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

Rezende dos Santos, Leonardo Humberto; Krawczuk, Anna Malgorzata; Macchi, Piero (2015). Distributed Atomic Polarizabilities of Amino Acids and their Hydrogen-Bonded Aggregates. Journal of physical chemistry. A, 119(13), pp. 3285-3298. American Chemical Society 10.1021/acs.jpca.5b00069

[img] Text
acs.jpca.pdf - Published Version
Restricted to registered users only
Available under License Publisher holds Copyright.

Download (3MB) | Request a copy
[img]
Preview
Text
accepted version.pdf - Accepted Version
Available under License Publisher holds Copyright.

Download (1MB) | Preview

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.

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry
08 Faculty of Science > Other Institutions > Teaching Staff, Faculty of Science

UniBE Contributor:

Rezende dos Santos, Leonardo Humberto; Krawczuk, Anna Malgorzata and Macchi, Piero

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

1089-5639

Publisher:

American Chemical Society

Language:

English

Submitter:

Piero Macchi

Date Deposited:

01 Dec 2015 10:48

Last Modified:

09 Sep 2017 20:54

Publisher DOI:

10.1021/acs.jpca.5b00069

BORIS DOI:

10.7892/boris.73215

URI:

https://boris.unibe.ch/id/eprint/73215

Actions (login required)

Edit item Edit item
Provide Feedback