A QM/MM and QM/QM/MM study of Kerr, Cotton–Mouton and Jones linear birefringences in liquid acetonitrile

Autor: Jógvan Magnus Haugaard Olsen, Tobias Fahleson, Antonio Rizzo, Patrick Norman

Publikováno v: PCCP. Physical chemistry chemical physics
20 (2018): 3831–3840. doi:10.1039/C7CP07421B
info:cnr-pdr/source/autori:T. Fahleson, J. M. H. Olsen, P. Norman and A. Rizzo/titolo:A QM%2FMM and QM%2FQM%2FMM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile/doi:10.1039%2FC7CP07421B/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2018/pagina_da:3831/pagina_a:3840/intervallo_pagine:3831–3840/volume:20
Fahleson, T, Olsen, J M H, Norman, P & Rizzo, A 2018, ' A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile ', Physical chemistry chemical physics : PCCP, vol. 20, no. 5, pp. 3831-3840 . https://doi.org/10.1039/c7cp07421b

QM/MM and QM/QM/MM protocols are applied to the ab initio study of the three linear birefringences Kerr, Cotton-Mouton, and Jones, as shown by acetonitrile in the gas and pure liquid phases. The relevant first-order properties as well as linear, quad

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4fd8ca283ed22d56ac955c4c873cafe9
https://doi.org/10.1039/c7cp07421b

TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic Acids

Autor: Roberto Improta, Joanna Kauczor, Patrick Norman, Sonia Coriani, Fabrizio Santoro, Tobias Fahleson

Publikováno v: Fahleson, T, Kauczor, J, Norman, P, Santoro, F, Improta, R & Coriani, S 2015, ' TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic Acids ', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol. 119, pp. 5476–5489 . https://doi.org/10.1021/jp512468k
The journal of physical chemistry. A 119 (2015): 5476–5489. doi:10.1021/jp512468k
info:cnr-pdr/source/autori:Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick; Santoro, Fabrizio; Improta, Roberto; Coriani, Sonia; Coriani, Sonia/titolo:TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids/doi:10.1021%2Fjp512468k/rivista:The journal of physical chemistry. A/anno:2015/pagina_da:5476/pagina_a:5489/intervallo_pagine:5476–5489/volume:119

We present a computational study of the magnetic circular dichroism (MCD) spectra in the 200-300 nm wavelength region of purine and its derivative hypoxanthine, as well as of the pyrimidine bases of nucleic acids uracil, thymine, and cytosine, using

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::13e98d311b3d017688abdc8a657ffcf2
https://hdl.handle.net/11368/2840836

Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra

Autor: Sonia Coriani, Roberto Improta, Patrick Norman, Joanna Kauczor, Tobias Fahleson, Fabrizio Santoro

Publikováno v: The journal of physical chemistry letters 5 (2014): 1806–1811. doi:10.1021/jz500633t
info:cnr-pdr/source/autori:Santoro, Fabrizio; Improta, Roberto; Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick; Coriani, Sonia/titolo:Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra/doi:10.1021%2Fjz500633t/rivista:The journal of physical chemistry letters/anno:2014/pagina_da:1806/pagina_a:1811/intervallo_pagine:1806–1811/volume:5

The relative position of La and Lb ππ* electronic states in purine nucleobases is a much debated topic, since it can strongly affect our understanding of their photoexcited dynamics. To assess this point, we calculated the absorption and magnetic c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::273a554dbb29fe892f4023f4d381e580
http://hdl.handle.net/11368/2784137