Anharmonic Correction to Free Energy Barriers from DFT-Based Molecular Dynamics Using Constrained Thermodynamic Integration

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Title	Anharmonic Correction to Free Energy Barriers from DFT-Based Molecular Dynamics Using Constrained Thermodynamic Integration
Author	Amsler Jonas Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV

Co-authors	Plessow Philipp N. Studt Felix
Source document	Journal of Chemical Theory and Computation. Vol.19, iss. 9 (2023), pp. 2455-2468
Language	eng - English
Country	US - United States of America
URL	URL link
Document kind	rozpis článkov z periodík (rbx)
Citations	VAN SPEYBROECK, V. - BOCUS, M. - CNUDDE, P. - VANDUYFHUYS, L. Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations. In ACS CATALYSIS. ISSN 2155-5435, AUG 15 2023, vol. 13, no. 17, p. 11455-11493. Dostupné na: https://doi.org/10.1021/acscatal.3c01945.
Category	ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted)
Category of document (from 2022)	V3 - Vedecký výstup publikačnej činnosti z časopisu
Type of document	článok
Year	2023
Registered in	WOS
Registered in	SCOPUS
Registered in	CCC
DOI	10.1021/acs.jctc.3c00169

article

	File name	Access	Size	Downloaded	Type	License
	Anharmonic Correction to Free Energy Barriers from DFT-Based.pdf	Neprístupný/archív	4.9 MB	3	Publisher's version

rok	CC	IF	IF Q (best)	JCR Av Jour IF Perc	SJR	SJR Q (best)	CiteScore
	A

rok vydania	rok metriky	IF	IF Q (best)	SJR	SJR Q (best)
2023	2022	5.5	Q1	1.665	Q1

Number of the records: 1