Yorktown Heights, NY – March 5, 2026 – International team of scientists at IBM (NYSE:) IBM), the University of Manchester, the University of Oxford, ETH Zurich, EPFL and the University of Regensburg have created and characterized a molecule unlike any previously known. The molecule is one whose electrons move through its structure in a corkscrew-like pattern, fundamentally changing its chemical behavior. Published today is sciencethis is the first experimental observation. semi-möbius electronic topology within a single molecule.
To scientists’ knowledge, no molecule with this topology has ever been synthesized, observed, or even formally predicted. Understanding this molecule’s behavior at the level of its electronic structure required something equally fundamental: high-fidelity quantum computing simulations.
This discovery advances science in two ways. In terms of chemistry, it shows that electronic topology – the properties that govern how electrons move through molecules – is not just present in nature, but can be intentionally manipulated. In the case of quantum computing, this is a concrete demonstration of a quantum simulation doing what it was designed to do. This means that they directly represent quantum mechanical behavior at the molecular scale, yielding scientific insights that would otherwise be out of reach.
“We first designed a molecule that we thought we could make, then we built it, and then we used quantum computers to validate that molecule and its unusual properties,” said Alessandro Curioni, IBM Fellow, Vice President, Europe and Africa, and Director, IBM Research Zurich. “This is a leap forward toward the dream that famous physicist Richard Feynman envisioned decades ago: to build a computer that can best simulate quantum physics and demonstrate that, as he said, ‘there’s plenty of room at the bottom.’ The success of this research marks a step towards this vision and opens the door to new ways of exploring our world and the matter within it. ”
Molecules you’ve never seen before
The molecule, which has the chemical formula C13Cl2, was assembled atom by atom at IBM from custom precursors synthesized at the University of Oxford, and individual atoms were removed one at a time using precisely calibrated voltage pulses under ultra-high vacuum at temperatures close to absolute zero.
Scanning tunneling and atomic force microscopy experiments, both pioneered by IBM, have been combined with quantum computing to reveal electronic structures that have no counterpart in the existing record of chemistry. The electronic structure has a 90 degree twist in each circuit, requiring four complete loops to return to the starting stage.
On the left, a scanning tunneling microscope image of the electron orbital density of the new semi-Moebius molecule. On the right is a simulated STM image of a molecule’s orbital density created using an IBM quantum computer.
This semi-Möbius topology is qualitatively different from any previously known molecule and can reversibly switch between clockwise twisted, counterclockwise twisted, and untwisted states. This shows that electronic topology is not a property to be discovered, but one that can now be intentionally manipulated under certain conditions.
Disruptive scientific tools: quantum-centric supercomputing
The scientists in this experiment created a molecule that never existed before. Now they needed to figure out why it worked, a challenge for traditional computers. The electrons in C₁₃Cl₂ interact in a deeply intertwined manner, each affecting all the other electrons simultaneously. Modeling their behavior requires tracking all possible configurations of their interactions at once, and the computational demands grow exponentially and can quickly overwhelm classical machines.
Quantum computers are inherently different because they operate according to the same quantum mechanical laws that govern electrons in molecules and can represent these systems directly rather than approximating them. They “speak” the same basic language as the materials they were created to study, and that distinction, once primarily theoretical, can now contribute to concrete scientific results.
This capability offers great potential for quantum computers to support real-world experiments with quantum-centric supercomputing workflows. By integrating quantum processing units (QPUs), CPUs, and GPUs, quantum-centric supercomputing allows complex problems to be broken down into multiple parts and tailored and solved according to the strengths of each system, achieving something that no single computing paradigm alone can achieve.
Utilizing IBM quantum computers within such a workflow, the team discovered helical molecular orbitals of electronic bonds, a vestige of a semi-Möbius topology. Additionally, quantum computing simulations helped reveal the mechanism behind the formation of an unusual topology called the helical pseudo-Jahn-Teller effect.
This achievement builds on IBM’s long legacy in nanoscale science. The scanning tunneling microscope (STM) was invented at IBM in 1981, and IBM scientists Gerd Binnig and Heinrich Rohrer won the Nobel Prize in 1986. Its creation allowed researchers to image surfaces atom by atom. In 1989, IBM scientists developed the first reliable method for manipulating individual atoms. Over the past few decades, the IBM team has extended these techniques to build and control increasingly exotic molecular structures.
Quotes from researchers
Dr. Igor Rončević, Co-author of the paper, Lecturer in Computational and Theoretical Chemistry, University of Manchester:
“Chemistry and solid state physics advance by finding new ways to control matter. In the second half of the 20th century,th In the century, substitution effects were very popular. For example, researchers investigated how the potency of a drug or the elasticity of a material changes when replacing methyl with chlorine. The turn of the century brought spintronics, introducing electron spin as a new degree of freedom and revolutionizing data storage. Our research now shows that topology can also act as a switchable degree of freedom, opening new powerful routes for controlling material properties.
“The non-trivial topology of this molecule, and the exotic behavior of many other systems, arise from the interactions between their electrons. It is very difficult to simulate electrons on classical computers. Ten years ago they could accurately model 16 electrons, but now they can model up to 18. Quantum computers are naturally suited to this problem because their building blocks, qubits, are quantum objects that reflect electrons. IBM Using quantum computers, it is now possible to: ” But the most interesting thing is that quantum hardware is advancing rapidly and the future is quantum. ”
Co-author of the paper, Dr. Harry Anderson, Professor of Chemistry, University of Oxford:
“It is noteworthy that we have already shown that the Lewis structure of C13Cl2 is chiral, as confirmed by experiments and quantum chemical calculations. It is also surprising that the enantiomers can be interconverted by applying voltage pulses from the probe tip.”
Co-author of the paper, Dr. Jascha Repp, professor of physics at the University of Regensburg:
“I’m really excited to be part of a project where quantum hardware is not just a demonstration, but does real science. It’s interesting that small molecules can have such complex electronic structures that are difficult to simulate classically and that are mind-twistingly twisted and bizarre.”
For more information about this study, please see the following blog: Quantum simulates the properties of the first semi-Möbius molecule designed by IBM and researchers.
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IBM Communications
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Dave Mosher
IBM Research
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