Physical chemistry – Page 14
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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
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ResearchCoordinative bonding to carbon more nuanced than first thought
New insights from valence bond theory enhance understanding of bonding in carbones
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ResearchNew magnesium alloy shows exceptional corrosion resistance
Magnesium reaps big benefits from tiny amounts of calcium
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OpinionHow philosophy helps solve puzzles in chemistry
Without realising it, chemists use a range of philosophical tools to probe the world
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ResearchFirst ever peek at excited molecular orbitals in real time
Approach offers future possibility of observing ultrafast electron motion in time and space
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ResearchWatching solvent molecules move in real time
X-ray techniques and molecular dynamics simulations were combined to obtain a molecular movie of a light-driven charge-transfer process
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ResearchPressure used to define relationship between atomic radii and electronegativity
Analysis of electronic state transitions uncovers long-sought connection between key chemical concepts