All Computational articles – Page 7
View all stories with this category.
-
ResearchSynthesis-searching software’s superior scoring sharpens selections
Realistic costs and diverse suggestions make Chematica more insightful
-
-
Research
Molecular movie reveals how twisting methyl disturbs aspirin electrons
Femtosecond x-ray experiments show how small vibrations kick off electron redistribution around an entire aspirin molecule
-
Research
Mechanochemical simulations surprise with crystals behaving like putty
Inaugural picture of what happens when materials are bashed together reveals unexpected level of molecular transfer
-
Research
Dispute over reaction prediction puts machine learning’s pitfalls in spotlight
Two research teams’ argument over a reaction-predicting algorithm show that there is still a lot to understand when applying machine learning to chemistry
-
Research
Catalyst predictor shows drug manufacturing promise
Joint industrial–academic team develops and validates force-field tool for identifying ligands for enantioselective catalysis
-
Research
Robotic organic synthesis to make reproducibility simple in chemistry
Chemputer claims universality after making three drugs without human intervention
-
Research
Diet approach to DFT benchmarking
Self-confessed grumpy physicist calls on developers to stop focusing on molecules and start thinking about solids
-
News
European commission to invest €1 billion in supercomputers
Fears that Europe is falling behind its competitors on investment in high-power computing
-
Research
Machine learning behind beta boron bonding breakthrough
Study resolves long-standing uncertainty over structure of boron
-
Research
Algorithm decides on chemical compromises when optimising self-driving experiments
Greek mythology inspires machine-learning approach
-
Research
Observing orbitals solves hydrogen transfer puzzle
Visualising atoms’ wave function lets chemists tell true from indirect hydrogen atom transfer
-
Research
Probability count reveals single atoms under electron microscope
Statistical model removes human bias in finding individual atoms in fuzzy images
-
Research
Artificial intelligence seeks out new anticancer drugs
A combination of machine learning methods yields promising results for drug discovery
-
Research
AI tool could save on animal tests
Algorithm could also help unravel poisoning or environmental contamination cases
-
-
Research
AI teaches itself to identify materials – and predict new ones too
Neural network trained up on 50,000 crystal structures shows promise rapidly navigating chemical element combinations
-
News
Chemists criticise mooted shutdown of 3D visualisation tools
End of support for Apple’s OpenGL programming interface could pull the plug on molecular modelling software
-
Research
Errors in continuum solvent models unravelled at last
Study reveals when, and how, continuum solvent methods fail in computational studies of solvent-phase reaction mechanisms and provide an alternative solvent modelling strategy
-
Research
Delocalisation pins down meaning of bond order
Reliable bond order definition provides new insights into covalency
