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                    <title>Phys.org news tagged with:theoretical chemistry</title>
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            <description>Phys.org internet news portal provides the latest news on science including: Physics, Nanotechnology, Life Sciences, Space Science, Earth Science, Environment, Health and Medicine.</description>

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                    <title>From cryogenic to red-hot: Optical temperature sensing from 77 K to 873 K</title>
                    <description>An international collaboration involving researchers from the University of Innsbruck has developed a novel luminescent material that enables particularly robust and precise optical temperature sensing across an exceptionally broad temperature range.</description>
                    <link>https://phys.org/news/2026-02-cryogenic-red-hot-optical-temperature.html</link>
                    <category>Condensed Matter</category>                    <pubDate>Wed, 04 Feb 2026 15:20:01 EST</pubDate>
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                    <title>Atomistic simulation software CP2K enables AI models</title>
                    <description>The CP2K open-source package is among the top three most widely used research software suites worldwide for simulating the behavior of atoms and molecules. Among other applications, CP2K plays an important role in generating data used to train artificial intelligence (AI)-based models that determine molecular energies and forces.</description>
                    <link>https://phys.org/news/2026-01-atomistic-simulation-software-cp2k-enables.html</link>
                    <category>Analytical Chemistry</category>                    <pubDate>Mon, 19 Jan 2026 14:47:22 EST</pubDate>
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                    <title>Computational method can calculate forces between large molecules with unprecedented accuracy</title>
                    <description>A puzzle in theoretical chemistry has been solved at TU Wien: A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy.</description>
                    <link>https://phys.org/news/2025-10-method-large-molecules-unprecedented-accuracy.html</link>
                    <category>Analytical Chemistry</category>                    <pubDate>Tue, 28 Oct 2025 08:53:04 EDT</pubDate>
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                    <title>Maxwell–Boltzmann distribution generalized to real gases</title>
                    <description>The Maxwell–Boltzmann distribution describes the probability distribution of molecular speeds in a sample of an ideal gas. Introduced over 150 years ago, it is based on the work of Scottish physicist and mathematician James Clerk Maxwell (1831–1879) and Austrian mathematician and theoretical physicist Ludwig Boltzmann (1844–1906).</description>
                    <link>https://phys.org/news/2025-07-maxwellboltzmann-generalized-real-gases.html</link>
                    <category>General Physics</category>                    <pubDate>Tue, 15 Jul 2025 07:20:06 EDT</pubDate>
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                    <title>Innovative method assembles charged molecular fragments for advanced thin-film applications</title>
                    <description>For the past five years, researchers at Leipzig University have been working on fundamentally new methods for selectively assembling gaseous, charged molecular fragments into new, complex molecules. The synthesized substances are deposited onto surfaces. This innovative process opens up new perspectives for applications in modern nanoelectronics and sensor technology. It also offers new avenues of research across various scientific disciplines—from catalyst research to medical applications.</description>
                    <link>https://phys.org/news/2025-06-method-molecular-fragments-advanced-thin.html</link>
                    <category>Nanomaterials</category>                    <pubDate>Mon, 23 Jun 2025 11:35:03 EDT</pubDate>
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                    <title>Sustainable, manganese-based phosphors show promise for white-light LEDs</title>
                    <description>Virtually all light-emitting diodes used today require phosphors based on so-called rare-earth elements, which are expensive and challenging to obtain. In a collaborative research project between Heinrich Heine University Düsseldorf (HHU) and the University of Innsbruck, chemists have now demonstrated that the element manganese is in principle also suitable for such applications.</description>
                    <link>https://phys.org/news/2025-06-sustainable-manganese-based-phosphors-white.html</link>
                    <category>Analytical Chemistry</category>                    <pubDate>Wed, 18 Jun 2025 12:02:09 EDT</pubDate>
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                    <title>Oxygen-stable biocatalyst from a thermophilic bacterium could boost hydrogen production</title>
                    <description>In the absence of air, microorganisms produce hydrogen using an enzyme called [FeFe]-hydrogenase, one of the most efficient hydrogen-producing biocatalysts known and a promising tool for green hydrogen energy. However, these enzymes are rapidly destroyed when exposed to air, which has so far limited their industrial use.</description>
                    <link>https://phys.org/news/2025-05-oxygen-stable-biocatalyst-thermophilic-bacterium.html</link>
                    <category>Biochemistry</category>                    <pubDate>Fri, 09 May 2025 12:46:03 EDT</pubDate>
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                    <title>Advances in hydrogen research: More efficient isotope separation in sight</title>
                    <description>The lightest of all elements, hydrogen, is in great demand due to its promising role as a sustainable resource in the energy transition. A team from Leipzig University and TU Dresden, as part of the Hydrogen Isotopes 1,2,3H Research Training Group, has made an important breakthrough in the efficient and cost-effective provision of isotopes.</description>
                    <link>https://phys.org/news/2024-09-advances-hydrogen-efficient-isotope-sight.html</link>
                    <category>Analytical Chemistry</category>                    <pubDate>Thu, 19 Sep 2024 11:15:04 EDT</pubDate>
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                    <title>Most of the glyphosate in European rivers may not come from farming, researchers suggest</title>
                    <description>A research team at the University of Tübingen has found that most glyphosate that ends up in European rivers likely does not come from herbicides, as previously assumed; instead, it may be the result of additives to detergents.</description>
                    <link>https://phys.org/news/2024-07-glyphosate-european-rivers-farming.html</link>
                    <category>Environment</category>                    <pubDate>Fri, 26 Jul 2024 11:26:04 EDT</pubDate>
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                    <title>Researchers discover important membrane transport mechanism in pathogenic bacteria</title>
                    <description>Some bacterial membrane transporters work almost like freight elevators to transport substances through the cell membrane into the interior of the cell. The transporter itself spans the bacterial membrane. Like a forklift, a soluble protein outside the bacterium transports the substance to the &quot;elevator&quot; and unloads its cargo there. The freight elevator transports it to the inside of the cell, in other words to another floor.</description>
                    <link>https://phys.org/news/2024-01-important-membrane-mechanism-pathogenic-bacteria.html</link>
                    <category>Cell &amp; Microbiology</category>                    <pubDate>Mon, 08 Jan 2024 11:23:03 EST</pubDate>
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                    <title>Charged &#039;molecular beasts&#039; as the foundation for new chemical compounds</title>
                    <description>Mass spectrometers are high-tech machines that play an important role in our society. They are highly sensitive analytical instruments that are indispensable in areas such as medical diagnostics, food quality control and the detection of hazardous chemical substances.</description>
                    <link>https://phys.org/news/2023-11-molecular-beasts-foundation-chemical-compounds.html</link>
                    <category>Analytical Chemistry</category>                    <pubDate>Fri, 03 Nov 2023 10:37:18 EDT</pubDate>
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                    <title>Researchers decipher role of triglycerides in cellular barrier of tuberculosis pathogen</title>
                    <description>Tuberculosis is a severe infectious disease that claims about 1.3 million lives annually world-wide. This dismal toll is caused by the notorious pathogen Mycobacteria tuberculosis, whose bitter success depends on its formidable cellular double barrier, which offers both protection from the host defense system and a terrain that mediates host-pathogen interactions during infection.</description>
                    <link>https://phys.org/news/2023-10-decipher-role-triglycerides-cellular-barrier.html</link>
                    <category>Cell &amp; Microbiology</category>                    <pubDate>Wed, 25 Oct 2023 10:59:42 EDT</pubDate>
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                    <title>How quantum light sees quantum sound</title>
                    <description>Researchers at the University of East Anglia have proposed a new way of using quantum light to &quot;see&quot; quantum sound.</description>
                    <link>https://phys.org/news/2023-10-quantum.html</link>
                    <category>Optics &amp; Photonics</category>                    <pubDate>Wed, 04 Oct 2023 10:44:03 EDT</pubDate>
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                    <title>Researchers investigate role of water molecules in formation of condensates in cells</title>
                    <description>In order to fulfill their function, biological cells need to be divided into separate reaction compartments. This is sometimes done with membranes, and sometimes without them: the spontaneous segregation of certain types of biomolecules leads to the formation of so-called condensates. Why and under which circumstances they form is currently being researched.</description>
                    <link>https://phys.org/news/2023-10-role-molecules-formation-condensates-cells.html</link>
                    <category>Cell &amp; Microbiology</category>                    <pubDate>Mon, 02 Oct 2023 10:01:21 EDT</pubDate>
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                    <title>Study offers improved air pollution understanding in China</title>
                    <description>Air pollution in China is generated from many sources and interacts chemically and physically within the atmosphere in ways that can be difficult to predict. The concept of the Air Pollution Complex was created to address the underlying complexity of air pollution, and scientists have just recently developed a framework to apply the most current research to air pollution prediction and mitigation strategies.</description>
                    <link>https://phys.org/news/2023-06-air-pollution-china.html</link>
                    <category>Environment</category>                    <pubDate>Thu, 15 Jun 2023 15:11:04 EDT</pubDate>
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                    <title>Swedish quantum computer applied to chemistry for the first time</title>
                    <description>There are high expectations that quantum computers may deliver revolutionary new possibilities for simulating chemical processes. This could have a major impact on everything from the development of new pharmaceuticals to new materials. Researchers at Chalmers University have now, for the first time in Sweden, used a quantum computer to undertake calculations within a real-life case in chemistry.</description>
                    <link>https://phys.org/news/2023-04-swedish-quantum-chemistry.html</link>
                    <category>Analytical Chemistry</category>                    <pubDate>Thu, 20 Apr 2023 10:38:03 EDT</pubDate>
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                    <title>Chemists propose ultrathin material for doubling solar cell efficiency</title>
                    <description>Solar power technologies, which use solar cells to convert sunlight to electricity or storable fuels, are gaining momentum in a world looking beyond fossil fuels for its energy needs.</description>
                    <link>https://phys.org/news/2023-04-chemists-ultrathin-material-solar-cell.html</link>
                    <category>Analytical Chemistry</category>                    <pubDate>Tue, 18 Apr 2023 09:48:12 EDT</pubDate>
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                    <title>Researchers publish 31,618 molecules with potential for energy storage in batteries</title>
                    <description>Scientists from the Dutch Institute for Fundamental Energy Research (DIFFER) have created a database of 31,618 molecules that could potentially be used in future redox-flow batteries. These batteries hold great promise for energy storage. Among other things, the researchers used artificial intelligence and supercomputers to identify the molecules&#039; properties. Today, they publish their findings in the journal Scientific Data.</description>
                    <link>https://phys.org/news/2022-11-publish-molecules-potential-energy-storage.html</link>
                    <category>Analytical Chemistry</category>                    <pubDate>Mon, 28 Nov 2022 08:32:03 EST</pubDate>
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                    <title>Quantum algorithms save time in the calculation of electron dynamics</title>
                    <description>Researchers have investigated the capability of known quantum computing algorithms for fault-tolerant quantum computing to simulate the laser-driven electron dynamics of excitation and ionization processes in small molecules. Their research is published in the Journal of Chemical Theory and Computation.</description>
                    <link>https://phys.org/news/2022-11-quantum-algorithms-electron-dynamics.html</link>
                    <category>Analytical Chemistry</category>                    <pubDate>Wed, 23 Nov 2022 04:03:42 EST</pubDate>
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                    <title>Gallium oxide crystal complexity tamed by machine learning</title>
                    <description>Researchers at the University of Liverpool, the University of Bristol, University College London (UCL), and Diamond Light Source have developed new understanding of gallium oxide by combining a machine-learning theoretical approach with experimental results.</description>
                    <link>https://phys.org/news/2022-08-gallium-oxide-crystal-complexity-machine.html</link>
                    <category>Analytical Chemistry</category>                    <pubDate>Wed, 17 Aug 2022 10:42:23 EDT</pubDate>
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                    <title>Bacterial membrane transporter helps pathogens to hide from immune system</title>
                    <description>The transport of substances across the membrane into the cell is linked to specific membrane transport proteins. Researchers at the University Hospital Bonn (UKB) and the University of Bonn, in collaboration with an international team, have now succeeded in elucidating the molecular structure of a completely new class of such membrane transporters. In addition to the Bonn scientists, researchers from the University of York were also involved. The study has now been published in the journal Nature Communications.</description>
                    <link>https://phys.org/news/2022-08-bacterial-membrane-pathogens-immune.html</link>
                    <category>Molecular &amp; Computational biology</category>                    <pubDate>Thu, 04 Aug 2022 10:21:02 EDT</pubDate>
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                    <title>Promising new catalysts for hydrogen fuel cells</title>
                    <description>Hydrogen fuel cells hold a lot of promise as sustainable and eco-friendly energy sources to power transportation by land, air and sea. But traditional catalysts used to drive chemical reactions in hydrogen fuel cells are too costly and inefficient to justify a large-scale commercial shift away from existing technologies.</description>
                    <link>https://phys.org/news/2022-07-catalysts-hydrogen-fuel-cells.html</link>
                    <category>Materials Science</category>                    <pubDate>Mon, 25 Jul 2022 08:21:53 EDT</pubDate>
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                    <title>New insight into &#039;training&#039; highly reactive chemical compounds</title>
                    <description>Highly reactive molecules cannot survive for long in nature. If researchers want to study them more closely, they must produce them under very specific laboratory conditions. Compared to &quot;normal&quot; molecules, many of these tiny particles have a distinguishing feature: They simply bind with everything around them and are therefore very difficult to direct.</description>
                    <link>https://phys.org/news/2021-07-insight-highly-reactive-chemical-compounds.html</link>
                    <category>Materials Science</category>                    <pubDate>Tue, 20 Jul 2021 14:21:10 EDT</pubDate>
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                    <title>Researchers investigate structural changes in snap-frozen proteins</title>
                    <description>Researchers at the University of Bonn and the Research Center caesar have succeeded in ultra-fast freezing proteins after a precisely defined period of time. They were able to follow structural changes on the microsecond time scale and with sub-nanometer precision. Owing to its high spatial and temporal resolution, the method allows tracking rapid structural changes in enzymes and nucleic acids. The results are published in the Journal of the American Chemical Society.</description>
                    <link>https://phys.org/news/2021-04-snap-frozen-proteins.html</link>
                    <category>Biochemistry</category>                    <pubDate>Wed, 28 Apr 2021 16:56:40 EDT</pubDate>
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                    <title>New synthetic route for biofuel production</title>
                    <description>A German-Chinese research team has found a new synthetic route to produce biofuel from biomass. The chemists converted the substance 5-hydroxymethylfurfural (HMF) produced from biomass into 2,5-dimethylfuran (DMF), which could be suitable as a biofuel. Compared to previous methods, they achieved a higher yield and selectivity under milder reaction conditions.</description>
                    <link>https://phys.org/news/2021-02-synthetic-route-biofuel-production.html</link>
                    <category>Materials Science</category>                    <pubDate>Mon, 08 Feb 2021 09:38:17 EST</pubDate>
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                    <title>Strong M-M&#039; Pauli repulsion leads to repulsive metallophilicity</title>
                    <description>A research team led by Professor Chi-Ming Che and Dr. Jun Yang, from the Research Division for Chemistry and Department of Chemistry at the Faculty of Science of the University of Hong Kong, has resolved a long-standing fundamental problem in the field of metal-metal closed-shell interaction. This work has been published in the journal Proceedings of the National Academy of Sciences (PNAS).</description>
                    <link>https://phys.org/news/2021-01-strong-m-m-pauli-repulsion-repulsive.html</link>
                    <category>Materials Science</category>                    <pubDate>Tue, 19 Jan 2021 10:14:44 EST</pubDate>
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                    <title>Pushing the study of noncovalent intermolecular interactions into a new area</title>
                    <description>Rovibrational inelastic scattering of molecules has now been studied for many years. In so-called state-to-state experiments, the reagent molecules are prepared in a pure quantum state before the collision and the distribution of the scattered fragments over all energetically accessible states is detected, as well as the direction in which they fly apart. In a recent publication in Nature Chemistry, a research team within the Institute for Molecules and Materials of the Radboud University, together with several laboratories in the U.S., have collaborated to &quot;push the study on noncovalent intermolecular interactions into a currently unprobed area.&quot;</description>
                    <link>https://phys.org/news/2020-06-noncovalent-intermolecular-interactions-area.html</link>
                    <category>Biochemistry</category>                    <pubDate>Thu, 25 Jun 2020 08:29:59 EDT</pubDate>
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                    <title>Nanotechnology breakthrough enables conversion of infrared light to energy</title>
                    <description>Invisible infrared light accounts for half of all solar radiation on the Earth&#039;s surface, yet ordinary solar energy systems have limited ability in converting it to power. A breakthrough in research at KTH could change that.</description>
                    <link>https://phys.org/news/2019-10-nanotechnology-breakthrough-enables-conversion-infrared.html</link>
                    <category>Nanophysics</category>                    <pubDate>Thu, 31 Oct 2019 09:26:37 EDT</pubDate>
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                    <title>Energy flow in the nano range</title>
                    <description>Plants and bacteria can capture the energy of sunlight with light-harvesting antennas and transfer it to a reaction center. Transporting energy efficiently and in a targeted fashion in a minimum of space is also of interest to engineers. If they were to master as well as microorganisms, they could significantly improve photovoltaics and optoelectronics.</description>
                    <link>https://phys.org/news/2019-10-energy-nano-range.html</link>
                    <category>Biochemistry</category>                    <pubDate>Fri, 18 Oct 2019 09:47:43 EDT</pubDate>
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                    <title>Scientists discover signalling circuit boards inside body&#039;s cells</title>
                    <description>Cells in the body are wired like computer chips to direct signals that instruct how they function, research suggests.</description>
                    <link>https://phys.org/news/2019-05-scientists-circuit-boards-body-cells.html</link>
                    <category>Cell &amp; Microbiology</category>                    <pubDate>Fri, 24 May 2019 05:00:04 EDT</pubDate>
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