Computational chemistry
The latest chemistry news and research on computational chemistry, including machine learning, artificial intelligence, molecular dynamics and density functional theory, from the Royal Society of Chemistry's magazine, Chemistry World
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ResearchQuantum tunnelling drives aromaticity flip-flop
Augmented pentalene structure could be a molecular Schrödinger’s cat, aromatic and antiaromatic at the same time
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ResearchNeural network trained to classify crystal structure errors in MOF and other databases
Study serves as a reminder that machine learning models are only as good as the data they are trained on
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NewsThe chemistry community should ban drawing chemical structures with generative AI, chemists warn
AIs like Microsoft’s Copilot, Google’s Gemini and OpenAI’s ChatGPT still make serious errors rendering structural formulae
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OpinionAI tools for chemistry aren’t the end, they are a means to a beginning
Is there life after death for the fields that fall to AI?
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WhitepaperAdQPhos: Exceptional performance in α‑arylation reactions
Download now to discover a more efficient and greener palladium cross-coupling catalyst
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ResearchModelling suggests waste heat from AI data centres could power carbon capture and water purification
Analysis considering thermodynamics, economics and emissions shows how AI could flip its environmental footprint to become both water-positive and carbon-negative
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ResearchAntibiotics designed with the help of AI attack bacteria in entirely new ways
Two new compounds display potent activity against deadly drug-resistant bacteria
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ResearchAI tools turned to creating designer proteins for personalised cancer therapies and antibiotics
Powerful new class of AI model could dramatically speed up process of producing new kinds of drug candidates
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ResearchLLMs could rewrite how AIs predict reactions and plan syntheses
Chemists welcome approach but warn that unthinking dependence on AI should be avoided
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NewsAs AI-designed drug looks to pass final hurdle, will this tech change drug discovery forever?
AI-led drug for chronic lung disease set to enter phase 3 clinical trials, though experts remain divided on AI’s impact in pharma
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OpinionNora de Leeuw: ‘Some of my best PhD students weren’t that great at passing exams’
The computational chemist on perspectives from outside academia and the importance of inquisitiveness
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Research‘CrystalGPT’ set to enhance how chemists design crystals in silico
Model for predicting molecular crystal properties is readily adaptable to specific tasks, even with limited data
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OpinionPonnadurai Ramasami: ‘You will learn more by going the more difficult way’
The trailblazing computational chemist on the joys of teaching, inaugurating a virtual conference, and the importance of doing things the hard way
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ResearchUnprecedented pentacoordinate oxygen cluster isn’t so new after all
Scientists design a star-shaped dianion only to discover it had probably been synthesised nearly two decades ago
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ResearchAn overlooked bonding motif appears in many more proteins than was previously realised
Covalent nitrogen–oxygen–sulfur linkages could be a new target for potential drugs
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ResearchFluorine surprises by becoming heaviest atom ever to quantum tunnel
First experimental evidence of tunnelling in fluorine pushes the boundary of our understanding of chemical bonding
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ResearchStrain can unlock electron-donating orbital in tetravalent carbon atoms
Computational study shows how apical carbons in propellanes and pyramidanes can form hydrogen, halogen, chalcogen, pnictogen and tetrel bonds
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WebinarModelling amorphous solid dispersion (ASD) release mechanisms
Learn how thermodynamic modelling and molecular simulation can help our understanding of amorphous solid dispersion
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ResearchBridging the gap between Hammett parameters and the electronic structure of aromatic systems
Occupation of effective atomic orbitals used to quantify and predict Hammett parameters