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

The Journal of Physical Chemistry. a
Leonardo H R Dos SantosPiero Macchi

Abstract

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.

References

Jul 13, 2005·The Journal of Chemical Physics·Muneaki KamiyaKimihiko Hirao
Jul 26, 2006·The Journal of Chemical Physics·A KrishtalC Van Alsenoy
Apr 21, 2007·The Journal of Chemical Physics·Patrick BultinckRamon Carbó-Dorca
Aug 28, 2007·The Journal of Physical Chemistry. a·Sérgio Filipe SousaMaria João Ramos
Feb 24, 2011·The Journal of Chemical Physics·Marc de Wergifosse, Benoît Champagne
Sep 16, 2011·The Journal of Physical Chemistry. a·D GeldofC Van Alsenoy
Oct 11, 2011·Journal of Chemical Theory and Computation·Ewa PapajakDonald G Truhlar

❮ Previous
Next ❯

Citations

Jan 27, 2016·Journal of the American Chemical Society·Leonardo H R Dos SantosPiero Macchi
Mar 1, 2018·Chemistry : a European Journal·Alessandro GenoniSimon Grabowsky
Jul 6, 2019·Physical Chemistry Chemical Physics : PCCP·Sebastian P SitkiewiczEduard Matito
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Leonardo H R Dos SantosRenata Diniz
Aug 20, 2019·Chemistry : a European Journal·Kasper Tolborg, Bo B Iversen
Jul 11, 2019·Journal of Computational Chemistry·Natieli Alves da Silva, Roberto Luiz Andrade Haiduke
Jan 14, 2021·Journal of Chemical Theory and Computation·Marc MontillaPedro Salvador
Jul 28, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Angelika JabłuszewskaPiero Macchi
Nov 21, 2020·The Journal of Physical Chemistry. a·Raphael F LigorioLeonardo H R Dos Santos
Jul 12, 2019·The Journal of Physical Chemistry. a·Théo LeducBenoît Guillot

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Proceedings of the National Academy of Sciences of the United States of America
O Sinanoğlu
© 2021 Meta ULC. All rights reserved