Density Functional Theory Calculation of Bonding and Charge Parameters for Molecular Dynamics Studies of [FeFe] Hydrogenases

Research output: Contribution to journal › Article

Original language	American English
Pages (from-to)	1137-1145
Number of pages	9
Journal	Journal of Chemical Theory and Computation
Volume	5
Issue number	4
DOIs	https://doi.org/10.1021/ct800342w
State	Published - 2009

NREL Publication Number

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title = "Density Functional Theory Calculation of Bonding and Charge Parameters for Molecular Dynamics Studies of [FeFe] Hydrogenases",

keywords = "basic sciences, chemistry",

author = "NREL",

year = "2009",

doi = "10.1021/ct800342w",

language = "American English",

volume = "5",

pages = "1137--1145",

journal = "Journal of Chemical Theory and Computation",

issn = "1549-9618",

publisher = "American Chemical Society",

number = "4",

}

TY - JOUR

T1 - Density Functional Theory Calculation of Bonding and Charge Parameters for Molecular Dynamics Studies of [FeFe] Hydrogenases

AU - NREL, null

PY - 2009

Y1 - 2009

KW - basic sciences

KW - chemistry

U2 - 10.1021/ct800342w

DO - 10.1021/ct800342w

M3 - Article

SN - 1549-9618

VL - 5

SP - 1137

EP - 1145

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 4

ER -