Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution

Physical Chemistry Chemical Physics : PCCP
Costantino ZazzaMassimiliano Aschi

Abstract

Assessment of the perturbed matrix method (PMM) ability in reproducing valence UV absorption spectra is carried out on two model systems: 1,2,3-triazine in methanol solution and uracil in water solution. Results show that even using the simplest definition of the quantum center, i.e. the portion of the system explicitly treated quantum mechanically, PMM provides rather good results. This paper further confirms the possibility of using PMM as a theoretical-computational tool, complementary to other methodologies, for addressing the electronic properties in molecular systems of high complexity.

References

Oct 1, 1977·Biopolymers·C A Sprecher, W C Johnson
Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jun 13, 2002·Journal of the American Chemical Society·Nina IsmailMichael A Robb
Jan 28, 2003·Journal of Computational Chemistry·Carles CurutchetF Javier Luque
Jun 14, 2003·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Keiji Morokuma
Jul 3, 2003·Journal of the American Chemical Society·Manuela Merchán, Luis Serrano-Andrés
Dec 5, 2003·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ute F RöhrigUrsula Rothlisberger
Mar 11, 2004·Journal of Computational Chemistry·Jun Zeng, Daiqian Xie
Mar 18, 2004·Journal of Computational Chemistry·Massimiliano AschiAndrea Amadei
Nov 4, 2004·Journal of the American Chemical Society·Roberto Improta, Vincenzo Barone
Feb 4, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Massimiliano AschiAndrea Amadei
Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi
Feb 14, 2006·Physical Chemistry Chemical Physics : PCCP·Jerzy KarpiukJacek Nowacki

❮ Previous
Next ❯

Citations

Mar 5, 2009·The Journal of Chemical Physics·Andrea AmadeiMassimiliano Aschi
Nov 18, 2015·Journal of Chemical Theory and Computation·Dalibor HršakChristof Hättig
Aug 17, 2016·Journal of Chemical Theory and Computation·L Martínez-FernándezR Improta
Oct 4, 2007·Physical Chemistry Chemical Physics : PCCP·Valdemir LudwigSylvio Canuto
May 7, 2010·Physical Chemistry Chemical Physics : PCCP·Mihajlo Etinski, Christel M Marian
May 5, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·David PicconiRoberto Improta
Sep 6, 2008·The Journal of Physical Chemistry. a·Evgeny EpifanovskyAnna I Krylov
Sep 29, 2009·The Journal of Physical Chemistry. B·Roberto ImprotaFabrizio Santoro
Jan 19, 2010·The Journal of Physical Chemistry. B·Massimiliano AschiAndrea Amadei
Jan 12, 2010·Journal of Chemical Theory and Computation·Jógvan Magnus OlsenJacob Kongsted
Sep 14, 2010·The Journal of Physical Chemistry. B·Akos BányászRoberto Improta
Apr 28, 2007·The Journal of Physical Chemistry. B·Costantino ZazzaMassimiliano Aschi
Feb 22, 2008·The Journal of Physical Chemistry. B·Costantino ZazzaMassimiliano Aschi
Dec 22, 2006·The Journal of Physical Chemistry. B·Manuela MerchánDaniel Peláez

❮ 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

Journal of the American Chemical Society
Manuela Merchán, Luis Serrano-Andrés
Proceedings of the National Academy of Sciences of the United States of America
Luis Serrano-AndrésAntonio C Borin
© 2022 Meta ULC. All rights reserved