Physical chemistry – Page 15
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ResearchAI enantioselectivity predictor set to power computational catalyst screening
Workflow involves mapping a reaction representation onto the activation energy of the stereocontrolling step
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OpinionHow values influence decisions in science
Empirical evidence is not always sufficient to determine the models we use
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ResearchCalculations predict first quadruple bond between a transition metal and silicon
Silicon–ruthenium interaction adds to flurry of research on multiple bonds
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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
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OpinionLearning the language of chemistry
Artificial intelligence works out the grammar of chemical reactions
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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
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ResearchComputational study finds fluorine in flatland
Proposed planar clusters contain fluorine atoms and group 13 elements
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ResearchExotic bond takes computational chemists by surprise
New results could help to solve the dispute around the strange Na–B bond in NaBH3–
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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
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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
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ResearchEasy and efficient entropies for everyone
Conformational analysis package gains ability to automatically evaluate entropy
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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
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ResearchUnstable silicon double bonds tamed in polymers made on metals
Process could ‘open the door’ to new electronic materials
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ResearchChemists reconsider the impact of through-space effects
Through-space electrostatic effects are shown to be dominant in certain radical reactions, where previously through-bond interactions were thought to determine reaction rate
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ResearchMachine learning tool sets out to find new antimicrobial peptides
IBM researchers say their fully automated AI-driven system could speed up the discovery of molecules for novel antibiotics
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ResearchSuper-slippery 2D material could be ideal lubricant for planetary rovers
Metal carbide material is significantly better lubricant than oils
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WebinarComputational acceleration of novel organic electronic materials development
Join us to learn about the latest technology in atomistic-scale design and development of novel organic electronic materials with recent case studies and examples
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ResearchWarped nanographene at odds with aromaticity
Scientists discover a π-electron circuit with an odd number of electrons in a polycyclic system
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ResearchSubtle quantum phenomenon found to alter chemical reactivity for the first time
Peeking into the picosecond transition state window reveals effect of spin–orbital interactions