Computational chemistry – Page 16
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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
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OpinionComputational chemistry: a virtual reality?
Computers are getting better at modelling chemistry. But there are still many challenges to overcome.
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Research‘New era’ of designer proteins for medicines and materials
Platform computed thousands of stable designs for short proteins, up from two previous designs
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ResearchHumans come out second best against efficient robot chemist
Chemists aren’t out of a job but the robot did perform well when it came to discovering and creating giant self-assembling structures
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BusinessAmplifying intelligent drug design
This year’s Chemistry World Entrepreneur of the year is Andrew Hopkins of start-up Exscientia and the University of Dundee, UK
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ResearchNeural network predicts bond energies like a pro
New computational method learns how to estimate bond energies as well as a trained synthetic chemist
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ResearchScientists get charged up over titanium dioxide
Groups debate usefulness of conventional +4 titanium oxidation state compared to +2.5 charge state
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ResearchAnion confounds expectations with its electron-loving nature
A boron cluster is the first example of a dipole-distinguishing electrophilic anion
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NewsWill machine learning allow robots to take over?
How machines are adapting to solve chemical problems