A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment

A. Silvestri; A. Budi; E. Ataman; M. H. M. Olsson; M. P. Andersson; S. L. S. Stipp; J. D. Gale; P. Raiteri

doi:10.1021/acs.jpcc.7b06700

A Quantum Mechanically Derived Force Field To Predict CO₂ Adsorption on Calcite {10.4} in an Aqueous Environment

A. Silvestri, A. Budi, E. Ataman, M. H. M. Olsson, M. P. Andersson, S. L. S. Stipp, J. D. Gale, P. Raiteri

Department of Chemistry

11 Citations (Scopus)

Original language	English
Journal	The Journal of Physical Chemistry Part C
Volume	121
Issue number	43
Pages (from-to)	24025-24035
Number of pages	11
ISSN	1932-7447
DOIs	https://doi.org/10.1021/acs.jpcc.7b06700
Publication status	Published - 2 Nov 2017

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10.1021/acs.jpcc.7b06700

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title = "A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment",

author = "A. Silvestri and A. Budi and E. Ataman and Olsson, {M. H. M.} and Andersson, {M. P.} and Stipp, {S. L. S.} and Gale, {J. D.} and P. Raiteri",

year = "2017",

month = nov,

day = "2",

doi = "10.1021/acs.jpcc.7b06700",

language = "English",

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AU - Silvestri, A.

AU - Budi, A.

AU - Ataman, E.

AU - Olsson, M. H. M.

AU - Andersson, M. P.

AU - Stipp, S. L. S.

AU - Gale, J. D.

AU - Raiteri, P.

PY - 2017/11/2

Y1 - 2017/11/2

U2 - 10.1021/acs.jpcc.7b06700

DO - 10.1021/acs.jpcc.7b06700

M3 - Journal article

SN - 1932-7447

VL - 121

SP - 24025

EP - 24035

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

IS - 43

ER -

A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment

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A Quantum Mechanically Derived Force Field To Predict CO₂ Adsorption on Calcite {10.4} in an Aqueous Environment