Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics.

Karen Hemelsoet, Freija De Vleeschouwer, V. Van Speybroeck, Frank De Proft, Paul Geerlings, M. Waroquier

Onderzoeksoutput: Article › peer review

7 Citaten (Scopus)

Samenvatting

@article{9ba28b9cc9124815a5563723bbfc9ec7,

title = "Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics.",

abstract = "Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics.",

keywords = "DFT",

author = "Karen Hemelsoet and {De Vleeschouwer}, Freija and {Van Speybroeck}, V. and {De Proft}, Frank and Paul Geerlings and M. Waroquier",

year = "2011",

language = "English",

volume = "12",

pages = "1100",

journal = "ChemPhysChem",

issn = "1439-4235",

publisher = "Wiley-VCH Verlag",

}

TY - JOUR

T1 - Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics.

AU - Hemelsoet, Karen

AU - De Vleeschouwer, Freija

AU - Van Speybroeck, V.

AU - De Proft, Frank

AU - Geerlings, Paul

AU - Waroquier, M.

PY - 2011

Y1 - 2011

N2 - Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics.

AB - Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics.

KW - DFT

M3 - Article

SN - 1439-4235

VL - 12

SP - 1100

JO - ChemPhysChem

JF - ChemPhysChem

ER -