Understanding the structure and electronic properties of molecular crystals under pressure: Application of dispersion corrected DFT to oligoacenes

Journal of Physical Chemistry A

Volumn 117, Issue 34, 2013, Pages 8323-8331

  Schatschneider, Bohdan ^a   Monaco, Stephen ^a   Tkatchenko, Alexandre ^b   Liang, Jian Jie ^c  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^c ACCELRYS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISPERSION CORRECTION; ELEVATED PRESSURE; GENERALIZED GRADIENTS; HYBRID FUNCTIONALS; MOLECULAR IDENTITIES; POLYCYCLIC AROMATIC HYDROCARBON (PAH); PRESSURE DEPENDENCE; PRESSURE-INDUCED PHASE TRANSITION;

DISPERSIONS; MOLECULAR CRYSTALS; NAPHTHALENE; POLYCYCLIC AROMATIC HYDROCARBONS;

ELECTRONIC PROPERTIES;

EID: 84883369232     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp406573n     Document Type: Conference Paper

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