[PDF] rsc.org

Unifying thermochemistry concepts in computational heterogeneous catalysis

B Kreitz, GS Gusmão, D Nai, SJ Sahoo… - Chemical Society …, 2025 - pubs.rsc.org
Thermophysical properties of adsorbates and gas-phase species define the free energy
landscape of heterogeneously catalyzed processes and are pivotal for an atomistic …
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[PDF] acs.org

Thermodynamic and Chemical Kinetic Parameters in Ammonia Oxidation: A Comparison of Recent Studies and Parameter Recommendations

A Grinberg Dana, K Kaplan, M Keslin, C Cao… - Energy & …, 2024 - ACS Publications
Ammonia is a promising energy storage vector for renewable hydrogen and could become
an essential part of the future energy mix. To efficiently utilize ammonia as a fuel, overcome …
被引用次数：2 相关文章
[PDF] chemrxiv.org

Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation

HW Pang, X Dong, MS Johnson… - The Journal of Physical …, 2024 - ACS Publications
Detailed chemical kinetic models offer valuable mechanistic insights into industrial
applications. Automatic generation of reliable kinetic models requires fast and accurate …
被引用次数：5 相关文章 所有 6 个版本
[PDF] rsc.org

Pressure-dependent kinetic analysis of the N 2 H 3 potential energy surface

M Keslin, K Kaplan, AG Dana - Physical Chemistry Chemical Physics, 2025 - pubs.rsc.org
The pressure-dependent reactions on the N2H3 potential energy surface (PES) have been
investigated using CCSD (T)-F12/aug-cc-pVTZ-F12//B2PLYP-D3/aug-cc-pVTZ. This study …
被引用次数：1 相关文章 所有 4 个版本
[PDF] wiley.com

Perspective on automated predictive kinetics using estimates derived from large datasets

WH Green - International Journal of Chemical Kinetics, 2024 - Wiley Online Library
A longstanding project of the chemical kinetics community is to predict reaction rates and the
behavior of reacting systems, even for systems where there are no experimental data. Many …
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