High-performance scientific computing can compute molecule ground-state energy
Peer-Reviewed Publication
Updates every hour. Last Updated: 16-Aug-2025 02:11 ET (16-Aug-2025 06:11 GMT/UTC)
Kenneth Merz, PhD, of Cleveland Clinic's Center for Computational Life Sciences and a team are exploring how quantum computers can work with supercomputers to better simulate molecule behavior.
Simulating large molecule stability and behavior requires more time and power than is possible on even the most advanced supercomputer. Dr. Merz and his team developed a strategy for overcoming this barrier by combining the power of a quantum computer with the accuracy of a supercomputer in a study published in the Journal of Chemical Theory and Computation.
In the first and only reconstruction of ocean pH ever carried out, new research from the University of St Andrews and the University of Birmingham has discovered that a rapid acidification of oceans, due to a massive and sudden rise in atmospheric CO2, caused a mass extinction event 201 million years ago.
Microwave-assisted catalytic reactions are considered energy-efficient and have attracted attention in various chemical processes. This is due to the selective and rapid heating of target materials or species, which is especially beneficial for highly endothermic reactions such as Dry Reforming of Methane (DRM)—a promising reaction for utilising methane and carbon dioxide. At present, reaction mechanisms and kinetic advantages under microwave irradiation remain limited. In this study, we applied Steady-State Isotopic Transient Kinetic Analysis (SSITKA) to elucidate the advantages of microwave heating. We successfully revealed that the microwave activation induces the formation of reactive coke, enhancing the rate of DRM. This work was published in the journal Industrial Chemistry & Materials on Jun 12.
Magnetic micropillar arrays, made from magnetic composite materials, can change their shape under a magnetic field. However, conventional micropillar arrays can only retain their shape temporarily when the magnetic field is active. In a recent study, researchers developed novel disulfide-based covalent adaptable networks (DS-CANs), which allow shape fixation through exposure to ultraviolet light at room temperature or upon heating. The DS-CAN-based magnetic micropillar arrays, therefore, support reversible, on-demand, and contactless shape reconfiguration.
Volatile air pollutants such as nitrogen dioxide and ozone are only monitored loosely in the EU. Separate devices are used for each individual pollutant, and real-time monitoring is not possible. Birgitta Schultze-Bernhardt from the Institute of Experimental Physics at Graz University of Technology (TU Graz) would like to simplify and significantly improve these measurements. In her MULTI TRACE research project, she is developing a portable device that can determine the concentration of several gaseous pollutants in ambient air with the utmost accuracy within fractions of a second. The heart of the system is a laser-based dual-comb spectrometer, which Birgitta Schultze-Bernhardt developed with funding from an ERC Starting Grant in the predecessor project ELFIS. In order to take the technology closer to real-world application, the European Research Council is funding the MULTI TRACE project for 18 months with a Proof of Concept Grant totalling 150,000 euros.