Výsledky vyhledávání - "Joanna Kauczor"

Efficient Calculations of Molecular Linear Response Properties for Spectral Regions

Publikováno v: Journal of Chemical Theory and Computation. 10:2449-2455

Molecular spectra can be determined from molecular response functions, by solving the so-called damped response equations using the complex polarization propagator approach. The overall structure of response equations is identical for variational wav

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77a0105780a24294a8edf878c1ae3044
https://doi.org/10.1021/ct500114m

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Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method

Autor: Jacob Kongsted, Morten N. Pedersen, Patrick Norman, Jógvan Magnus Haugaard Olsen, Joanna Kauczor, Erik D. Hedegård

Publikováno v: Pedersen, M N, Hedegård, E D, Olsen, J M H, Kauczor, J, Norman, P & Kongsted, J 2014, ' Damped Response Theory in Combination with Polarizable Environments : The Polarizable Embedding Complex Polarization Propagator Method ', Journal of Chemical Theory and Computation, vol. 10, pp. 1164-1171 . https://doi.org/10.1021/ct400946k

We present a combination of the polarizable embedding (PE) scheme with the complex polarization propagator (CPP) method with the aim of calculating response properties including relaxation for large and complex systems. This new approach, termed PE-C

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6431156d347fe326970b16a9404b12a
https://doi.org/10.1021/ct400946k

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A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion

Autor: Antonio Rizzo, Geert L. J. A. Rikken, Patrick Norman, Janusz Cukras, Sonia Coriani, Joanna Kauczor

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2017
Cukras, J, Kauczor, J, Norman, P, Rizzo, A, Rikken, G L J A & Coriani, S 2016, ' A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion ', Physical Chemistry Chemical Physics, vol. 18, pp. 13267-13279 . https://doi.org/10.1039/c6cp01465h
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017

A computational protocol for magneto-chiral dichroism and magneto-chiral birefringence dispersion is presented within the framework of damped response theory, also known as complex polarization propagator theory, at the level of time-dependent Hartre

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::996a6a82f1162dc0e8bf7b82bd689583
http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C6CP01465H#!divAbstract

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On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations

Autor: Joanna Kauczor, Patrick Norman, Poul Jørgensen

Publikováno v: Kauczor, J, Jørgensen, P & Norman, P 2011, ' On the Efficiency of Algorithms for Solving Hartree–Fock and Kohn–Sham Response Equations ', Journal of Chemical Theory and Computation, vol. 7, no. 6, pp. 1610-1630 . https://doi.org/10.1021/ct100729t

The response equations as occurring in the Hartree–Fock, multiconfigurational self-consistent field, and Kohn–Sham density functional theory have identical matrix structures. The algorithms that are used for solving these equations are discussed,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6d273d1ee2f5645c13f9cdfd54ec775
https://pubmed.ncbi.nlm.nih.gov/26596429

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Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation

Autor: Joanna Kauczor, Nanna Holmgaard List, Patrick Norman, Hans Jørgen Aagaard Jensen, Trond Saue

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2015, 142 (24), pp.244111. ⟨10.1063/1.4922697⟩
List, N H, Kauzcor, J, Saue, T, Jensen, H J A & Norman, P 2015, ' Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation ', The Journal of Chemical Physics, vol. 142, 244111 . https://doi.org/10.1063/1.4922697

We present a formulation of molecular response theory for the description of a quantum mechanical molecular system in the presence of a weak, monochromatic, linearly polarized electromagnetic field without introducing truncated multipolar expansions.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3becd5947de8474adafd4bceee27b804
http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-120463

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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

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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

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Nuclear spin circular dichroism

Autor: Antonio Rizzo, Juha Vaara, Sonia Coriani, Patrick Norman, Joanna Kauczor

Publikováno v: The Journal of chemical physics 140 (2014): 134103. doi:10.1063/1.4869849
info:cnr-pdr/source/autori:Vaara, Juha; Rizzo, Antonio; Kauczor, Joanna; Norman, Patrick; Coriani, Sonia/titolo:Nuclear spin circular dichroism/doi:10.1063%2F1.4869849/rivista:The Journal of chemical physics/anno:2014/pagina_da:134103/pagina_a:/intervallo_pagine:134103/volume:140

Recent years have witnessed a growing interest in magneto-optic spectroscopy techniques that use nuclear magnetization as the source of the magnetic field. Here we present a formulation of magnetic circular dichroism (CD) due to magnetically polarize

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d2c79abf0fb395b030f1c2543f0fe6f
https://hdl.handle.net/11368/2784140

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Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory

Autor: Ove Christiansen, Sonia Coriani, Joanna Kauczor, Patrick Norman

Publikováno v: Kauczor, J, Norman, P, Christiansen, O & Coriani, S 2013, ' Communication : A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory ', Journal of Chemical Physics, vol. 139, no. 21, 211102 . https://doi.org/10.1063/1.4840275

We present a reduced-space algorithm for solving the complex (damped) linear response equations required to compute the complex linear response function for the hierarchy of methods: coupled cluster singles, coupled cluster singles and iterative appr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1507c300e3529897a6455985704d437f
https://hdl.handle.net/11368/2755767

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