Physical chemistry
The latest chemistry news and research on physical chemistry, including quantum and theoretical, bonding, computational and surfaces and interfaces, from the Royal Society of Chemistry's magazine, Chemistry World
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ResearchGPT-based AI tool predicts inorganic crystal structures
CrystaLLM uses GPT to arrange atoms, turning text-based data into numerical tokens
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OpinionSydney Young and his evaporative fractionator
Developments in distillation find us in good spirits
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WhitepaperDigital tools for deft materials development
Discover how Microsoft can help you turn years of lab work into days of computation
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ResearchIncorrect pKa values have slipped into chemical databases and could distort drug design
Confusion in zwitterionic compounds leads to misrepresented data in widely used repositories such as ChEMBL
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OpinionLetters: December 2024
Readers share concerns over classifying ethanol as reprotoxic, celebrate undergraduate practical innovation, and more
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ResearchAI tool learns to build molecules fragment by fragment
Software tasked with designing a type-II kinase inhibitor suggests 97 candidates in 10 minutes, three of which were both synthesisable and effective at micromolar and nanomolar concentrations
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NewsSuperconductivity researcher at centre of misconduct scandal departs University of Rochester
Several of Ranga Dias’s papers have been retracted amid data manipulation allegations
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NewsAlphaFold developer says AI is just getting started in science
Chemistry Nobel laureate John Jumper says latest version of AlphaFold is making good progress on interactions between molecules and protein
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ResearchLarge language models are better than humans at answering chemistry questions
AI models outperform human chemists in every topic area. But are they really better chemists?
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NewsGadolinium, lutetium and zirconium all have new atomic weights
Iupac updates of elements’ standard atomic weights follows new evaluations of abundance
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OpinionDid AI just win the Nobel prizes in physics and chemistry?
The importance of the expert eye in scientific progress
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OpinionA high-pressure insight into the structure of water
The hydrogen-bonded network in liquid water resists compression; density increases instead arise from molecules moving into voids
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NewsTwenty ways AI is advancing chemistry
List reveals how machine learning is already changing the central science
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FeatureHow AI protein structure prediction and design won the Nobel prize
David Baker, Demis Hassabis and John Jumper won this year’s Nobel prize in chemistry. Jamie Durrani investigates the origins of a biochemistry revolution
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NewsProtein design and structure prediction wins chemistry Nobel prize
David Baker, Demis Hassabis and John Jumper were rewarded for creating computational tools to design proteins and predict their structures that have ‘revolutionised biological chemistry’
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ResearchQuantum tunnelling explains why several supposedly stable benzene isomers will never be made
Research highlights importance of considering quantum effects in computational studies on strained molecules
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ResearchOne-electron covalent bond between two carbons pushes limits of bonding
Linus Pauling proposed exotic bonds but they have never been seen between two carbons until now
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NewsBeyond hydrogen bonding: new definitions for secondary bonding interactions to end confusion
The 20-year struggle to define secondary bonding interactions
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ResearchProteins with multiple structures open up AlphaFold’s black box
AI prediction model often fails to identify fold-switching, helping show how it works and the limits of its usefulness
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OpinionFermi’s questions and the importance of estimation
Knowing how to approximate the unknown is a much undervalued skill