Computational chemistry – Page 10
-
RSCWelcoming a new era: A time for digital scientific discovery
Robots, artificial intelligence and machine learning are evolving chemistry practice. The Royal Society of Chemistry has a plan for harnessing our increasingly digitalised world
-
ResearchYour new labmate does 700 reactions in eight days – and it’s a robot
Robotic chemist optimises water-splitting photocatalyst by working continuously for eight days even in complete darkness
-
ResearchExcited state potential energy curves reignite diatomic carbon’s bond order conundrum
Molecular orbital theory-based approach backs quadruple bond
-
OpinionCan computational chemistry benefit from blockchain?
It could be a new paradigm in safeguarding science, but it might just tie our hands
-
NewsChemistry’s reproducibility crisis that you’ve probably never heard of
Legacy issues are posing important questions for scientific software developers
-
ResearchUnnatural reaction benefits from computational tool that teaches an old enzyme new tricks
Method could generate artificial enzymes that are more suitable for directed evolution
-
ResearchAlgorithm devises synthetic contingency plans for Covid-19 drug
Retrosynthesis software tool can identify multiple synthetic routes that use inexpensive and diverse starting materials while avoiding patented methods
-
ResearchModel maps solvent effects on non-covalent interactions
Tool will help experimental chemists pick the best solvent for their reaction
-
ArticleSafety 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
-
OpinionChemists 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
-
OpinionCollaboration is key to AI-aided drug discovery
The AI Cures project shows how artificial intelligence can assist the search for a cure for Covid-19
-
ResearchAlgorithm tracks down buried treasure among existing compounds
Tool tested by picking photoactive molecules out of a pharma database
-
ResearchDatabase offers another way to search for drugs – by activity not structure
Dataset offers new way for biomedical researchers to identify potential drug candidates
-
ResearchMachine learning concocts carbon dioxide conversion catalyst
Computation guides experiments towards a de-alloyed copper–aluminium catalyst
-
-
OpinionTime for a clear stance on raw NMR data storage
Impressive technological tools are pointless without data transparency
-
OpinionChemists amid coronavirus: Zahra Jamshidi
Lockdown measures are easing in Iran, but there’s still no indication of when universities will reopen
-
ResearchHeatmap software shows location and extent of strain in cyclic molecules
Visual bridge between physical and organic chemistry
-
ResearchQuantum chemistry simulations offers beguiling possibility of ‘solving chemistry’
Academics and tech giants are using neural networks to represent electronic behaviour
-
OpinionChemists 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