References

A list of references for those interested in using PolaBer

Manuscripts can be provided upon request

PolaBer: a Program to Calculate and Visualize Distributed Atomic Polarizabilities Based on Electron Density Partitioning, Krawczuk A., Pérez D., Macchi P. (2014). J. Appl. Cryst. 47, 1452-1458.

Distributed Atomic Polarizabilities of Amino Acids and their Hydrogen-Bonded Aggregates Dos Santos L.H.R. Krawczuk A., Macchi P. (2015) J. Phys. Chem. A 119, 3285-3298.


The Role of Hydrogen Bond in Designing Molecular Optical Materials
Dos Santos L.H.R, Macchi P. (2016) Crystals, 6(4), 43.

Accurate modelling of group electrostatic potential and distributed polarizability in dipeptides
Jabłuszewska A., Krawczuk A., Dos Santos L.H.R., Macchi P. (2020) ChemPhysChem 21, 2155-2165.

Crystal Field Effects on Atomic and Functional-Group Distributed Polarizabilities of Molecular Materials
Ligorio R.F., Krawczuk A., Dos Santos L.H.R. (2020) J. Phys. Chem. A 124, 10008–10018.

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Zhang, J., Kundu, A., Elsaesser, Th., Macchi, P., Kalter, M., Eickerling, G., Scherer, W. (2022) J. Phys. Chem. Lett. 13, 4447-4454.

The Polarizability of Organometallic Bonds
Macchi P., Krawczuk A. (2015) Comput. Theor. Chem. 1053, 165-172.

Optical Properties of Metal–Organic Networks From Distributed Atomic Polarizabilities
Ernst M., Dos Santos L.H.R., Macchi P. (2016) CrystEngComm, 18, 7339-7346.

Towards a Generalized Database of Atomic Polarizabilities in Understanding Intermolecular Interactions in Crystals
Ernst M., Dos Santos L.H.R., Krawczuk A., Macchi P. (2019) RSC Publishing, ISBN:978-1-78801-079-5.

Crystal structure, vibrational frequencies and polarizability distribution in hydrogen-bonded salts of pyromellitic acid
Dos Santos, L.H.R., Krawczuk A., Diniz R. (2020) Acta Cryst. B76, 144-156.

Accurate Atom−Dipole Interaction Model for Prediction of Electrooptical Properties: From van der Waals Aggregates to Covalently Bonded Clusters
Ligorio R.F., Krawczuk A., Dos Santos L.H.R. (2021) J. Phys. Chem. A 125, 4152-4159.