Liquid crystals playing a crucial role in material sciences show increasing potential
applications in nanotechnology and industry. Generally, thermodynamic and dynamic …

A new approach is proposed for analysis of NMR parameters in general, and residual
dipolar couplings in particular. The method, which enables construction of the …

Bulk phase atomistic computer simulations of 4-n-pentyl-4 '-cyanobiphenyl (5CB) were
performed with a specific force field obtained from ab initio and DFT calculations. The …

In this work we present solid-state nuclear magnetic-resonance experiments to study
decoherence in the dynamics of many-spin systems. We characterize the global Loschmidt …

This paper describes a new approach for analysis of residual dipolar couplings (RDCs). The
method, which focuses on construction of the conformational distribution function, is applied …

The influence of force field details in all-atom molecular dynamics (MD) simulations on the
predicted thermodynamic, structural, and dynamic properties of bulk 4-cyano-4ʹ …

A new intermolecular force field for the liquid-crystal-forming molecule 5CB (4-cyano, 4 'n-
pentyl biphenyl) has been derived from two-body interaction energies, obtained by the …

Due to their exquisite sensitivity to bond vector orientations and distances, residual dipolar
couplings are emerging as a powerful NMR methodology for probing the conformational …

A method for the calculation of the two-body intermolecular potential which can be applied to
large molecules is presented. Each monomer is fragmented in a number of moieties whose …

A modified version of the maximum entropy principle, called “constrained maximum entropy”
method (MEC), is revisited to combine the information obtained in computer simulations of …