All Quantum and theoretical articles
View all stories with this category.
-
ResearchDataset with millions of entries set to help AI find new drugs
Neural networks perform better when trained on larger datasets
-
Research
New theory provides answers to why metals have the structures that they do
The simple concept shows that a metal’s structure results from chemical interactions between localised electrons, challenging the traditional free electron gas model
-
Research
Unique molecular state at ultracold temperatures points way to controlling chemical reactions
Deeper understanding of interactions close to absolute zero could also aid creation of exotic quantum matter
-
Feature
What does AI mean for chemistry?
Phil Ball looks at whether letting machines do our thinking for us will change our understanding of chemistry itself
-
Research
Algorithm produces one of the best solutions to molecules’ Schrödinger equations yet
But aggressive ‘pre-training’ actually damages its predictive powers
-
Research
Machine learning massively speeds up scouring of periodic table for stable structures
Algorithm investigated 31 million crystal structures with calculations taking seconds instead of hours
-
Research
Powerful rare-earth free magnet ‘evolved’ and refined by machine learning algorithm
Combination of iron, cobalt and boron points to alternatives to metals beset by geopolitical battles
-
Research
Unprecedented simultaneous quantum tunnelling reaction discovered
Isomers of the same molecule undergo different tunnelling rearrangement at the same time – a process that ‘is completely breaking the classic transition state rules’
-
Research
Quantum chemical analysis uncovers previously overlooked contributor to carbocation stability trend
Introducing substituents destabilises the parent substrates
-
Research
AI beats human experts when it comes to peptide design
Algorithm throws up some counter-intuitive structures in contest
-
Opinion
Quantum computing has its limits
Error-prone qubits mean quantum systems do not yet surpass classical methods
-
News
Explainer: why are curly arrows used in organic chemistry?
How organic chemists became arrow pushers and what quantum chemists have to say about this
-
News
Quantum technology pioneers win physics Nobel
Alain Aspect, John Clauser and Anton Zeilinger are honoured for establishing quantum information science
-
Research
Untangling the spin-favouritism of chiral molecules
Theory shows why DNA can be picky over electron spin
-
Research
Rich chemistry revealed by tip microscopy pulses’ bond making and breaking
Using an STM, scientists have been able to precisely switch between three different molecules, opening the way to multiple selective transformations
-
Research
Perfectly planar stable silicon clusters with six contacts predicted
Hexacoordinated systems theorised to remain stable, even with protecting ligands
-
Research
Quantum nature of hydrogen bonds observed in acid–base complex
Spectroscopic evidence of proton delocalisation could change the way we approach acid–base chemistry
-
Opinion
Letters: June 2022
Readers share poems and memories, and report a textbook theft by the man who stole Einstein’s brain
-
Research
Magnetic fields generate intricate periodic trends
By including magnetic fields in conceptual DFT, scientists have been able to use it to predict chemical behaviour under extreme conditions
-
Research
Rydberg atoms can form molecular bonds with charged species
Researchers observe unusual bond, which is substantially longer than classical covalent interactions
