Physical chemistry – Page 15
-
NewsArtificial intelligence system can predict the impact of research
Scientists say the system could be used to find ‘hidden gems’ of research and guide research funding allocations
-
ResearchDistinguishing surface chemistry by touch
New research shows your finger can sense a single atom difference on a surface
-
ResearchReaction between ultracold molecules reveals limits of quantum statistics
Real-world molecules don’t always follow the quantum-statistical model
-
FeatureComputer-guided retrosynthesis
Machine learning-based systems hope to outperform expert-guided reaction planning technology, finds Andy Extance
-
ResearchAcidity of a single hydroxyl group measured with atomic precision for first time
Functionalised AFM tip used to assess the acidity of individual OH groups on an indium oxide surface
-
WebinarA chemist’s view on R&D digitalisation in materials innovation
Join us to discover how the integration of machine learning with physics based modelling and enterprise informatics transforms materials discovery
-
Research‘Molecular drone’ that carries off atoms points way to speedier atomic control
Phthalocyanine derivative leaves vacancies in surface
-
ResearchAI enantioselectivity predictor set to power computational catalyst screening
Workflow involves mapping a reaction representation onto the activation energy of the stereocontrolling step
-
OpinionHow values influence decisions in science
Empirical evidence is not always sufficient to determine the models we use
-
ResearchCalculations predict first quadruple bond between a transition metal and silicon
Silicon–ruthenium interaction adds to flurry of research on multiple bonds
-
WebinarA recipe for success in exploiting machine learning and data science
Join us to discover how data science and big data are revolutionising decision making – and why claims that experts are no longer needed are misleading
-
OpinionLearning the language of chemistry
Artificial intelligence works out the grammar of chemical reactions
-
ResearchThe whitest white paint ever is also the coolest
New paint formulation that reflects up to 98.1% of sunlight can rival the cooling power of air conditioners
-
ResearchComputational study finds fluorine in flatland
Proposed planar clusters contain fluorine atoms and group 13 elements
-
ResearchExotic bond takes computational chemists by surprise
New results could help to solve the dispute around the strange Na–B bond in NaBH3–
-
WebinarMolecular modeling for the medicinal chemistry toolkit
Join us to discover how to streamline your workflows using integrated software solutions for docking, ligand design, and optimisation
-
WebinarStatistics versus machine learning: should we all learn artificial intelligence?
Join us to understand the limitations of deep learning & why advanced statistical modelling is still needed – both in academic curricula and in the toolbox of any scientist or engineer
-
ResearchEasy and efficient entropies for everyone
Conformational analysis package gains ability to automatically evaluate entropy
-
ResearchNew definition of electronegativity fixes flaws left by Linus Pauling
Revised version of Pauling’s formula enables better predictions for problem systems such as metal-containing molecules
-
ResearchUnstable silicon double bonds tamed in polymers made on metals
Process could ‘open the door’ to new electronic materials