نتایج جستجو برای: ensity functional theory

تعداد نتایج: 1318135  

2006
Chantal T. Falzon Feng Wang

Binding energy spectra and orbital momentum distributions of the two most stable conformers of L-alanine are investigated. Molecular properties such as geometry and dipole moments agree well with available experimental and previous theoretical investigations. Dual space analysis is employed to study the binding energy spectra in coordinate space based on B3LYP/TZVP density functional calculatio...

2013
Rickard Armiento Ann E. Mattsson R. Armiento A. E. Mattsson

2017
René Van Roij Bela Mulder

We argue that the possibility to observe a stable biaxial nematic phase in a binary mixture of prolate and oblate hard particles is seriously limited by the existence of entropydriven demixing. This result follows from a simple Onsager-type density functional theory. An important feature15 the coupling of the demixing mechanism to the orientational order of the system. The strength of this coup...

Journal: :Computer Physics Communications 2012
Miguel A. L. Marques Micael J. T. Oliveira Tobias Burnus

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