Computational chemistry – Page 17
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ResearchUnpicking a unique molecular network
Computational modelling informs self-assembly solution
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NewsWanted: synthetic chemists (humans need not apply)
Automation could free chemists from tedious lab work – if they’re ready to think differently about research
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ResearchIntroducing regium bonds
New bond describes interactions between group 11 nanoparticles and Lewis bases
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FeatureCan we control reactions with electric fields?
Think beyond the hot plate and stirrer – the consequences could be revolutionary, says Joshua Howgego
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ResearchWhen it comes to halogen bonds, electrostatics aren’t the σ-hole story
Researchers say charge-transfer should officially join σ-holes in halogen bond explanation
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ResearchAI translates chemistry to predict reaction outcomes
Machine learning tool predicts products of organic reactions by treating chemistry like language
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ReviewThe digital mind: how science is redefining humanity
What will be the consequences for society when brains and computers become indistinguishable?
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ResearchBenchmark for molecular machine learning
Scientists make open-source database to test programs that learn chemistry
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ResearchLooking to the past offers an explanation for Mpemba effect
Theoretical study points towards hidden property as possible reason for controversial Mpemba effect
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ReviewCommon sense, the Turing test, and the quest for real AI
To produce thinking machines – or even just machines that we think are thinking – we first need to understand exactly how we think.
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WebinarDigital transformation: fuelling innovation in the chemical industry
Discover how advances in digital technology are transforming the chemical industry
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NewsVirtually chemistry
Gaming-style tech is putting the fun into fundamental molecular simulations
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WebinarFuture chemistry: exploring the possibility space
Find out how to accelerate discovery by understanding vast and complex chemistry problems with visual and predictive data modelling
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ResearchChemists reinvent the wheel
Symmetrical gold and niobium cluster with unusually short Nb–Nb bond
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ResearchEquation to end bond order contention
Comprehensive equation derives bond orders from quantum chemistry calculations
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ResearchAlgorithm modelled on Google’s AlphaGo beats chemists at their own game
Organic chemists prefer routes plotted by software to those of other chemists
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OpinionA 3D periodic table?
Molecular frameworks could offer whole new perspectives on our chemical world
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ResearchAlgorithm deliberately entangles MOFs
Tool tests for plausible crystal structure combinations
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ResearchSmall data unpicks complex interactions
Machine learning models complex physical systems with sparse datasets