![]() Hanyu Chen, Qigeng He, Mingzhen Li, Xi Wang.The Journal of Physical Chemistry B 2022, 126 Temperature Effects in Flexible Adsorption Processes for Amorphous Microporous Polymers. Thermodynamic Analysis on the Fate of Ash Elements in Chemical Looping Combustion of Solid Fuels─Iron-Based Oxygen Carriers. Ivana Staničić, Joakim Brorsson, Anders Hellman, Tobias Mattisson, Rainer Backman.The Journal of Physical Chemistry C 2022, 126 Theoretical and Comparative Analysis of Graphdiyne and Confined Flexible Nitrogen-Doped Graphdiyne-Supported Single-Atom Catalysts for Electrochemical Nitrogen Reduction. Sen Ru, Mingqi He, Yanan Zhou, Chang Xu, Qiquan Luo, Jinlong Yang.ACS Sustainable Chemistry & Engineering 2022, 10 Early-Stage Evaluation of Catalyst Using Machine Learning Based Modeling and Simulation of Catalytic Systems: Hydrogen Production via Water–Gas Shift over Pt Catalysts. The Journal of Physical Chemistry A 2022, 126 DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials. Wenfei Li, Qi Ou, Yixiao Chen, Yu Cao, Renxi Liu, Chunyi Zhang, Daye Zheng, Chun Cai, Xifan Wu, Han Wang, Mohan Chen, Linfeng Zhang.Journal of Chemical Theory and Computation 2023, 19 Machine Learned Composite Methods for Electronic Structure Theory. The Journal of Physical Chemistry A 2023, 127 Simulating Spin–Orbit Coupling with Quasidegenerate N-Electron Valence Perturbation Theory. This article is cited by 391 publications. Usage patterns for the site will be discussed. Data from the site have found applications in industrial, research, and educational settings. The next phase of the evolution of the site will be the addition of tools to aid researchers in getting data from the site. Several challenges were encountered in the development of systems and conventions for concisely and accurately displaying chemical data on the Internet. A major goal of the project was to provide convenient access to all types of chemical data. These features make the site an excellent tool for data evaluation. Most of the collections in the site provide extensive coverage of the literature in their field and include relevant metadata such as the experiment type or important auxiliary data. Automated tools are used to check data prior to its inclusion in the web site. ![]() Thermochemical properties of many reactions that support enthalpy of formation values are provided. ![]() The thermochemical data available include enthalpies of formation, enthalpies of phase transitions, and heat capacities. The site was established in 1996 and has grown to encompass a wide variety of thermochemical, ion energetics, solubility, and spectroscopic data. The NIST Chemistry WebBook ( ) is an Internet site that provides access to chemical and physical property data both from NIST and other sources. ![]()
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