Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework

Danny E. P. Vanpoucke; Kurt Lejaeghere; Veronique Van Speybroeck; Michel Waroquier; An Ghysels

doi:10.1021/acs.jpcc.5b06809

Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework

Danny E. P. Vanpoucke, Kurt Lejaeghere, Veronique Van Speybroeck, Michel Waroquier, An Ghysels^*

^*Corresponding author for this work

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

Original language	English
Pages (from-to)	23752-23766
Number of pages	15
Journal	Journal of Physical Chemistry C
Volume	119
Issue number	41
DOIs	https://doi.org/10.1021/acs.jpcc.5b06809
Publication status	Published - 15 Oct 2015
Externally published	Yes

Keywords

METAL-ORGANIC-FRAMEWORK
NORMAL-MODE ANALYSIS
STRUCTURAL TRANSITION
NEUTRON-SCATTERING
ADSORPTION
STATE
STRESS
MIL-53
CO2
THERMODYNAMICS

Access to Document

10.1021/acs.jpcc.5b06809

Cite this

@article{1f40ebc0794749af80e6f7e7c2cfb2d5,

title = "Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework",

keywords = "METAL-ORGANIC-FRAMEWORK, NORMAL-MODE ANALYSIS, STRUCTURAL TRANSITION, NEUTRON-SCATTERING, ADSORPTION, STATE, STRESS, MIL-53, CO2, THERMODYNAMICS",

author = "Vanpoucke, {Danny E. P.} and Kurt Lejaeghere and {Van Speybroeck}, Veronique and Michel Waroquier and An Ghysels",

year = "2015",

month = oct,

day = "15",

doi = "10.1021/acs.jpcc.5b06809",

language = "English",

volume = "119",

pages = "23752--23766",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "41",

}

Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes : The Challenge of the Flexible Nanoporous MIL-47(V) Framework. / Vanpoucke, Danny E. P.; Lejaeghere, Kurt; Van Speybroeck, Veronique; Waroquier, Michel; Ghysels, An.

In: Journal of Physical Chemistry C, Vol. 119, No. 41, 15.10.2015, p. 23752-23766.

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

TY - JOUR

T1 - Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes

T2 - The Challenge of the Flexible Nanoporous MIL-47(V) Framework

AU - Vanpoucke, Danny E. P.

AU - Lejaeghere, Kurt

AU - Van Speybroeck, Veronique

AU - Waroquier, Michel

AU - Ghysels, An

PY - 2015/10/15

Y1 - 2015/10/15

KW - METAL-ORGANIC-FRAMEWORK

KW - NORMAL-MODE ANALYSIS

KW - STRUCTURAL TRANSITION

KW - NEUTRON-SCATTERING

KW - ADSORPTION

KW - STATE

KW - STRESS

KW - MIL-53

KW - CO2

KW - THERMODYNAMICS

U2 - 10.1021/acs.jpcc.5b06809

DO - 10.1021/acs.jpcc.5b06809

M3 - Article

VL - 119

SP - 23752

EP - 23766

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 41

ER -