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Distributed Atomic Polarizabilities of Amino Acids and their Hydrogen-Bonded Aggregates

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Publication date 2015
Author Dos Santos Leonardo H. R., Krawczuk Anna, Macchi Piero,
Project Properties of metal-organic materials from accurate electron density determination
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Original article (peer-reviewed)

Journal Journal of Physical Chemistry A
Volume (Issue) 119
Page(s) 3285 - 3298
Title of proceedings Journal of Physical Chemistry A
DOI 10.1021/acs.jpca.5b00069

Open Access

Type of Open Access Repository (Green Open Access)


With the purpose of rational design of optical materials, distributed atomic polarizabilities of amino acid molecules and their hydrogen-bonded aggregates are calculated in order to identify the most efficient functional groups, able to buildup larger electric susceptibilities in crystals. Moreover, we carefully analyze how the atomic polarizabilities depend on the one-electron basis set or the many-electron Hamiltonian, including both wave function and density functional theory methods. This is useful for selecting the level of theory that best combines high accuracy and low computational costs, very important in particular when using the cluster method to estimate susceptibilities of molecular-based materials.