Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations

Jihan Kim, Li-Chiang Lin, Kyuho Lee, Jeffrey B. Neaton, Berend Smit

Research output: Contribution to journal › Article › peer-review

21 Scopus citations

Original language	English (US)
Pages (from-to)	2693-2701
Number of pages	9
Journal	Journal of Physical Chemistry C
Volume	118
Issue number	5
DOIs	https://doi.org/10.1021/jp412368m
State	Published - 2014

Publisher link

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title = "Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations",

author = "Jihan Kim and Li-Chiang Lin and Kyuho Lee and Neaton, {Jeffrey B.} and Berend Smit",

year = "2014",

doi = "10.1021/jp412368m",

language = "English (US)",

volume = "118",

pages = "2693--2701",

journal = "Journal of Physical Chemistry C",

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publisher = "American Chemical Society",

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TY - JOUR

T1 - Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations

AU - Kim, Jihan

AU - Lin, Li-Chiang

AU - Lee, Kyuho

AU - Neaton, Jeffrey B.

AU - Smit, Berend

PY - 2014

Y1 - 2014

U2 - 10.1021/jp412368m

DO - 10.1021/jp412368m

M3 - Article

SN - 1932-7447

VL - 118

SP - 2693

EP - 2701

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 5

ER -