Computational chemistry
The latest chemistry news and research on computational chemistry, including machine learning, artificial intelligence, molecular dynamics and density functional theory, from the Royal Society of Chemistry's magazine, Chemistry World
-
ResearchBridging the gap between Hammett parameters and the electronic structure of aromatic systems
Occupation of effective atomic orbitals used to quantify and predict Hammett parameters
-
ResearchAI predicts transition states with exceptional precision
Model can complete tasks in under a second that take conventional methods hours
-
ResearchAccelerating chemical discovery through high-throughput experimentation: in conversation with Matthew Gaunt
Professor Matthew Gaunt from the University of Cambridge shares his thoughts on HTE and the role of automation and computational models in discovering new chemical space.
-
ResearchAmino acid sequences used to predict enzyme stereoselectivity
Team behind tool hope to dramatically reduce the experimental workload of scientists using directed evolution to develop biocatalysts
-
OpinionWe need to build the data that chemistry deserves - here’s how we can do it
Creating a purpose-built repository of standardised reaction data is a tall order, but the reward would be huge
-
BusinessFree energy methods and digital transformation of drug discovery
Synergistic application of AI-based generative chemistry and free energy methods streamlines molecule discovery and optimisation
-
WebinarAccelerating chemical synthesis: digital innovations from lab to industrial scale
Join us on 22 May to explore how digital chemistry is advancing synthetic chemical development and enhancing innovation
-
FeatureCrystal clear structure prediction
As the clouds clear on computational crystal structure prediction, is the technique ready to empower mainstream materials research? James Mitchell Crow reports
-
NewsChatbot developers hope to make computational chemistry more accessible
AutoSolvateWeb could help undergraduates upwards simulate solvation
-
CareersFrom professional ballet dancer to quantum chemist
Creativity has been central to James Shee’s career across both art and science
-
OpinionChemists amid coronavirus five years on: Anya Gryn’ova
A computational chemist has moved from being group leader at a German research institute to an associate computational chemistry prof in the UK
-
OpinionChemists amid coronavirus five years on: Lee Cronin
A University of Glasgow chemist describes how Covid-19 helped establish the principle of chemputation and spur a chemistry revolution
-
OpinionUlam’s Monte Carlo method and the harnessing of randomness
Randomness in the service of confidence
-
ResearchAI inspired by AlphaFold can predict chromatin structures found in chromosomes
System could help unravel how genome folding influences genes
-
ResearchComputational study says nucleophile finds σ-holes more attractive than π-holes
A σ-hole leads to a stronger bond with NH3 than a π-hole on the same atom
-
WhitepaperIlluminating progress: recent advances in photoredox catalysis
In this free download, shed some light on the latest developments in photoredox for drug development and materials science
-
News‘Chemistry will no longer be an exclusive club’: how AI is changing Omar Yaghi’s work
UC Berkeley’s reticular chemistry pioneer tells us about his new institute using AI to tackle climate change
-
ResearchComputer simulations shed light on how material can shrink when heated
New theory offers insights into the origin of the very low and negative thermal expansion observed in cordierite
-
ResearchSimulations suggest why highly unsaturated molecules are so abundant in the interstellar medium
Shocks, cosmic rays and x-rays seem to ionise and fragment saturated molecules via mechanisms that result in structures with the highest possible number of π bonds
-
OpinionRobots queuing up to fail
Claims of an AI revolution in drug discovery are missing the biggest problem