Browse research papers in Physical and Theoretical Chemistry - Chemistry Discover 5 academic papers with AI-powered analysis

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Physical and Theoretical Chemistry

The study of chemical phenomena using physics and mathematical models, including thermodynamics, kinetics, quantum chemistry, statistical mechanics, and computational chemistry methods

5 papers in this specialization

Papers

Machine intelligence for chemical reaction space

Machine intelligence is transforming chemical reaction space exploration through data-driven approaches for predicting reaction outcomes, planning syntheses, optimizing reaction performance, designing catalysts, and classifying reactions. These technologies are accelerating discovery and development in both academia and industry, enabling more efficient and sustainable chemical processes.

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WIREsComputMolSci-2022-Schwaller-Machineintelligenceforchemicalreactionspace.pdf

Jul 14, 05:11 PM

Unusual solute segregation phenomenon in coherent twin boundaries

This study reveals an unusual segregation phenomenon where larger solute atoms (Bi) preferentially occupy compression sites in {10-11} coherent twin boundaries of Mg alloys, contrary to the traditional strain minimization theory. First-principles calculations and experimental observations suggest that chemical bonding, rather than elastic strain, plays a dominant role in this unexpected segregation behavior.

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s41467-021-21104-8.pdf

Jul 14, 06:53 AM

Microbial lag phase can be indicative of, or independent from, cellular stress

Microbial lag phase, often used as a stress indicator, isn't always correlated with stress levels or subsequent growth rates. While a relationship sometimes exists between lag time and germination/growth under stress, it's highly dependent on the microbe, stressor, and experimental conditions, suggesting lag phase is an unreliable stress measure.

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s41598-020-62552-4.pdf

Jul 14, 06:53 AM

The evolution of critical thermal limits of life on Earth

Thermal tolerance limits, essential for species' survival, are shaped by contemporary climate conditions, deep-time climate legacies, and evolutionary constraints. Cold tolerance evolves faster than heat tolerance, suggesting limited adaptive potential to cope with rapidly rising temperatures, particularly for tropical ectotherms.

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s41467-021-21263-8.pdf

Jul 14, 06:52 AM

Clarifying the quantum mechanical origin of the covalent chemical bond

This study challenges the traditional view that covalent bond formation is universally driven by the lowering of electron kinetic energy. The research suggests that this is not always the case, and other factors such as constructive quantum interference play significant roles. The results are supported by advanced computational modeling.

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s41467-020-18670-8.pdf

Jul 14, 06:52 AM