Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties
- 9 September 2021
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry C
- Vol. 125 (37), 20249-20260
- https://doi.org/10.1021/acs.jpcc.1c04009
Abstract
No abstract availableFunding Information
- Basic Energy Sciences (0000232253, DE-AC02-06CH11357)
This publication has 44 references indexed in Scilit:
- Optimized norm-conserving Vanderbilt pseudopotentialsPhysical Review B, 2013
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuThe Journal of Chemical Physics, 2010
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materialsJournal of Physics: Condensed Matter, 2009
- Adsorption Entropies and Enthalpies and Their Implications for Adsorbate DynamicsThe Journal of Physical Chemistry C, 2009
- Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bondPhysical Review B, 2007
- Generalized Neural-Network Representation of High-Dimensional Potential-Energy SurfacesPhysical Review Letters, 2007
- Introduction to Active Thermochemical Tables: Several “Key” Enthalpies of Formation RevisitedThe Journal of Physical Chemistry A, 2004
- Thermodynamic Consistency in Microkinetic Development of Surface Reaction MechanismsThe Journal of Physical Chemistry B, 2003
- Thermal Contraction and Disordering of the Al(110) SurfacePhysical Review Letters, 1999
- Generalized Gradient Approximation Made SimplePhysical Review Letters, 1996