All Computational articles – Page 5
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ResearchExcited state potential energy curves reignite diatomic carbon’s bond order conundrum
Molecular orbital theory-based approach backs quadruple bond
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Opinion
Can computational chemistry benefit from blockchain?
It could be a new paradigm in safeguarding science, but it might just tie our hands
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News
Chemistry’s reproducibility crisis that you’ve probably never heard of
Legacy issues are posing important questions for scientific software developers
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Research
Unnatural reaction benefits from computational tool that teaches an old enzyme new tricks
Method could generate artificial enzymes that are more suitable for directed evolution
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Research
Model maps solvent effects on non-covalent interactions
Tool will help experimental chemists pick the best solvent for their reaction
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Sponsored
Safety and sustainability of plastic: How the circular economy is relevant
Global warming and ocean pollution are among the most publicly discussed topics in society today – and a circular economy relevant to both
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Opinion
Chemists amid coronavirus: Lee Cronin
A University of Glasgow chemist finds that it’s no easy task to maintain a research group of about 70 during a pandemic that’s closed your lab
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Research
Algorithm tracks down buried treasure among existing compounds
Tool tested by picking photoactive molecules out of a pharma database
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Research
Database offers another way to search for drugs – by activity not structure
Dataset offers new way for biomedical researchers to identify potential drug candidates
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Research
Machine learning concocts carbon dioxide conversion catalyst
Computation guides experiments towards a de-alloyed copper–aluminium catalyst
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Opinion
Chemists amid coronavirus: Zahra Jamshidi
Lockdown measures are easing in Iran, but there’s still no indication of when universities will reopen
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Research
Heatmap software shows location and extent of strain in cyclic molecules
Visual bridge between physical and organic chemistry
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Research
Quantum chemistry simulations offers beguiling possibility of ‘solving chemistry’
Academics and tech giants are using neural networks to represent electronic behaviour
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Opinion
Chemists amid coronavirus: Alán Aspuru-Guzik
University of Toronto quantum computing guru says the computational chemists are ‘not in a normal state’, in Canada or anywhere
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News
Open source antiviral dataset released to aid fight against Covid-19
CAS collection hosts 50,000 compounds with potential to treat coronavirus infections
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Research
Algorithm can map scores of possible chemical transformations for any set of reactants
New tool could help scientists to control the properties of target molecules by simply switching the reaction while using the same starting materials
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Research
Program that automatically interprets NMR spectra is boon for structure elucidation
Raw NMR data takes 60 seconds, rather than eight hours, to go from spectrometer to structure
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Research
Hydrogen bonds are single atom nickel’s secret for carbon dioxide reduction
Computational calculations show that hydrogen atoms and charge capacity are behind nickel’s high activity and selectivity in electrochemical carbon dioxide reduction
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Research
Structure-based AI tool can predict wide range of very different reactions
Molecular properties, enantioselectivities, yields and relative conversion can all be modelled by the same program
