Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes

Anouar Benali; Ye Luo; Hyeondeok Shin; Dale Pahls; Olle Heinonen

doi:10.1021/acs.jpcc.8b02368

Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes

Anouar Benali
, Ye Luo
, Hyeondeok Shin
, Dale Pahls
, Olle Heinonen

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

Original language	English (US)
Pages (from-to)	16683-16691
Number of pages	9
Journal	Journal of Physical Chemistry C
Volume	122
Issue number	29
DOIs	https://doi.org/10.1021/acs.jpcc.8b02368
State	Published - 2018

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10.1021/acs.jpcc.8b02368

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Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)
Gagliardi, L. (PI), Cramer, C. (CoI), Lu, C. C. (CoI), Penn, L. (CoI), Stein, A. (CoI) & Truhlar, D. G. (CoI)
U.S. DEPARTMENT OF ENERGY (USDOE)
8/1/14 → 7/31/18
Project: Research project

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title = "Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes",

author = "Anouar Benali and Ye Luo and Hyeondeok Shin and Dale Pahls and Olle Heinonen",

year = "2018",

doi = "10.1021/acs.jpcc.8b02368",

language = "English (US)",

volume = "122",

pages = "16683--16691",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "29",

}

TY - JOUR

T1 - Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes

AU - Benali, Anouar

AU - Luo, Ye

AU - Shin, Hyeondeok

AU - Pahls, Dale

AU - Heinonen, Olle

PY - 2018

Y1 - 2018

U2 - 10.1021/acs.jpcc.8b02368

DO - 10.1021/acs.jpcc.8b02368

M3 - Article

SN - 1932-7447

VL - 122

SP - 16683

EP - 16691

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 29

ER -

Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes

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Projects

Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)

Cite this