Search for author: Z. Rinkevicius

Found: 59 entries.

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1.

Amyloid Fibril Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe N. Arul Murugan, J.M. Olsen, J. Kongsted, Z. Rinkevicius, K. Aidas and H. Ågren J. Phys. Chem. Letters, 4(1), 70 (2013) DOI: 10.1021/jz3018557

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2.

EPR spin Hamiltonian parameters of encapsulated spin-labels: Impact of the hydrogen bonding topology B. Frecus, Z. Rinkevicius, N. Arul Murugan, O. Vahtras, J. Kongsted and H. Ågren Phys. Chem. Chem. Phys. 15, 2427-2434 (2013) DOI: 10.1039/C2CP43951D

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3.

Hybrid density functional -- molecular mechanics calculations for core-electron binding energies of glycine in water solution J. Niskanen, N. Arul Murugan, Z. Rinkevicius, O. Vahtras, C. Li, S. Monti, V. Carravetta and H. Ågren Phys, Chem. Chem. Phys. 15, 244. (2013)

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4.

π-stacking effects on the EPR parameters of a prototypical DNA spin label B. Frecus, Z. Rinkevicius and H. Ågren Phys. Chem. Chem. Phys., 00, 000 (2013) DOI: 10.1039/C3CP51129D

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5.

Binding Mechanism and Magnetic Properties of A Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic Simulations and First-Principles Calculations X. Li, Z. Rinkevicius, J. Kongsted, N. Arul Murugan and H. Ågren JCTC, 8(11), 4766–4774 (2012) DOI: 10.1021/ct300606q

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6.

Color modeling of protein optical probes N. Arul Murugan, J. Kongsted, Z. Rinkevicius and H. Ågren Phys. Chem. Chem. Phys., vol. 14, pp. 1107-1112 (2012) DOI: 10.1039/C1CP23060C

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7.

Encapsulation influence on EPR parameters of spin-labels: 2,2,6,6-tetramethyl-4-methoxypiperidine-1-oxyl in cucurbit[8]uril Z. Rinkevicius, B. Frecus, N. Arul Murugan, J. Kongsted, O. Vahtras and H. Ågren J. Chem. Theory Comput. vol. 8, pp. 257–263 (2012) DOI: 10.1021/ct200816z

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8.

Spectral Character of Intermediate State in Solid-State Photoarrangement of alpha-Santonin X. Chen, G. J. Tian, Z. Rinkevicius, O. Vahtras, Z. Cao, H. Ågren and Y. Luo Chem. Phys., 405 (2012) 40

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9.

Theoretical studies on the photo-induced rearrangement mechanism of santonin X. Chen, Z. Rinkevicius, Y. Luo, H. Ågren and Z. Cao , ChemPhysChem 13, 353-362 (2012)

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10.

The Role of Molecular Conformation and Polarizable Embedding for One- and Two-Photon Absorption of Disperse Orange 3 in Solution D. Silva, N. Arul Murugan, J. Kongsted, Z. Rinkevicius, S. Canuto and H. Ågren J. Phys. Chem. B, 116 (2012) 8169 DOI: 10.1021/jp3032034

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11.

A Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules Z. Rinkevicius, N. Arul Murugan, J. Kongsted, A. Steindal, K. Aidas and H. Ågren J. Phys. Chem. B 115, 4350 (2011)

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12.

Complex polarization propagator approach in the restricted open-shell self-consistent field approximation: The near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine M. Linares, S. Stafström, Z. Rinkevicius, H. Ågren and P. Norman J. Phys. Chem. B, 115, 5096 (2011)

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13.

Demystifying the solvatochromic reversal in Brooker´s merocyanine dye N. Arul Murugan, J. Kongsted, Z. Rinkevicius and H. Ågren Phys. Chem. Chem. Phys, 13, (2011) 1290-1292

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14.

Density functional restricted-unrestricted/molecular mechanics theory for hyperfine coupling constants of molecules in solution Z. Rinkevicius, N. Arul Murugan, J. Kongsted, B. Frecus, A. Steindal and H. Ågren J. Chem. Theory Comput., vol. 7, 3261–3271 (2011) DOI: 10.1021/ct2003572

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15.

Hybrid density functional theory / molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution N. Arul Murugan, J. Kongsted, Z. Rinkevicius, K. Aidas, K.V. Mikkelsen and H. Ågren Phys. Chem. Chem. Phys. 13, 12506 (2011)

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16.

Internal symmetry and selection rules in resonant inelastic soft x-ray scattering Y.-P. Sun, A. Pietzsch, F. Hennies, Z. Rinkevicius, H.O. Karlsson, T. Schmitt, V.N. Strocov, J. Andersson, B. Kennedy, J. Schlappa, A. Föhlisch, F. Gel'mukhanov and J-E Rubensson JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 44,161002 (2011) DOI: 10.1088/0953-4075/44/16/161002

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17.

Modeling solvatochromism of Nile red in water N. Arul Murugan, Z. Rinkevicius and Hans Ågren IJQC, 111(7-8), 1521 (2011) DOI: 10.1002/qua.22655

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18.

Role of the 3(π π*) State in Photolysis of Lumisantonin: Insight from ab Initio Studies X. Chen, Z. Rinkevicius, Y. Luo, H. Ågren and Z.X. Cao J. Phys. Chem. A 115, (2011) 7815

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19.

Spatial Quantum Beats in Vibrational Resonant Inelastic Soft X-Ray Scattering at Dissociating States in Oxygen A. Pietzsch, Y.-P. Sun, F. Hennies, Z. Rinkevicius, H. O. Karlsson, T. Schmitt, V. N. Strocov, J. Andersson, B. Kennedy, J. Schlappa7, A. Föhlisch, J.-E. Rubensson and F. Gel'mukhanov Phys. Rev. Lett. 106, 153004 (2011) DOI: 10.1103/PhysRevLett.106.153004

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20.

Theoretical Study of Specific Solvent Effects on the Optical and Magnetic Properties of Copper(II) Acetylacetonate K. J. de Almeida, T. C. Ramalho, Z. Rinkevicius, O. Vahtras, H. Ågren and A. Cesar J. Phys. Chem. A, 115 (8), pp 1331–1339 (2011)

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21.

Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules X. Chen, Z. Rinkevicius, Z. Cao, K. Ruud and H. Ågren Phys. Chem. Chem. Phys, vol. 13 (2), 696 - 707 (2011)

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22.

Break-down of the "first hyperpolarizability/ bond-length alternation parameter" relationship N. Arul Murugan, J. Kongsted, Z. Rinkevicius and H. Ågren Proc. Natl. Acad. Sci. USA, 107 (38), 16453. (2010) DOI: 10.1073/pnas.1006572107

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23.

Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and non-polar solvents using hybrid QM/MM techniques N. Arul Murugan, J. Kongsted, Z. Rinkevicius, K. Aidas and H. Ågren J. Phys. Chem. B, vol. 114, 13349–13357 (2010) DOI: 10.1021/jp1060717

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24.

Modelling The Visible Absorption Spectra of Copper(II) Acetylacetonate by Density Functional Theory. K. J. de Almeida. Z. Rinkevicius, O. Vahtras, A. Cesar and H. Ågren Chem. Phys. Lett. Vol. 492, pp. 14-18 (2010)

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25.

Novel Pathways for Enhancing Nonlinearity of Organics Utilizing Metal Clusters Z. Rinkevicius, J. Autschbach, A. Baev, M. Swihart, H. Ågren and P.N. Prasad J. Phys. Chem. A, vol. 114, pp. 7590-7594. (2010)

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26.

Spin-flip time dependent density functional theory applied to excited states with single, double or mixed electron excitation character Z. Rinkevicius, O. Vahtras and H. Ågren J. Chem. Phys. 133, pp. 114104 (2010)

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27.

Two-photon-induced x-ray emission in neon atoms Y.-P. Sun, Z. Rinkevicius, C.-K. Wang, S. Carniato, M. Simon, R. Taïeb and F. Gel'mukhanov Phys. Rev. A 82, 043430 (2010) DOI: 10.1103/PhysRevA.82.043430

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28.

Conformations, structural transitions and visible near infrared absorption spectra of four-, five- and six-coordinated Cu(II) aqua complexes K. J. de Almeida, N. Arul Murugan, Z. Rinkevicius, H. W. Hugosson, O. Vahtras, A. Cesar and H. Ågren PCCP, vol. 11, 508 (2009) DOI: 10.1039/b806423g

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29.

Paramagnetic Perturbation of the 19F NMR Chemical Shift in Fluorinated Cysteine by O2: A Theoretical Study X. Li, Z. Rinkevicius, Y. Tu, H. Tian and H. Ågren J. Phys. Chem. B, 113(2009), 10916–10922. DOI: 10.1021/jp902659s

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30.

Solvent Dependence on Bond Length Alternation and Charge Distribution in Phenol Blue: A Car-Parrinello Molecular Dynamics Investigation N. Arul Murugan, Z. Rinkevicius and H. Ågren J. Phys. Chem. A 113, 4833 (2009)

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31.

Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections Z. Rinkevicius, O. Vahtras and H. Ågren Journal of Molecular Structure: THEOCHEM, vol. 914, pp. 50-59 (2009) DOI: 10.1016/j.theochem.2009.05.032

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32.

Degenerate perturbation theory for electronic g tensors: leading-order relativistic effects Z. Rinkevicius, K. J. de Almeida, C. I. Oprea, O. Vahtras, K. Ruud and H. Ågren JCTC, vol. 4 (11), 1810-1828, (2008).

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33.

Density functional restricted-unrestricted approach for nonlinear properties: Application to electron paramagnetic resonance parameters of square planar copper complexes Z. Rinkevicius, K. J. de Almeida and O. Vahtras J. Chem. Phys. 129, 064109 (2008).

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34.

Nuclear Magnetic Shielding of the 113Cd(II) Ion in Aqua Solution: A Combined Molecular Dynamics/Density Functional Theory Study X. Li, Z. Rinkevicius, Y. Tu, H. Tian and H. Ågren J. Phys. Chem. B., 112(2008), 11347-11352. DOI: 10.1021/jp802238f

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35.

Resonant inelastic X-ray Raman scattering induced by Rabi flopping of core holes J.-C. Liu, Y. Velkov, Z. Rinkevicius and F. Gel'mukhanov Chem. Phys. Lett. 453 (2008) 117 DOI: 10.1016/j.cplett.2008.01.023

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36.

Searching of potential energy curves for the benzene dimer at different configurations using dispersion corrected density functional theory P.C. Jha, Z. Rinkevicius, P. Seal, S. Chakrabarti and H. Ågren Phys. Chem. Chem. Phys., 19, 2715-2721 (2008)

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37.

Symmetry-forbidden x-ray Raman scattering induced by a strong infrared-laser field J.-C. Liu, Y. Velkov, Z. Rinkevicius, H. Ågren and F. Gel'mukhanov Phys Rev A 77, 043405 (2008) DOI: 10.1103/PhysRevA.77.043405

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38.

General excitations in time-dependent density functional theory O. Vahtras and Z. Rinkevicius J. Chem. Phys. 126 (2007) 114101

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39.

Many-Photon Dynamics of Photobleaching S. Gavrilyuk, S. Polyutov, P.C. Jha, Z. Rinkevicius, H. Ågren and F. Gel'mukhanov J. Phys. Chem., A 111(2007) 11961

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40.

Modeling of EPR Parameters of Copper(II) Aqua Complexes K. J. de Almeida, Z. Rinkevicius, H. W. Hugosson, A. Cesar and H. Ågren Chemical Physics 332 (2007), pp. 176-187.

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41.

Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra Guangde Tu, Z. Rinkevicius, O. Vahtras, H. Ågren, U. Ekström, P. Norman and Vincenzo Carravetta Phys. Rev. A 76, 022506 (2007)

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42.

Time-dependent density functional theory for nonlinear properties of open-shell systems Z. Rinkevicius, P. Chandra Jha, C. I. Oprea, O. Vahtras and H. Ågren J. Chem. Phys. 127, 114101 (2007)

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43.

Heisenberg exchange in dinuclear manganese complexes: A density functional theory study E. Rudberg, P. Sałek, Z. Rinkevicius and H. Ågren J. Chem. Theory and Comput. 2(4), 981-989 (2006)

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44.

Kohn-Sham time-dependent density functional theory with applications to linear and nonlinear properties D. Jonsson, O. Vahtras, B. Jansik, Z. Rinkevicius, P. Salek and H. Å gren Chapter in the book: "Non-linear optical responses of molecules, solids and liquids: Methods and applications'',M. Papadopoulos, editor, Kluvert, (2005). (2006)

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45.

Time-dependent density functional theory with the generalized restricted-unrestricted approach C. I. Oprea, L. Telyatnyk, Z. Rinkevicius, O. Vahtras and H. Ågren Journal of Chemical Physics, 124, 174103 (2006).

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46.

Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections C. I. Oprea, Z. Rinkevicius, O. Vahtras, H. Ågren and K. Ruud J. Chem. Phys. , \bf 123, 014101 (2005)

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47.

Restricted density functional response theory for open-shell systems Z. Rinkevicius, L. Telyatnyk and O. Vahtras in Adv. Quant. Chem. (ed. Hans Jensen), vol 50, p. 231, 2005

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48.

Time-dependent density-functional theory calculations of triplet-triplet absorption P. Cronstrand, Z. Rinkevicius, Y. Luo and H. Ågren J. Chem. Phys. 122 (2005) 224104

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49.

Two-photon absorption in solution by means of time-dependent density-functional theory and the polarizable continuum model L. Frediani, Z. Rinkevicius and H. Ågren J. Chem. Phys. , \bf 122, 244104 (2005)

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50.

Density functional theory for hyperfine coupling constants with the restricted-unrestricted approach Z. Rinkevicius, L. Telyatnyk, O. Vahtras and H. Ågren J. Chem. Phys. 121, 7614 (2004)

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51.

Electronic g-tensors of solvated molecules using the polarizable continuum model Z. Rinkevicius, L. Telyatnyk, K. Ruud and O. Vahtras J. Chem. Phys., \bf 121, 5051 (2004)

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52.

Influence of Hydrogen Bonding in the Paramagnetic NMR Shieldings of Nitronylnitroxide Derivative Molecules L. Telyatnyk, J. Vaara, Z. Rinkevicius and O. Vahtras J. Phys. Chem. B, 108, 1197 (2004)

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53.

Calculations of nuclear magnetic shielding in paramagnetic molecules Z. Rinkevicius, J. Vaara, L. Telyatnyk and O. Vahtras J. Chem. Phys. 118, 2550 (2003)

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54.

Density functional theory of nonlinear triplet response properties with applications to phosphorescence I. Tunell, Z. Rinkevicius, O. Vahtras, P. Sałek, T. Helgaker and H. Ågren J. Chem. Phys. 119, 11024 (2003)

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55.

Fine- and hyperfine- structure in three low-lying 3Σ+ states of molecular hydrogen. B. Minaev, O. Loboda, Z. Rinkevicius, O. Vahtras and H. Ågren Mol. Phys., 101: No15, p.2335-2346 (2003)

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56.

Restricted density functional linear response theory calculations of electronic g-tensors Z. Rinkevicius, L. Telyatnyk, P. Sałek, O. Vahtras and H. Ågren J. Chem. Phys., \bf 119, 10489 (2003)

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57.

Restricted density functional theory of linear time-dependent properties in open-shell molecules Z. Rinkevicius, I. Tunell, P. Sałek, O. Vahtras and H.Ågren J. Chem. Phys. 119, 34 (2003)

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58.

Single-spin measurements for quantum computation using magnetic resonance force microscopy G. P. Berman, F. Borgonovi, Z. Rinkevicius and V. I. Tsifrinovich Superlattices and Microstructures, \bf 34, 509-511, 2003.

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59.

Hydrogen-bonding effects on electronic g-tensors of semiquinone anion radicals: Relativistic density functional investigation K. M. Neyman, D. I. Ganyushin, Z. Rinkevicius and N. Rosch Int. J. Quant. Chem., \bf 90, 1404-1413 (2002)

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