List of PhD theses

PhD theses from our group can be found on this page: >> link to list of PhD theses >>

List of publications

The publications are currently ordered by title, yearwise. Click on the publication title to get more information about it.

1.

Unimolecular Photoconversion of Multicolor Luminescence on Hierarchical Self-Assemblies L. Zhu, X. Li, Q. Zhang, X. Ma, M. Li, H. Zhang, Z. Luo, H. Ågren and Y. Zhao J. Am. Chem. Soc. 00, 000 (2013)

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2.

Al3+ induced planarization, conformational arrest and metallochromic shift in a pyrimidine dione dye: Insight from integrated hybrid quantum-classical calculations S. Selvaraj, N. Arul Murugan and H. Ågren PCCP, 14(7), 2339 (2012) DOI: 10.1039/C2CP23238C

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3.

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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4.

Molecular Dynamics Simulations of the Surface Tension and Structure of Salt Solutions and Clusters L. Sun, X. Li, T. Hede, Y. Tu, C. Leck and H. Ågren J. Phys. Chem. B, 116(10), 3198–3204 (2012) DOI: 10.1021/jp209178s

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5.

NMR spin-spin coupling constants in polymethine dyes as polarity indicators N. Arul Murugan, Kestutis Aidas, Jacob Kongsted, Zilvinas Rinkevicius and Hans Ågren Chemistry - A European Journal, 18, 11677 (2012) DOI: 10.1002/chem.201200270

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6.

Reorientation Dynamics in Liquid Alcohols from Raman Spectroscopy K. Lin, N. Hu, X.G. Zhou, S.L. Liu and Y. Luo , J. Raman Spectr., 43 (2012) 82

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7.

Solvent Polarity Induced Conformational Unlocking of Asparagine A.R.K. Selvaraj, N. Arul Murugan and H. Ågren J. Phys. Chem. A, 116 (47), 11702 (2012) DOI: 10.1021/jp307715n

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8.

Computational protocols for prediction of solute NMR relative chemical shifts.A case study of L-tryptophan in aqueous solution J. Eriksen, M. Olsen K. Aidas, H. Ågren, K.V. Mikkelsen and J. Kongsted J. Comp. Chem. 32, 2853 (2011)

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9.

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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10.

Glycine in aerosol water droplets: a critical assessment of Köhler theory by predicting surface tension from molecular dynamics simulations X. Li, T. Hede, Y. Tu, C. Leck and H. Ågren Atmos. Chem. Phys. 11 (2011) 519-527 DOI: 10.5194/acp-11-519-2011

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11.

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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12.

Model HULIS compounds in nanoaerosol clusters - investigations of surface tension and aggregate formation using molecular dynamics simulations T. Hede, X. Li, C. Leck, Y. Tu and H. Ågren Atmos. Chem. Phys. 11 (2011) 6549-6557 DOI: 10.5194/acp-11-6549-2011

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13.

Modeling Solvatochromism of a Quinolinium Betaine Dye in Water Solvent Using Sequential Hybrid QM/MM and Semicontinuum Approach N. Arul Murugan J. Phys. Chem. B, 2011, 115 (5), pp 1056–1061 DOI: 10.1021/jp1049342

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14.

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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15.

Solvent Dependence of Structure, Charge Distribution and Absorption Spectrum in the Photochromic Merocyanine-Spiropyran Pair N. Arul Murugan, S. Chakrabarti and H. Ågren J. Phys. Chem. B, 115 (14), 4025 (2011) DOI: 10.1021/jp2004612

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16.

Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive A. Mohammed, H. Ågren, A. J. Thorvaldsen and K. Ruud Chem. Phys. Lett. 485, 320 (2010) DOI: 10.1016/j.cplett.2009.12.061 Attached: .pdf

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17.

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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18.

Effects of Co-existing Isomers on Two-Photon Absorption of Organic Molecules in Solutions K. Zhao and Y. Luo J. Phys. Chem. B, 114 (2010) 13167

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19.

Effects of interface roughness on electronic transport properties of nanotube-molecule-nanotube junctions X.F. Li, K.Q. Chen, L.L. Wang and Y. Luo J. Phys. Chem. C, 114 (2010) 12335

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20.

Effects of Structural Fluctuations on Two-Photon Absorption Activity of Interacting Dipolar Chromophores K. Zhao, P.-W. Liu, C.-K. Wang and Y. Luo J. Phys. Chem. B, 114 (2010) 10814

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21.

Solvatochromic shift of phenol blue in water from a combined CPMD-QM/MM and Zindo approach N. Arul Murugan, Prakash Jha, Zilvinas Rinkevicius, Kenneth Ruud and Hans AAgren J. Chem. Phys.,132 (2010) 234508

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22.

Surface-Active cis-Pinonic Acid in Atmospheric Droplets: A Molecular Dynamics Study X. Li, T. Hede, Y. Tu, C. Leck and H. Ågren J. Phys. Chem. Lett. 2010, 1, 769–773 DOI: 10.1021/jz9004784

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23.

The Microscopic Structure of Liquid Methanol from Raman Spectroscopy K. Lin, X. G. Zhou, Y. Luo and S.L. Liu J. Phys. Chem. B 114 (2010) 3567

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24.

Molecular Dynamics and Quantum Chemistry Study on Conformations and Optical Properties of Hydrogen Bonded Dipolar Merocyanine Dyes K. Zhao, Y.Q. Tu and Y. Luo J. Phys. Chem. B, 113 (2009) 10271.

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25.

Role of dynamic flexibility in computing solvatochromic properties of dye-solvent systems: ortho-betaine in water N. Arul Murugan and Hans Ågren J. Phys. Chem. A 113, 2572 (2009)

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26.

Solvent Dependence of Conformational Distribution, Molecular Geometry and Electronic Structure in Adenosine. N. Arul Murugan and Håkan W. Hugosson JPC-B, 113(4), 1012(2009). DOI: 10.1021/jp803058g

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27.

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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28.

Theoretical Study of the Cyclometalated Iridium(III) Complexes Used as Chromophores for Organic Light-Emitting Diodes B. Minaev, V. Minaeva and H. Ågren J. Phys. Chem. A 2009, 113:726-735 DOI: 10.1021 Attached: jp807429h.Ir_valja_09.pdf

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29.

Basis Set Dependence of Solute-Solvent Interaction Energy of Benzene in Water: A HF/DFT study L. Bondesson, E. Rudberg, Y. Luo and P. Sałek J. Comput. Chem. 29(11), 1725-1732 (2008) DOI: 10.1002/jcc.20930

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30.

Homogeneous and heterogeneous solvent models for nonlinear optical properties H. Ågren and K.V. Mikkelsen Chapter in "Continuum Solvation Models in Chemical Physics", B. Menucci Ed. (2008)

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31.

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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32.

Solvent dependence of conformational transition and dipole moment distribution in dichloroethane: Insight from Car-Parrinello molecular dynamics calculations. N. Arul Murugan, H. W. Hugosson and Hans Ågren JPC-B, 112, 14673(2008)

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33.

Solvent Effects on the Three-Photon Absorption of a Symmetric Charge-Transfer Molecule N. Lin, L. Ferrighi, X. Zhao, K. Ruud, A. Rizzo and Y. Luo J. Phys. Chem. B, 112 (2008) 4703.

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34.

A linear scaling study of solvent-solute interaction energy of drug molecules in aqua solution L. Bondesson, E. Rudberg, Y. Luo and P. Sałek J. Phys. Chem. B, 111 (34), 10320 -10328, 2007

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35.

Hydrogen bonding effects on infrared and Raman spectra of drug molecules L. Bondesson, K.V. Mikkelsen, Y. Luo, P. Garberg and H. Ågren Spectrochimica Acta A: Mol. Bio. Spectro. 66, 213 (2007)

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36.

Origin of Q-band splitting in the absorption spectra of aluminum phthalocyanine chloride K. Liu, Y.-H. Wang, J.N. Yao and Y. Luo Chem. Phys. Lett., 438 (2007) 36

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37.

Solvent effects on two-photon absorption of dialkylamino substituted distyrylbenzene chromophore K. Zhao, L. Ferrighi, L. Frediani, C.-K. Wang and Y. Luo J Chem Phys 126 (2007) 204509

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38.

Density functional theory calculations of hydrogen bonding energies of drug molecules L. Bondesson, K. V. Mikkelsen, Y. Luo, P. Garberg and H. Ågren J. Mol. Struct. (THEOCHEM) 776 (2006) 81

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39.

Solvation of N3- at the water surface: the Polarizable Continuum Model approach L. Bondesson, L. Frediani, H. Ågren and B. Menucci. J. Phys. Chem., B 110 (2006) 11361

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40.

Study of infrared spectrum of the 17-betha-estradiol using quantum chemical density functional method Minaev B.F. and Minaeva V.A. Biopolymers and Cell, 22 (5):363-374 (2006)

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41.

Second-harmonic generation of solvated molecules using multi-configurational self-consistent field quadratic response theory L. Frediani. H. Ågren, L. Ferrighi and K. Ruud J.Chem. Phys. 123, 144117 (2005)

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42.

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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43.

Angular properties of band structures in one-dimensional holographic photonic crystals V. Kimberg, F. Gel'mukhanov, H. Ågren, E. Pen, A. Plekhanov, I. Kuchin, M. Rodionov and V. Shelkovnikov J. Opt. A: Pure Appl. Opt., 6, 991-996 (2004)

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44.

Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes T. Liu, W.-G. Han, F. Himo, G.M. Ullmann, D. Bashford, A. Toutchkine, K. Hahn and L. Noodleman J. Phys. Chem. A, 108, 3545-3555 (2004)

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45.

Ab Initio Study of Non-homogeneous Broadening of the Zero-Field Splitting of Triplet Guest Molecules in Dilute Glasses. O. Loboda, B. Minaev, O. Vahtras, K. Ruud and H. Ågren. J. Chem. Phys., 119 (2003) 3120-3129.

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46.

A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes W.-G. Han, T. Liu, F. Himo, A. Toutchkine, D. Bashford, K.M. Hahn and L. Noodleman Chem.Phys.Chem., 4, 1084-1094 (2003)

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47.

Density Functional Theory Study of the Intramolecular [2 + 3] Cycloaddition of Azide to Nitriles F. Himo, Z.P. Demko and L. Noodleman J. Org. Chem., 68, 9076-9080 (2003)

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48.

Response calculations of electronic and vibrational transitions in molecular oxygen induced by interaction with noble gases B.F. Minaev and G.I. Kobzev Spectrochimica Acta. Prat A, 59, 3387-3410 (2003)

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49.

Solvent dependence of solvatochromic shifts and the first hyperpolarizability of para-nitroaniline: a non-monotonic behaviour C.-K. Wang, Y.-H. Wang, Y. Su and Y. Luo J. Chem. Phys. 119 (2003) 4409

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50.

Why is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zn(II) Salts? F. Himo, Z.P. Demko, L. Noodleman and K.B. Sharpless J. Am. Chem. Soc., 125, 9983-9987 (2003)

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51.

Ab Initio Calculations of Zero-Field Splitting Parameters O. Vahtras, O. Loboda, B. Minaev, H. Ågren and K. Ruud Chem. Phys, 279,133-142 (2002) Attached: abinitio.pdf

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52.

Quantum chemical model of an SN2 reaction in a mictrowave field S. Kalhori, B. Minaev, S. Stone-Elander and N. Elander J. Phys. Chem. A, 106, 8516-8524, 2002

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53.

Ab initio calculations of structure-to-property relations for two-photon absorption of organic molecules Y. Luo, P. Macak, P. Norman, C.K. Wang and H. Ågren Nonlinear Optics, 27, 33 (2001).

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54.

Effects of π-centers and symmetry on two-photon absorption cross sections of organic chromophores C. K. Wang, P. Macak, Y. Luo and H. Ågren J. Chem. Phys \bf 114,No 22, 9813 (2001)

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55.

Role of the cavity field in non-linear optical response in the condensed phase R.W. Munn, Y. Luo, P. Macak and H. Ågren J. Chem. Phys., 114, 3105 (2001) Attached: jcp_local.pdf

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56.

Modeling of dynamic molecular solvent properties using local and cavity field approaches P.Macak, P.Norman, Y.Luo and H.Ågren J.Chem.Phys. 112, 1868 (2000) Attached: mpe.pdf

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57.

Semi-classical modeling of medium effects on NLO molecular properties P. Macak, Y. Luo, P. Norman and H. Ågren Non-linear Optics, 25, 172-182 (2000).

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58.

Cubic optical response of molecules in a nonequilibrium and equilibrium solvation model K.O. Sylvester-Hvid, K.V. Mikkelsen, D. Jonsson, P. Norman and H. Ågren J. Phys. Chem. A\bf 102, 8375 (1999)

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59.

Solvent effects on the optical properties of conjugated polymers Y.Luo, P.Norman, P.Macak and H.Ågren J.Chem.Phys. \bf 111, No 21, 9853-9858 (1999) Attached: polysol.pdf

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60.

Vibrational contributions to solute molecular properties obtained through a semi-classical model employing ellipsoidal cavities P.Norman, P.Macak, Y.Luo and H.Ågren J.Chem.Phys. \bf 110, No 16, 7960-7965 (1999) Attached: ethanol.pdf

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61.

A semi-classical approximation model for static solvent properties Y. Luo, P. Norman and H. Ågren J. Chem. Phys. \bf 109, 3589 (1998)

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62.

Dielectric and optical properties of pure liquids by means of \it ab initio reaction field theory Y. Luo, P. Norman, H. Ågren, K.O. Sylvester-Hvid and K.V. Mikkelsen Phys. Rev. E. 57, 4778 (1998)

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63.

Nonlinear optical response of molecules in a nonequilibrium solvation model K.O. Sylvester-Hvid, K.V. Mikkelsen, D. Jonsson, P. Norman and H. Ågren J. Chem. Phys. 109, 5576 (1998)

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64.

Onsager reaction field description of optical properties of octupolar molecules in solution Y. Luo, P. Norman and H. Ågren J. Am. Chem. Soc, 120, 11188 (1998)

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65.

Vibrational corrections to static and dynamic hyperpolarizabilities of pure liquids. Calculations on methanol P. Norman, Y. Luo and H. Ågren J. Chem. Phys. \bf 109, 3580 (1998)

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66.

Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model P. Norman, Y. Luo and H. Ågren J. Chem. Phys. \bf 107, 9535 (1997)

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67.

Hyperpolarizability depolarization ratios of nitroanilines P. Norman, Y. Luo, D. Jonsson, H. Ågren, K.O. Sylvester-Hvid and K.V. Mikkelsen J. Chem. Phys. \bf 107, 9063 (1997)

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68.

Mechanism of intensity increase of the a-b transition in molecular oxygen under the influence of intermolecular interaction G.I. Kobzev, B.F. Minaev and Z.M. Muldahmetov Optics and Spectroscopy, 83, 66-68 (1997)

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69.

Unique determination of the cavity radius in Onsager reaction field theory Y. Luo, H. Ågren and K. V. Mikkelsen Chem. Phys. Lett. \bf 275, 145 (1997)

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70.

Multiconfigurational self-consistent reaction field theory for non-equilibrium solvation K.V. Mikkelsen, A. Cesar, H. Ågren and H.J.Aa. Jensen J. Chem. Phys. 103, 9010 (1995)

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71.

Solvent induced polarizabilities and hyperpolarizabilities of para-nitroaniline K. V. Mikkelsen, Y. Luo, H. Ågren and P. Jørgensen J. Chem. Phys. \bf 100, 8240 (1994)

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72.

Direct atomic-orbital-based self-consistent-field calculations of non-linear molecular properties. Application to frequency dependent hyperpolarizabilities of para-nitroanaline H. Ågren, O. Vahtras, H. Koch, T. Helgaker and P. Jørgensen J. Chem. Phys. \bf 98, 6417 (1993)

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73.

Solvatochromatic shifts studied by multi-configuration self-consistent reaction field theory. Applications to Azabenzenes H. Ågren, S. Knuts, K. Mikkelsen and H.J.Aa. Jensen Chem. Phys. 159, 211 (1992)

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