Ab initio thermodynamics of liquid and solid water

Bingqing Cheng; Edgar A. Engel; Joerg Behler; Christoph Dellago; Michele Ceriotti

doi:10.1073/pnas.1815117116

Ab initio thermodynamics of liquid and solid water

Bingqing Cheng (Korresp. Autor*in), Edgar A. Engel, Joerg Behler, Christoph Dellago, Michele Ceriotti

Computergestützte Physik und Physik der Weichen Materie

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

Originalsprache	Englisch
Seiten (von - bis)	1110-1115
Seitenumfang	6
Fachzeitschrift	Proceedings of the National Academy of Sciences of the United States of America (PNAS)
Jahrgang	116
Ausgabenummer	4
DOIs	https://doi.org/10.1073/pnas.1815117116
Publikationsstatus	Veröffentlicht - 22 Jan. 2019

ÖFOS 2012

103006 Chemische Physik
103018 Materialphysik

Zugriff auf Dokument

10.1073/pnas.1815117116

Andere Dateien und Links

ViCoM II: Vienna Computational Materials Laboratory
Süss, D., Kresse, G., Held, K., Verstraete, F., Burgdorfer, J., Mauser, N., Blaha, P., Mohn, P., Podloucky, R., Dellago, C. & Resch, A.
1/06/10 → 30/06/19
Projekt: Forschungsförderung

Zitationsweisen

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title = "Ab initio thermodynamics of liquid and solid water",

keywords = "ab initio thermodynamics, machine-learning potential, water, density functional theory, nuclear quantum effects, VAN-DER-WAALS, STACKING DISORDER, CUBIC ICE, NUCLEAR, DENSITY, DYNAMICS, MODEL, Water, Nuclear quantum effects, Machine-learning potential, Ab initio thermodynamics, Density functional theory",

author = "Bingqing Cheng and Engel, {Edgar A.} and Joerg Behler and Christoph Dellago and Michele Ceriotti",

year = "2019",

month = jan,

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doi = "10.1073/pnas.1815117116",

language = "English",

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T1 - Ab initio thermodynamics of liquid and solid water

AU - Cheng, Bingqing

AU - Engel, Edgar A.

AU - Behler, Joerg

AU - Dellago, Christoph

AU - Ceriotti, Michele

PY - 2019/1/22

Y1 - 2019/1/22

KW - ab initio thermodynamics

KW - machine-learning potential

KW - water

KW - density functional theory

KW - nuclear quantum effects

KW - VAN-DER-WAALS

KW - STACKING DISORDER

KW - CUBIC ICE

KW - NUCLEAR

KW - DENSITY

KW - DYNAMICS

KW - MODEL

KW - Water

KW - Nuclear quantum effects

KW - Machine-learning potential

KW - Ab initio thermodynamics

KW - Density functional theory

UR - https://arxiv.org/abs/1811.08630

UR - http://www.scopus.com/inward/record.url?scp=85060284020&partnerID=8YFLogxK

U2 - 10.1073/pnas.1815117116

DO - 10.1073/pnas.1815117116

M3 - Article

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JO - Proceedings of the National Academy of Sciences of the United States of America (PNAS)

JF - Proceedings of the National Academy of Sciences of the United States of America (PNAS)

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ER -

Ab initio thermodynamics of liquid and solid water

ÖFOS 2012

Zugriff auf Dokument

Andere Dateien und Links

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Projekte

ViCoM II: Vienna Computational Materials Laboratory

Zitationsweisen