All Computational articles – Page 8
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ResearchTool to navigate chemical space aims to be ‘Google Maps of drugs’
Software allows links between 8000 drugs and 47,000 compounds of environmental concern to be explored in 3D
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Opinion
Making gender equality more than theoretical
How the French Network for Theoretical Chemistry is addressing gender imbalance at conferences
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Research
Machine learning masters molecules
Deep learning algorithms set to transform time-consuming molecular screening programs
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Research
Methanol polymorphs predicted with unprecedented accuracy
Ability to map phase diagrams using quantum calculations could benefit pharma research
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Business
Big business computing
Chemical and oil firms are using supercomputers to improve every part of their operations. Angeli Mehta reports
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Opinion
Why you should care about Fair data
The benefits of findable, accessible, interoperable and re-useable information
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Feature
Go with the fold
From a seemingly impossible problem a few years ago, some researchers think that predicting the folded structures of protein could be solved pretty soon. James Mitchell Crow reports
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Opinion
Computer literate
Computational chemistry is no longer an esoteric sub-discipline, it’s everywhere
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Research
Six degrees of chemical separation
Network analysis provides insight into navigating chemical space
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Research
Glimpse of water's superionic state may explain icy giants' oddities
Bizarre state of water with solid and liquid properties offers answer to Neptune and Uranus’ magnetic field mystery
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Research
Unpicking a unique molecular network
Computational modelling informs self-assembly solution
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News
Wanted: 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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Research
Introducing regium bonds
New bond describes interactions between group 11 nanoparticles and Lewis bases
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Feature
Can 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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Research
When 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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Research
Benchmark for molecular machine learning
Scientists make open-source database to test programs that learn chemistry
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Research
Looking 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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Webinar
Digital transformation: fuelling innovation in the chemical industry
Discover how advances in digital technology are transforming the chemical industry
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News
Virtually chemistry
Gaming-style tech is putting the fun into fundamental molecular simulations
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Webinar
Future chemistry: exploring the possibility space
Find out how to accelerate discovery by understanding vast and complex chemistry problems with visual and predictive data modelling
