Correction to Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Journal Article · Tue Jul 14 04:00:00 EDT 2020 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.0c00554· OSTI ID:1638936

Bramley, Gabriel A. ^[1]; Nguyen, Manh Thuong ^[2]; Glezakou, Vassiliki-Alexandra ^[2]; Rousseau, Roger J. ^[2]; Skylaris, Chris-Kriton ^[3]

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1. VISITORS
2. BATTELLE (PACIFIC NW LAB)
3. University of Southampton

This errata is to correct the acknowledgment in the original published article. G.B. (partial support), V.-A.G., M.-T.N., and R.R. were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. Computer resources were provided by Research Computing at Pacific Northwest National Laboratory and the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231. PNNL is operated by Battelle for the U.S. Department of Energy under Contract DE-AC05-76RL01830. G.B. acknowledges the EPSRC for partial support in PhD funding. The authors acknowledge the use of the IRIDIS High Performance Computing Facility (IRIDIS 5) and associated support services at the University of Southampton in the completion of this work. We are grateful to the UK Materials and Molecular Modeling Hub (Thomas HPC) for computational resources, which is partially funded by EPSRC (EP/P020194/1).

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1638936
• Report Number(s): PNNL-SA-153798
• Journal Information: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 7 Vol. 16
• Country of Publication: United States
• Language: English

Related Subjects

continuum solvation
metal/water interfaces
ab initio molecular dynamics
phenol adsorption