About this Research Topic
The determination of chemical properties is key to all chemical research. The emergence of computational chemistry has not only supplemented experimental measurement, but also at times provided a superior alternative. Thermochemistry is a notable area where computational chemistry shines. Importantly, thermochemistry, which characterizes the energy change of chemical reactions, is fundamental to a wide range of chemistry and macroscopic properties. Some key thermochemical databases (e.g., ATcT that contains the most accurate heats of formation) already source much of its data from high-quality quantum chemistry computations. In addition to providing new data, accurate computations have also in many instances, revealed and corrected erroneous experimental data, thus provided safeguard for future research in which the thermochemical data may be applied.
Experimental thermochemical data is used extensively, e.g., the NIST Chemistry Webbook alone has a monthly internet traffic of a million. However, the reliability of much of the existing data remains dubious. Computational validation requires an enormous effort given the scale of existing data. It would involve using high-quality computational chemistry to pinpoint the values. It would be facilitated by more efficient methods for larger scale study, and data centric approaches for smarter screening. This research topic aims to make headway towards these goals, to uphold the integrity of thermochemical data for research and development.
The specific scope would include (but not be limited to) the following:
• Computation of accurate thermochemical properties to validate existing literature data
• Calculation of accurate new data that may be challenging for experimental determination
• Large-scale meta-analysis of existing literature to uncover potentially questionable data
• New computational chemistry method for accurate and efficient thermochemistry calculation
• New tools for easy access to extensive thermochemical data for data-centric research
• Using accurately calculated thermochemical data to resolve contended chemical arguments
• Proposal of new chemistry and chemical technology based on reliable thermochemical data
Experimental thermochemical data is used extensively, e.g., the NIST Chemistry Webbook alone has a monthly internet traffic of a million. However, the reliability of much of the existing data remains dubious. Computational validation requires an enormous effort given the scale of existing data. It would involve using high-quality computational chemistry to pinpoint the values. It would be facilitated by more efficient methods for larger scale study, and data centric approaches for smarter screening. This research topic aims to make headway towards these goals, to uphold the integrity of thermochemical data for research and development.
The specific scope would include (but not be limited to) the following:
• Computation of accurate thermochemical properties to validate existing literature data
• Calculation of accurate new data that may be challenging for experimental determination
• Large-scale meta-analysis of existing literature to uncover potentially questionable data
• New computational chemistry method for accurate and efficient thermochemistry calculation
• New tools for easy access to extensive thermochemical data for data-centric research
• Using accurately calculated thermochemical data to resolve contended chemical arguments
• Proposal of new chemistry and chemical technology based on reliable thermochemical data
Keywords: Thermochemistry, Chemical database, Data screening, Computational chemistry, Quantum chemistry
Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.
