The Key to Unlocking MOF Potential
Developing new MOFs requires a vast experimental toolkit—PXRD, FTIR, gas sorption, solid-state NMR, and more. Yet these techniques are most powerful when paired with computational experimentation, especially atomistic simulations, which are now essential for predicting performance, guiding synthesis, and interpreting complex data.
Professors Kitagawa and Yaghi have made simulation central to their work, combining classical and quantum methods to reveal structure–property relationships and advance MOF and COF design. BIOVIA Materials Studio and Pipeline Pilot have been key enablers of this computational approach.
For example, a recent paper in Advanced Theory and Simulations (Kitagawa, 2025) describes MOF–metal oxide chemiresistive sensors for early disease detection via human breath analysis. Using BIOVIA Forcite and Pipeline Pilot, researchers developed a high-throughput computational workflow to evaluate sensing performance—suggesting that such MOF-based sensors could one day help identify biomarkers for lung cancer.
Modeling Flexible MOFs: Insights into Molecular Behavior
An important contribution from Professor Kitagawa, according to the Nobel Prize citation, is his work on designing flexible MOFs. An example of such research is in the paper in ACS Applied Materials & Interfaces; Prof. Kitagawa, (2022). The authors reported a unique structural response of a flexible Zn-MOF caused by acetylene adsorption. Density functional theory calculations using BIOVIA DMol3 solver helped to understand the energetics and related changes of electronic structure caused by the adsorption process. Molecular modeling is essential in explaining the mechanism of the simultaneous ligand rotation and framework expansion.
COFs: Designing Crystalline Organic Networks
COFs materials offer an additional range of potential applications, and Professor Kitagawa is extremely active in this area, too. Covalent organic frameworks are crystalline organic polymers with periodic structure and tunable functionality, which exhibit potential as a unique ion conductor/transporter. The paper in Journal of the American Chemical Society; Prof. Kitagawa, (2018) describes the use of a COF as a medium for all-solid-state Li+ conductivity. In this work, BIOVIA Materials Studio was used to construct a structural model of a COF, and MS Forcite and Reflex Plus modules were used for Pawley refinement of the structure based on the experimental X-ray diffraction data.
A similar approach to solving COF structures from experimental X-ray diffraction data was used by Prof Yaghi as described in, for example, his paper on ester-linked crystalline covalent organic frameworks; Prof. Yaghi, 2020. The authors used the BIOVIA Materials Studio Reflex module for Pawley refinement of the PXRD data. The complex structures of solvated and activated COFs were solved taking into account the full effects of crystallite size effects, lattice strain broadening, and peak asymmetry. Visualization of the structures in Materials Studio is essential in understanding the topology of these novel COFs. With these structural insights, the authors can explain markedly different crystallinity and framework rigidity between different families of newly-generated structures.
From Gas Separation to Advanced Molecular Design
COF structures can be functionalized to fine-tune desired properties. For example, the paper in The Journal of Physical Chemistry C; Prof. Kitagawa, (2022) shows a COF with discriminative adsorption of acetylene and carbon dioxide. An array of BIOVIA modeling tools was applied to explain the observed behavior. The Sorption grand canonical Monte Carlo module was used to generate an adsorption field for small molecules in the crystal structure that was optimized by the BIOVIA DMol3 solver. The BIOVIA CASTEP solver generated atomistic configurations for adsorbed molecules, and the BIOVIA CASTEP NMR module produced characteristic chemical shifts for the candidate structures. The combination of these tools with experimental measurements creates a reusable workflow for systematic improvement of COFs for gas separation applications.
Prof Yaghi’s recent collaborative paper, (2025) applied BIOVIA Materials Studio Forcite solver and Reflex module to a completely novel work based on the COF technology. This paper showed how to generate unusual organic macrocycles by excising them from COF structures. It is essential to understand the arrangement of molecules in the original COF to be able to cleave out desirable macromolecules. Forcite was used to find low energy configurations of molecules in COFs, followed by the Pawley refinement of the PXRD data using Reflex. The result is the clip-off approach to chemistry as a way of producing previously inaccessible macromolecules.
Supporting the Next Generation of Materials Innovation
This research illustrates how simulation tools like BIOVIA Materials Studio and Pipeline Pilot support today’s breakthroughs in MOF and COF science—spanning design, optimization, and performance prediction. The Nobel Prize recognition not only honors the vision of Professors Kitagawa, Robson, and Yaghi, but also highlights the critical role of virtual twins in advancing modern chemistry.
As the field continues to evolve, BIOVIA remains committed to supporting the global materials science community with cutting-edge modeling and data science solutions that drive the next generation of breakthroughs.
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Dr. Victor Milman is a BIOVIA R&D Scientific Application Director and Head of BIOVIA Science Council. With a doctorate in solid state physics from The Ukrainian Academy of Sciences, Dr. Milman has contributed to the development of CASTEP, a revolutionary code for quantum-mechanical modeling of materials and has over 200 peer-reviewed publications with an h-index of 44.