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A molecular model of cubic building blocks is used to describe the mesomorphism of conical fullerenomesogens. Calculations based on density functional molecular theory and on Monte Carlo computerâ€¦ (More)

- Edward T Samulski, Chi-Duen Poon, Leah M Heist, Demetri J. Photinos
- The journal of physical chemistry letters
- 2015

Deuterium nuclear magnetic resonance ((2)H NMR) spectra of labeled molecular liquids obtained at high fields, for example, |B| = 22.3 T (950 MHz proton NMR), exhibit resolved quadrupolar splittingsâ€¦ (More)

- Alexandros G Vanakaras, Demetri J. Photinos
- The Journal of chemical physics
- 2008

An intermediate nematic phase is proposed for the interpretation of recent experimental results on phase biaxiality in bent-core nematic liquid crystals. The phase is macroscopically uniaxial but hasâ€¦ (More)

Variational cluster calculations and Monte Carlo simulations are applied to hard-body board-like models of biaxial molecules forming liquid crystalline phases. The molecular long axes are assumed forâ€¦ (More)

- Alexandros G Vanakaras, Demetri J. Photinos
- Soft matter
- 2016

We study theoretically the molecular origins of the fascinating, and still debated, nematic-nematic phase transition exhibited by symmetric, statistically achiral, mesogenic dimers. A simpleâ€¦ (More)

A theory of thermotropic nematic liquid crystals in which molecules form internally ordered clusters is presented. The formulation is based on the same molecular-field approximation and form of theâ€¦ (More)

A molecular description of the mesomorphic behaviour of globular supermolecules of radial dendritic architecture is presented. It is based on coarse grained structural and conformational features,â€¦ (More)

We use Monte Carlo algorithms to simulate, on the atomistic scale, the structure and rigidity of model linear dendronised polymers (LDPs) consisting of a poly(para-phenylene) backbone with laterallyâ€¦ (More)

- Stavros D Peroukidis, Alexandros G Vanakaras, Demetri J. Photinos
- Physical review. E, Statistical, nonlinear, andâ€¦
- 2011

The structure of nematic liquid crystals formed by bent-core mesogens (BCMs) is studied in the context of Monte Carlo simulations of a simple molecular model that captures the symmetry, shape, andâ€¦ (More)

- Demetri K. Christopoulos, Andreas F. Terzis, Alexandros G Vanakaras, Demetri J. Photinos
- The Journal of chemical physics
- 2006

We present a molecular simulation study of the structure of linear dendronized polymers. We use excluded volume interactions in the context of a generic coarse grained molecular model whoseâ€¦ (More)