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Kauczor, Joanna
Publications (10 of 12) Show all publications
Cukras, J., Kauczor, J., Norman, P., Rizzo, A., Rikken, G. L. J. & Coriani, S. (2016). A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion. Physical Chemistry, Chemical Physics - PCCP, 18(19), 13267-13279
Open this publication in new window or tab >>A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion
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2016 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 18, no 19, p. 13267-13279Article in journal (Refereed) Published
Abstract [en]

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 Hartree-Fock and time-dependent density functional theory. Magneto-chiral dichroism and magneto-chiral birefringence spectra in the (resonant) frequency region below the first ionization threshold of R-methyloxirane and L-alanine are presented and compared with the corresponding results obtained for both the electronic circular dichroism and the magnetic circular dichroism. The additional information content yielded by the magneto-chiral phenomena, as well as their potential experimental detectability for the selected species, is discussed.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY, 2016
National Category
Other Physics Topics
Identifiers
urn:nbn:se:liu:diva-129155 (URN)10.1039/c6cp01465h (DOI)000376138000016 ()27118603 (PubMedID)
Note

Funding Agencies|University of Trieste [CHIM02-Ricerca]; PRIN funding scheme [2009C28YBF_001]; AIAS-COFUND Marie-Curie program [609033]; COST-CMTS Action COnvergent Distributed Environment for Computational Spectroscopy (CODECS) [CM1002]; Interdisciplinary Centre for Mathematical and Computational Modelling (ICM); University of Warsaw [G56-20]

Available from: 2016-06-13 Created: 2016-06-13 Last updated: 2017-11-28
Holmgaard List, N., Kauczor, J., Saue, T., Jorgen Aagaard Jensen, H. & 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. Journal of Chemical Physics, 142(24), 244111
Open this publication in new window or tab >>Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
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2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 142, no 24, p. 244111-Article in journal (Refereed) Published
Abstract [en]

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. The presentation focuses on a description of linear absorption by adopting the energy-loss approach in combination with the complex polarization propagator formulation of response theory. Going beyond the electric-dipole approximation is essential whenever studying electric-dipole-forbidden transitions, and in general, non-dipolar effects become increasingly important when addressing spectroscopies involving higher-energy photons. These two aspects are examined by our study of the near K-edge X-ray absorption fine structure of the alkaline earth metals (Mg, Ca, Sr, Ba, and Ra) as well as the trans-polyenes. In following the series of alkaline earth metals, the sizes of non-dipolar effects are probed with respect to increasing photon energies and a detailed assessment of results is made in terms of studying the pertinent transition electron densities and in particular their spatial extension in comparison with the photon wavelength. Along the series of trans-polyenes, the sizes of non-dipolar effects are probed for X-ray spectroscopies on organic molecules with respect to the spatial extension of the chromophore.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2015
National Category
Chemical Sciences
Identifiers
urn:nbn:se:liu:diva-120463 (URN)10.1063/1.4922697 (DOI)000357615100015 ()26133414 (PubMedID)
Note

Funding Agencies|Lundbeck Foundation; Danish Council for Independent Research; Knut and Alice Wallenberg Foundation [KAW-2013.0020]; Swedish Research Council [621-2014-4646]

Available from: 2015-08-12 Created: 2015-08-11 Last updated: 2017-12-04
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 A, 119(21), 5476-5489
Open this publication in new window or tab >>TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic Acids
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2015 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 119, no 21, p. 5476-5489Article in journal (Refereed) Published
Abstract [en]

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 the B3LYP and CAM-B3LYP functionals. Solvent effects, are investigated within the polarizable continuum model and by inclusion of explicit water molecules. In, general; the computed spectra are found to be in good agreement with the experimental ones, aprt from some overall blue shifts. Both the pseudo-A term shape of the MCD spectra of the purines and the B term shape of the spectra of pyrimidine base are reproduced. Our calculations also correctly reproduce the reversed phase of the MCD bands in purine compared to,that of its derivatives present in nucleic acids. Solvent effects are sizable and system specific,but they do not in general alter the qualitative shape of the spectra. The bands are dominated the-bright pi -greater than pi* transitions; and our calculations in solution nicely reproduce theft energy differences, improving the estimates obtained in the gas phase. Shoulders are predicted for purine and uracil due to n -greater than pi* excitations, but they are too weak to be observed in the. experiment.

Place, publisher, year, edition, pages
American Chemical Society, 2015
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:liu:diva-119800 (URN)10.1021/jp512468k (DOI)000355495100043 ()25648759 (PubMedID)
Note

Funding Agencies|PRIN [2010ERFKXL_008]; University of Trieste [CHIM02-Ricerca]

Available from: 2015-06-26 Created: 2015-06-26 Last updated: 2017-12-04
Pedersen, M., Hedegard, E. D., Olsen, J. M., 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, 10(3), 1164-1171
Open this publication in new window or tab >>Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method
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2014 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 10, no 3, p. 1164-1171Article in journal (Refereed) Published
Abstract [en]

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-CPP, will benefit from the highly advanced description of the environmental electrostatic potential and polarization in the PE method as well as the treatment of near-resonant effects in the CPP approach. The PE-CPP model has been implemented in a Kohn-Sham density functional theory approach, and we present pilot calculations exemplifying the implementation for the UV/vis and carbon K-edge X-ray absorption spectra of the protein plastocyanin. Furthermore, technical details associated with a PE-CPP calculation are discussed.

Place, publisher, year, edition, pages
American Chemical Society, 2014
National Category
Engineering and Technology
Identifiers
urn:nbn:se:liu:diva-106098 (URN)10.1021/ct400946k (DOI)000332913500026 ()
Available from: 2014-04-25 Created: 2014-04-24 Last updated: 2017-12-05
Kauczor, J. & Norman, P. (2014). Efficient Calculations of Molecular Linear Response Properties for Spectral Regions. Journal of Chemical Theory and Computation, 10(6), 2449-2455
Open this publication in new window or tab >>Efficient Calculations of Molecular Linear Response Properties for Spectral Regions
2014 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 10, no 6, p. 2449-2455Article in journal (Refereed) Published
Abstract [en]

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 wave functions such as the Hartree-Fock, multi-configuration self-consistent field, and Kohn-Sham density functional theory, and the key program module is the linear response equation solver. We present an implementation of the solver using the algorithm with symmetrized vectors, optimized for addressing spectral regions of a width of some 5-10 eV and a resolution below 0.1 eV. The work is illustrated by the consideration of UV-vis as well as near carbon K -edge absorption spectra of the C-60 fullerene. We demonstrate that it is possible to converge tightly response equations for hundreds of optical frequencies in resonance regions of the spectrum at a cost not much exceeding the solution of a single response equation in the nonresonant region. Our work is implemented in the molecular orbital based module of the Dalton program and serves as a documentation of the code distributed in the Dalton2013 release version.

Place, publisher, year, edition, pages
American Chemical Society, 2014
National Category
Engineering and Technology
Identifiers
urn:nbn:se:liu:diva-108930 (URN)10.1021/ct500114m (DOI)000337199300023 ()
Available from: 2014-07-15 Created: 2014-07-13 Last updated: 2017-12-05
Vaara, J., Rizzo, A., Kauczor, J., Norman, P. & Coriani, S. (2014). Nuclear spin circular dichroism. Journal of Chemical Physics, 140(13), 134103
Open this publication in new window or tab >>Nuclear spin circular dichroism
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2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 13, p. 134103-Article in journal (Refereed) Published
Abstract [en]

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 polarized nuclei, nuclear spin-induced CD (NSCD), in molecules. The NSCD ellipticity and nuclear spin-induced optical rotation (NSOR) angle correspond to the real and imaginary parts, respectively, of (complex) quadratic response functions involving the dynamic second-order interaction of the electron system with the linearly polarized light beam, as well as the static magnetic hyperfine interaction. Using the complex polarization propagator framework, NSCD and NSOR signals are obtained at frequencies in the vicinity of optical excitations. Hartree-Fock and density-functional theory calculations on relatively small model systems, ethene, benzene, and 1,4-benzoquinone, demonstrate the feasibility of the method for obtaining relatively strong nuclear spin-induced ellipticity and optical rotation signals. Comparison of the proton and carbon-13 signals of ethanol reveals that these resonant phenomena facilitate chemical resolution between non-equivalent nuclei in magneto-optic spectra.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2014
National Category
Engineering and Technology
Identifiers
urn:nbn:se:liu:diva-106854 (URN)10.1063/1.4869849 (DOI)000334577300004 ()
Available from: 2014-05-28 Created: 2014-05-23 Last updated: 2017-12-05
Santoro, F., Improta, R., Fahleson, T., Kauczor, J., Norman, P. & Coriani, S. (2014). Relative Stability of the L-a and L-b Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra. Journal of Physical Chemistry Letters, 5(11), 1806-1811
Open this publication in new window or tab >>Relative Stability of the L-a and L-b Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra
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2014 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 5, no 11, p. 1806-1811Article in journal (Refereed) Published
Abstract [en]

The relative position of L-a and L-b pi pi* 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 circular dichroism (MCD) spectra of adenine, guanine, and their nucleosides in gas-phase and aqueous solution,. exploiting recent developments in MCD computational technology within time-dependent density functional theory. MCD spectroscopy allows us to resolve the intense S-0 -greater than L-a transition from the weak S-0 -greater than L-b transition. The spectra obtained in water solution, by using B3LYP and CAM-B3LYP functionals and describing solvent effect by cluster models and by the polarizable continuum model (PCM), are in very good agreement with the experimental counterparts, thus providing direct and unambiguous evidence that the energy ordering predicted by TD-DFT, L-a less than L-b, is the correct one.

Place, publisher, year, edition, pages
American Chemical Society, 2014
National Category
Engineering and Technology
Identifiers
urn:nbn:se:liu:diva-108796 (URN)10.1021/jz500633t (DOI)000337012500005 ()
Available from: 2014-07-07 Created: 2014-07-06 Last updated: 2017-12-05
Aidas, K., Angeli, C., Bak, K. L., Bakken, V., Bast, R., Boman, L., . . . Agren, H. (2014). The Dalton quantum chemistry program system. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4(3), 269-284
Open this publication in new window or tab >>The Dalton quantum chemistry program system
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2014 (English)In: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, ISSN 1759-0876, Vol. 4, no 3, p. 269-284Article in journal (Refereed) Published
Abstract [en]

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.

Place, publisher, year, edition, pages
Wiley, 2014
National Category
Engineering and Technology
Identifiers
urn:nbn:se:liu:diva-106677 (URN)10.1002/wcms.1172 (DOI)000334522200006 ()
Available from: 2014-05-21 Created: 2014-05-19 Last updated: 2014-05-21
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, 139(21), 211102
Open this publication in new window or tab >>Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory
2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 139, no 21, p. 211102-Article in journal (Refereed) Published
Abstract [en]

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 approximate doubles, and coupled cluster singles and doubles. The solver is the keystone element for the development of damped coupled cluster response methods for linear and nonlinear effects in resonant frequency regions.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2013
National Category
Engineering and Technology
Identifiers
urn:nbn:se:liu:diva-103293 (URN)10.1063/1.4840275 (DOI)000328636400002 ()
Available from: 2014-01-17 Created: 2014-01-16 Last updated: 2017-12-06
Kauczor, J., Norman, P. & Saidi, W. A. (2013). Non-additivity of polarizabilities and van der Waals C-6 coefficients of fullerenes. Journal of Chemical Physics, 138(11)
Open this publication in new window or tab >>Non-additivity of polarizabilities and van der Waals C-6 coefficients of fullerenes
2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 138, no 11Article in journal (Refereed) Published
Abstract [en]

We present frequency-dependent polarizabilities and C-6 dipole-dipole dispersion coefficients for a wide range of fullerene molecules including C-60, C-70, C-78, C-80, C-82, and C-84. The static and dynamic polarizabilities at imaginary frequencies are computed using time-dependent Hartree-Fock, B3LYP, and CAM-B3LYP ab initio methods by employing the complex linear polarization propagator and are subsequently utilized to determine the C-6 coefficients using the Casimir-Polder relation. Overall, the C60 and C70 average static polarizabilities alpha(0) agree to better than 2% with linear-response coupledcluster single double and experimental benchmark results, and the C-6 coefficient of C-60 agrees to better than 1% with the best accepted value. B3LYP provides the best agreement with benchmark results with deviations less than 0.1% in alpha(0) and C-6. We find that the static polarizabilities and the C-6 coefficients are non-additive, and scale, respectively, as N1.2 and N2.2 with the number of carbon atoms in the fullerene molecule. The exponent for C-6 power-dependence on N is much smaller than the value predicted recently based on a classical-metallic spherical-shell approximation of the fullerenes.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2013
National Category
Engineering and Technology
Identifiers
urn:nbn:se:liu:diva-91546 (URN)10.1063/1.4795158 (DOI)000316544500009 ()
Note

Funding Agencies|Swedish Research Council|621-2010-5014|National Supercomputer Centre (NSC), Sweden||

Available from: 2013-04-26 Created: 2013-04-26 Last updated: 2017-12-06
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