Lo Presti Group

"Experimental and computational research on crystal chemistry"



New features include crystallographic utilities to produce average structures, nanoparticles and Debye scattering output; anharmonic correction for stretching; biased Molecular Dynamics to sample aggregation phenomena.

Added a new Tutorial (T12) on simulation of solvated nanoparticles; Tutorial 11 was updated with new features.

Special Issue on "Charge Density for Physical Properties in Crystals"

Contributions presented: 

Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation

Experimental Charge Density Analysis and Electrostatic Properties of Crystalline 1,3-Bis(Dimethylamino)Squaraine and Its Dihydrate from Low Temperature (T = 18 and 20 K) XRD Data

Effect of Doping on the Electrical Characteristics of ZnSe

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