A ReaxFF Reactive Force-field for Proton Transfer Reactions in Bulk Water and Its Applications to Heterogeneous Catalysis

Adri C.T. van Duin; Chenyu Zou; Kaushik Joshi; Vyascheslav Bryantsev; William A. Goddard

doi:10.1039/9781839163296-00280

A ReaxFF Reactive Force-field for Proton Transfer Reactions in Bulk Water and Its Applications to Heterogeneous Catalysis

Adri C.T. van Duin
, Chenyu Zou
, Kaushik Joshi
, Vyascheslav Bryantsev
, William A. Goddard

Penn State University
Materials and Process Simulation Center
Beckman Institute

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

1 Citation (Scopus)

Original language	English
Title of host publication	RSC Catalysis Series
Editors	Aravind Asthagiri, Michael Janik
Publisher	Royal Society of Chemistry
Pages	280-300
Number of pages	21
DOIs	https://doi.org/10.1039/9781839163296-00280
Publication status	Published - 20 Dec 2024
Externally published	Yes

Publication series

Name	RSC Catalysis Series
Volume	48
ISSN (Print)	1757-6725
ISSN (Electronic)	1757-6733

Access to Document

10.1039/9781839163296-00280

Cite this

van Duin, A. C. T., Zou, C., Joshi, K., Bryantsev, V., & Goddard, W. A. (2024). A ReaxFF Reactive Force-field for Proton Transfer Reactions in Bulk Water and Its Applications to Heterogeneous Catalysis. In A. Asthagiri, & M. Janik (Eds.), RSC Catalysis Series (pp. 280-300). (RSC Catalysis Series; Vol. 48). Royal Society of Chemistry. https://doi.org/10.1039/9781839163296-00280

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year = "2024",

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doi = "10.1039/9781839163296-00280",

language = "English",

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A ReaxFF Reactive Force-field for Proton Transfer Reactions in Bulk Water and Its Applications to Heterogeneous Catalysis. / van Duin, Adri C.T.; Zou, Chenyu; Joshi, Kaushik et al.
RSC Catalysis Series. ed. / Aravind Asthagiri; Michael Janik. Royal Society of Chemistry, 2024. p. 280-300 (RSC Catalysis Series; Vol. 48).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

TY - CHAP

T1 - A ReaxFF Reactive Force-field for Proton Transfer Reactions in Bulk Water and Its Applications to Heterogeneous Catalysis

AU - van Duin, Adri C.T.

AU - Zou, Chenyu

AU - Joshi, Kaushik

AU - Bryantsev, Vyascheslav

AU - Goddard, William A.

PY - 2024/12/20

Y1 - 2024/12/20

U2 - 10.1039/9781839163296-00280

DO - 10.1039/9781839163296-00280

M3 - Chapter

AN - SCOPUS:85214396718

T3 - RSC Catalysis Series

SP - 280

EP - 300

BT - RSC Catalysis Series

A2 - Asthagiri, Aravind

A2 - Janik, Michael

PB - Royal Society of Chemistry

ER -