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Research Interests
Development of the general concept of Active Tables that treats, statistically analyses, and optimizes data with massive, plural, and possibly incongruent interdependencies.
Implementation of the Active Tables approach to thermodynamics as Active Thermochemical Tables (ATcT), which produce thermochemistry of unprecedented accuracy, robustness, and reliability.
Development of the underlying ATcT Thermochemical Network (TN), which currently (December 2018) contains >25000 thermochemically relevant determinations, defining the thermochemistry of ~1950 chemical species relevant in combustion, atmospheric chemistry, and astrochemistry.
Using ATcT results for the development and benchmarking of state-of-the-art electronic structure methods, which are capable of achieving sub-kJ/mol accuracies.
Study of radicals and other transient species by photoionization mass spectrometry, photoelectron spectroscopy, and related experimental techniques, using conventional laboratory light sources, lasers, and synchrotrons.
Application of theoretical methods to thermochemistry and spectroscopy.
Scientific computing.
Development of the general concept of Active Tables that treats, statistically analyses, and optimizes data with massive, plural, and possibly incongruent interdependencies.
Implementation of the Active Tables approach to thermodynamics as Active Thermochemical Tables (ATcT), which produce thermochemistry of unprecedented accuracy, robustness, and reliability.
Development of the underlying ATcT Thermochemical Network (TN), which currently (December 2018) contains >25000 thermochemically relevant determinations, defining the thermochemistry of ~1950 chemical species relevant in combustion, atmospheric chemistry, and astrochemistry.
Using ATcT results for the development and benchmarking of state-of-the-art electronic structure methods, which are capable of achieving sub-kJ/mol accuracies.
Study of radicals and other transient species by photoionization mass spectrometry, photoelectron spectroscopy, and related experimental techniques, using conventional laboratory light sources, lasers, and synchrotrons.
Application of theoretical methods to thermochemistry and spectroscopy.
Scientific computing.
研究兴趣
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Physical Chemistry Chemical Physics (2024)
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICAno. 48 (2023): e2304650120-e2304650120
Physical Chemistry Chemical Physicsno. 32 (2023): 21162-21172
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Physical chemistry chemical physics : PCCPno. 45 (2023): 30838-30847
JOURNAL OF MOLECULAR SPECTROSCOPY (2023): 111847
ACS Catalysisno. 1 (2022): 19-32
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OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (2022)
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