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  • 101.
    Kormann, Katharina
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Scientific Computing. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Computational Science.
    Holmgren, Sverker
    Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Scientific Computing. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Computational Science.
    Karlsson, Hans O.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Global error control of the time-propagation for the Schrödinger equation with a time-dependent Hamiltonian2011In: Journal of Computational Science, ISSN 1877-7503, E-ISSN 1877-7511, Vol. 2, p. 178-187Article in journal (Refereed)
  • 102. La Macchia, G.
    et al.
    Manni, G. Li
    Todorova, T. K.
    Brynda, M.
    Aquilante, Francesco
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Roos, B. O.
    Gagliardi, L.
    On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium Compounds2010In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 49, no 11, p. 5216-5222Article in journal (Refereed)
    Abstract [en]

    Since the discovery of a formal quintuple bond in Ar’CrCrAr’ (CrCr = 1.835 angstrom) by Power and co-workers in 2005, many efforts have been dedicated to isolating dichromium species featuring quintuple-bond character. In the present study we investigate the electronic configuration of several, recently synthesized dichromium species with ligands using nitrogen to coordinate the metal centers. The bimetallic bond distances of Power’s compound and Cr-2-diazadiene (1) (CrCr = 1.803 angstrom) are compared to those found for Cr-2(mu-eta(2)-ArNC(R)NAr)(2) (2) (CrCr = 1.746 angstrom; R = H, Ar = 2,6-Et2C6H3), Cr-2(mu-eta(2)-(ArNC)-N-Xyl(H)NArXyl)(3) (3) (CrCr = 1.740(reduced)/1.817(neutral) angstrom; Ar-Xyl=2,6-C6H3-(CH3)(2)), Cr-2(mu-eta(2)-TippPyNMes)(2) (4) (CrCr = 1.749 angstrom; TippPyNMes = 6-(2,4,6-triisopropylphenyl)pyridin-2-yl (2,4,6-trimethylphenyl)-amide), and Cr-2(mu-eta(2)-DippNC(NMe2)N-Dipp)(2) (5) (CrCr = 1.729 angstrom, Dipp = 2,6-i-Pr2C6H3). We show that the correlation between the CrCr bond length and the effective bond order (EBO) is strongly affected by the nature of the ligand, as well as by the steric hindrance due to the ligand structure (e.g., the nature of the coordinating nitrogen). A linear correlation between the EBO and CrCr bond distance is established within the same group of ligands. As a result, the CrCr species based on the amidinate, aminopyridinate, and guanidinate ligands have bond patterns similar to the Ar’CrCrAr’ compound. Unlike these latter species, the dichromium diazadiene complex is characterized by a different bonding pattern involving Cr-N pi interactions, resulting in a lower bond order associated with the short metal-metal bond distance. In this case the short CrCr distance is most probably the result of the constraints imposed by the diazadiene ligand, implying a Cr2N4 core with a closer CrCr interaction.

  • 103. La Macchia, Giovanni
    et al.
    Aquilante, Francesco
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Veryazov, Valera
    Roos, Bjorn O.
    Gagliardi, Laura
    Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds2008In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 47, p. 11455-11457Article in journal (Refereed)
    Abstract [en]

    Multiconfigurational quantum chemical calculations on the R-diimines dichromium compound confirm that the Cr-Cr bond, 1.80 angstrom, is among the shortest Cr-I-Cr-I bonds. However, the bond between the two Cr atoms is only a quadruple bond rather than a quintuple bond. The reason why the bond is so short has to be attributed to the strain in the NCCN ligand moieties.

  • 104.
    Larson, Jonas
    et al.
    NORDITA, Stockholm, Sweden.
    Martikainen, Jani-Petri
    NORDITA Stockholm, Sweden.
    Collin, Anssi
    NORDITA Stockholm, Sweden.
    Sjöqvist, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Spin-orbit-coupled Bose-Einstein condensate in a tilted optical lattice2010In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 82, no 4, p. 043620-Article in journal (Refereed)
    Abstract [en]

    Bloch oscillations appear for a particle in a weakly tilted periodic potential. The intrinsic spin Hall effect is an outcome of a spin-orbit coupling. We demonstrate that both of these phenomena can be realized simultaneously in a gas of weakly interacting ultracold atoms exposed to a tilted optical lattice and to a set of spatially dependent light fields inducing an effective spin-orbit coupling. It is found that both the spin Hall and the Bloch oscillation effects may coexist, showing, however, a strong correlation between the two. These correlations are manifested as a transverse spin current oscillating in-phase with the Bloch oscillations. On top of the oscillations originating from the periodicity of the model, a trembling motion is found which is believed to be atomic Zitterbewegung. It is argued that the damping of these Zitterbewegung oscillations may to a large extent be prevented in the present setup considering a periodic optical lattice potential.

     

     

  • 105.
    Larsson, Björn
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Levitina, Tatiana
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Brändas, Erkki
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Eigenfunctions of the 2D finite Fourier Transform2004In: Computational Methods in Sciences and Engineering, ISSN 1472-7978, Vol. 4, no 1,2, p. 135-148Article in journal (Refereed)
  • 106. Levitina, T.
    et al.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Sampling formula for convolution with a prolate2008In: International Journal of Computer Mathematics, ISSN 0020-7160, E-ISSN 1029-0265, Vol. 85, no 3-4, p. 487-496Article in journal (Refereed)
    Abstract [en]

    Eigenfunctions of the Finite Fourier Transform, often referred to as 'prolates', are band-limited and highly concentrated at a finite time-interval. Both features are acquired by the convolution of a band-limited function with a prolate. This permits interpolation of such a convolution by the Walter and Shen sampling formula in terms of prolates, although the Fourier transform of the convolution is not necessarily even continuous and the concentration interval is twice as large as that of a prolate. Rigorous error estimates are given as dependent on the truncation limits. The accuracy achieved is tested by numerical examples.

  • 107. Levitina, Tatiana
    et al.
    Brändas, Erkki
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Eigenvalues of the 2D Fourier Transform2004In: Computational and Mathematical Methods in Science and Engineering: Proceedings of CMMSE 2004, 2004, p. 350-Conference paper (Refereed)
  • 108. Levitina, Tatiana
    et al.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Filter diagonalization with prolates. Descrete signal data.2009In: Proceedings of the 2009 international conference on computational and mathematical methods in science and engineering, Gijón (Asturias), Spain, June 30, July 1-3, 2009 / [ed] J. Vigo-Aguiar, 2009, p. 618-621Conference paper (Other academic)
  • 109. Li, Jingrui
    et al.
    Nilsing, Mattias
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Kondov, Ivan
    Wang, Haobin
    Persson, Petter
    Lunell, Sten
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Thoss, Michael
    Dynamical simulation of photoinduced electron transfer reactions in dye-semiconductor systems with different anchor groups2008In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 112, no 32, p. 12326-12333Article in journal (Refereed)
    Abstract [en]

    Photoinduced electron transfer processes in dye-semiconductor systems are studied employing a recently proposed method based on a model Hamiltonian where the parameters are determined by first-principles electronic structure calculations. The systems investigated include the molecules pyridine and perylene, which are anchored via phosphonic or carboxylic acid groups to a titanium dioxide nanocluster. The dynamics of the electron injection process is analyzed in some detail. Furthermore, the applicability of different rate theories to characterize the electron transfer dynamics is discussed.

  • 110.
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Cholesky Decomposition of the two-electron integrals: A reliable tool for linear scaling methods?2006In: RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B, 2006, Vol. 7A-BConference paper (Other academic)
  • 111.
    Lindh, Roland
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    LIU, B
    Accurate abinitio calculations of the quadrupole-moment of acetylene: a combined study of basis set, correlation, and vibrational effects1991In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 94, no 6, p. 4356-4368Article in journal (Refereed)
    Abstract [en]

    The quadrupole moment of acetylene has been studied at the multiconfiguration self-consistent field (MCSCF) and multireference single and double configuration interaction (MRSDCI) level of theory. At the MCSCF level the pi-CI complete active space SCF (CASSCF) and the valence-CI CASSCF were employed. The subsequent MRSDCI calculations were continued until the reference space included all configuration state functions (CSFs) of the MCSCF wave function with a coefficient larger than 0.01 [MRSDCI(0.01)]. The higher level basis sets in this study were all based on van Duijneveldt’s C(13s 8p) and H(6s) and extensions of that basis set. The study shows in a consistent way that both the one- and n-particle spaces are saturated at the highest level of theory. The study has revealed that in addition to the well known increase of the quadrupole moment due to the inclusion of polarizing functions in the basis (typically 0.20 a.u.), the inclusion of electronic correlation in the model wave function as well as vibrational corrections will decrease the quadrupole moment significantly more, -0.66, -0.49, and -0.36 a.u., for the correlation correction and zero-point correction for HCCH and DCCD, respectively. The most accurate computations predict the quadrupole moment of HCCH, including zero-point correction, to be 4.29 +/- 0.12 a.u., which discriminates the experimental estimates of 4.03 +/- 0.30, 4.28 +/- 0.30, and 4.57 +/- 0.30 a.u. (the first being the favored value). The quadrupole moment of DCCD is computed to 4.42 +/- 0.10 a.u. In the study it was observed that in contradiction to previous experiences the use of the model equilibrium geometries rather than the experimental geometry gives a smoother convergence as the level of theory is increased. The effects of basis set quality and electron correlation on the quadrupole moment are studied in detail. These effects are analyzed with reference to the redistribution of the electronic charge.

  • 112.
    Lindh, Roland
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Malmquist, PA
    A submatrix algorithm for the matrix-vector multiplication of very large matrices1989In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 10, no 3, p. 344-345Article in journal (Refereed)
    Abstract [en]

    In self-consistent field (SCF) calculations the construction of the Fock matrix is most time-consuming step. The Fock matrix construction may formally be seen as a matrix-vector multiplication, where the matrix is the supermatrix,��ijkl, and the vector is the first-order density matrix, γij. This formalism should be optimal for vector machines. This is not, however, fully utilized in most programs running on computers with small core memory. The size of the �� matrix, typically in the order of 106–108 elements, has forced programmers to implement other nonvectorizable methods. We will present a submatrixbased algorithm which will partition the supermatrix so that vectorizable methods can be employed. The method will also reduce the input/output.

  • 113.
    Liu, Ya-Jun
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Lund, Anders
    Persson, Petter
    Chemistry, Department of Physical Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Lunell, Sten
    Chemistry, Department of Physical Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Density functional theory study of NO adsorbed in A-zeolite2005In: Journal of Physical Chemistry B, Vol. 109, no 16, p. 7948-7951Article in journal (Refereed)
  • 114.
    Liu, Ya-Jun
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Lunell, Sten
    Chemistry, Department of Physical Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Multireference calculations of the fluorescence, phosphorescence and photodissociation of p-chlorotoluene2005In: Physical Chemistry Chemical Physics, Vol. 7, no 23, p. 3938-3942Article in journal (Refereed)
    Abstract [en]

    Equil. geometries and vibrational frequencies of the ground and some excited states of p-chlorotoluene were calcd. by the complete active space SCF (CASSCF) method. Multi-ref. CASSCF second order perturbation theory (MSCASPT2) calcns. were performed on the vertical excitation energies of six singlet and triplet excited states. The potential energy curves along the Cl-C6H4CH3 bond distance of a no. of low-lying singlet and triplet excited states were calcd. by the CASPT2 method based on CASSCF partially optimized geometries. The fluorescence and one component of the dual phosphorescence obsd. exptl. were clearly explained by the CASPT2 calcd. transition energies. According to those CASPT2 potential energy curves, the photodissocn. of p-chlorotoluene at 266 nm was attributed to the predissocn. of the first triplet excited state after its intersystem crossing with the first singlet excited state. The internal rotation and substitution effects of Me on the photodissocn. were discussed in detail.

  • 115.
    Liu, Ya-Jun
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Persson, Petter
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Karlsson, Hans O.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Lunell, Sten
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Kadi, Malin
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Karlsson, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry.
    Davidsson, Jan
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Photodissociation of Bromobenzene, Dibromobenzene, and 1,3,5-Tribromobenzene2004In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 120, no 14, p. 6502-Article in journal (Refereed)
    Abstract [en]

    Quantum chemical calculations have been performed on the ground state and several low-lying excited states of bromobenzene, ortho-, meta-, and para-dibromobenzene, and 1,3,5-tribromobenzene using high-level ab initio and hybrid density-functional methods. Experimental observations of ultrafast predissociation in these molecules are clarified from extensive theoretical information about all low-energy potential-energy curves together with symmetry arguments. The intriguing observation that o- and m-dibromobenzene have two ultrafast predissociation channels while bromobenzene, p-dibromobenzene, and 1,3,5-tribromobenzene only have one such channel is explained from the calculated potential-energy curves. These show that the lowering of point-group symmetry from C2v to Cs along the main photodissociation reaction coordinate, which only occurs in o- and m-dibromobenzene, opens up a new predissociation channel. Dynamical quantum simulations based on the calculated potential-energy curves are used to estimate the coupling strength at the intersystem crossing point in bromobenzene.

  • 116.
    Liu, Ya-Jun
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Persson, Petter
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Lunell, Sten
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene2004In: Journal of Chemical Physics, Vol. 121, no 11000Article in journal (Refereed)
    Abstract [en]

    Multireference complete active space self-consistent-field (CASSCF) and multireference CASSF second-order perturbation theory (MSCASPT2) calculations were performed on the ground state and a number of low-lying excited singlet and triplet states of chlorobenzene. The dual phosphorescence observed experimentally is clearly explained by the MSCASPT2 potential-energy curves. Experimental findings regarding the dissociation channels of chlorobenzene at 193, 248, and 266 nm are clarified from extensive theoretical information including all low-energy potential-energy curves.

  • 117.
    Liu, Ya-Jun
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Persson, Petter
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Lunell, Sten
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Theoretical Study of the Fast Photodissociation Channels of the Monohalobenzenes2004In: Journal of Physical Chemistry A, Vol. 108, no 2339Article in journal (Refereed)
    Abstract [en]

    Excited state properties of fluorobenzene, chlorobenzene, bromobenzene, and iodobenzene have been investigated theoretically using multireference CASSCF and CASPT2 methods. Experimentally, chlorobenzene and bromobenzene are known to exhibit one fast dissociation channel, whereas iodobenzene exhibits two fast dissociation channels. The calculations indicate that the chlorobenzene, the bromobenzene, and the slower iodobenzene dissociation channels are due to intersystem crossings from a bound (,*) singlet excited state to a repulsive (n,*) triplet excited state. The faster iodobenzene dissociation channel is instead found to be caused by a direct dissociation of an antibonding (n,*) singlet excited state. The CASPT2 calculations predict that the onset of fluorobenzene photodissociation should occur around 196 nm, with a single time constant longer than 1 ns. CASSCF geometries and accurate MSCASPT2 calculated vertical excitation energies are presented for the ground state as well as the first excited singlet and triplet states of all the monohalobenzenes.

  • 118.
    Liu, Ya-Jun
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Persson, Petter
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Lunell, Sten
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Theoretical Study of the Photodissociation of Low Lying Excited States of Hydrogen Peroxide2004In: Molecular Physics, Vol. 102, no 2575Article in journal (Refereed)
    Abstract [en]

    In order to explain recent photofragmentation experiments of hydrogen peroxide, the vertical excitation energies, potential-energy curves and surfaces, harmonic vibrational frequencies, and transition moments for a number of low lying excited states were calculated. The accessibility of different photodissociation channels for different excitation wavelengths was discussed, on the basis of the calculated results.

  • 119.
    Lundqvist, Maria
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Borg, Anders
    Abrahamsson, Maria
    Uppsala University, Disciplinary Domain of Science and Technology, För teknisk-naturvetenskapliga fakulteten gemensamma enheter, Accelerator mass spectrometry group.
    Åkermark, Björn
    Lunell, Sten
    Persson, Petter
    Structural and Spectral Investigation of Ruthenium(II) Polypyridyl Complexes by DFT CalculationsIn: Inorganic ChemistryArticle in journal (Refereed)
  • 120.
    Lundqvist, Maria J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Quantum Chemical Modeling of Dye-Sensitized Titanium Dioxide: Ruthenium Polypyridyl and Perylene Dyes, TiO2 Nanoparticles, and Their Interfaces2006Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Quantum chemical calculations have been used to model dye-sensitized nanostructured titanium dioxide systems that can be used in solar cells for solar energy to electricity conversion. Structural, electronic and spectral properties of isolated dyes and both bare and dye-sensitized TiO2 have been calculated with density functional theory, providing detailed information about both the separate parts and the dye-TiO2 interface.

    The connection between the geometry, the ligand field splitting and the lifetime of the triplet metal-to-ligand charge transfer (MLCT) excited state has been explored for a series of ruthenium polypyridyl dyes. Moreover, the relative energetics of MLCT and metal centered triplet excited states have been studied for a number of such systems. It was found that small alterations of the polypyridyl ligands can result in significant changes in ligand field splitting and in the energetics of the triplet states.

    Attachment of the dyes to the TiO2 surface is achieved via anchor and spacer groups. The influence of such groups on various properties of the dye and their ability to act as mediators of photo-induced surface electron transfer has been studied. Delocalization of the lowest unoccupied dye orbital onto the spacer and/or anchor group indicates that certain unsaturated groups can mediate electron transfer.

    With a combination of methods that enables efficient computations and a scheme for construction of metal oxide clusters, chemical models for bare TiO2 nanocrystals in the 1-2 nm size range have been developed. The electronic structures show well-developed band structures with essentially no electronic band gap defect states.

    Atomistic models of the interface between TiO2 nanocrystals and Ru(II)-bis-terpyridine dyes, the so-called N3 dye as well as perylene dyes are reported. Electronic coupling strengths, which provide estimates for the electron injection times, are extracted from the interfacial electronic structure and the lowest electronic excitations are calculated.

    List of papers
    1. Structural and Spectral Investigation of Ruthenium(II) Polypyridyl Complexes by DFT Calculations
    Open this publication in new window or tab >>Structural and Spectral Investigation of Ruthenium(II) Polypyridyl Complexes by DFT Calculations
    Show others...
    (English)In: Inorganic ChemistryArticle in journal (Refereed) Submitted
    Identifiers
    urn:nbn:se:uu:diva-95090 (URN)
    Available from: 2006-11-09 Created: 2006-11-09 Last updated: 2013-05-17Bibliographically approved
    2. Ruthenium complexes of bipyridyl(pyridyl)alkane ligands: Effect of methylene or iso-propylene bridge on structural and photophysical properties
    Open this publication in new window or tab >>Ruthenium complexes of bipyridyl(pyridyl)alkane ligands: Effect of methylene or iso-propylene bridge on structural and photophysical properties
    Show others...
    (English)Manuscript (Other (popular science, discussion, etc.))
    Identifiers
    urn:nbn:se:uu:diva-94851 (URN)
    Available from: 2006-09-22 Created: 2006-09-22 Last updated: 2011-03-21
    3. Calculated optoelectronic properties of Ruthenium tris-bipyridine dyes containing oligophenyleneethynylene rigid rod linkers in different chemical environments
    Open this publication in new window or tab >>Calculated optoelectronic properties of Ruthenium tris-bipyridine dyes containing oligophenyleneethynylene rigid rod linkers in different chemical environments
    2007 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 111, no 8, p. 1487-1497Article in journal (Refereed) Published
    Abstract [en]

    Ruthenium tris-bipyridine dyes containing oligophenyleneethynylene (OPE) rigid rod linker groups ([Ru(bpy)3]2+, [Ru(bpy)2bpy-E-Ipa]2+, [Ru(bpy)2bpy-E-Ph-E-Ipa]2+, and [Ru(bpy)2bpy-E-Bco-E-Ipa]2+, where bpy = 2,2'-bipyridine, E = ethynylene, Ph = p-phenylene, Bco = bicyclo[2.2.2]octylene, and Ipa = isophthalic acid) have been investigated using DFT and TD-DFT calculations to elucidate the influence of the rigid rod on their optoelectronic properties. Experimentally observed differences in the optical absorption for the different complexes are discussed on the basis of TD-DFT simulated absorption spectra. A comparison of the calculated optoelectronic properties of [Ru(bpy)2bpy-E-Ph-E-Ipa]2+ in different chemical environments, that is, in different solvents and with or without counter ions, suggests that both the absorption spectra and the redox properties of the dyes with OPE rods are sensitive to the environment. The calculations show that spurious low-energy charge-transfer excitations present in the TD-DFT calculations of the extended systems in vacuum are removed when the environment is included in the calculations.

    National Category
    Chemical Sciences
    Identifiers
    urn:nbn:se:uu:diva-94852 (URN)10.1021/jp064219x (DOI)000244348100013 ()17279731 (PubMedID)
    Available from: 2006-09-22 Created: 2006-09-22 Last updated: 2017-12-14Bibliographically approved
    4. Spacer and anchor effects on the electronic coupling in Ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT
    Open this publication in new window or tab >>Spacer and anchor effects on the electronic coupling in Ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT
    Show others...
    2006 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 110, no 41, p. 20513-20525Article in journal (Refereed) Published
    Abstract [en]

    Structural and electronic properties of TiO2 nanoparticles sensitized with a set of Ru(II)(tpy)2 based dyes have been investigated using density functional theory (DFT) calculations combined with time-dependent (TD) DFT calculations. The effects of carboxylic and phosphonic acid anchor groups, as well as a phenylene spacer group, on the optical properties of the dyes and the electronic interactions in the dye-sensitized TiO2 nanoparticles have been investigated. Inclusion of explicit counterions in the modeling shows that the description of the environment is important in order to obtain a realistic interfacial energy level alignment. A comparison of calculated electronic coupling strengths suggests that both the nature of the anchor group and the inclusion of the phenylene spacer group are capable of significantly influencing electron-transfer rates across the dye-metal oxide interface.

    National Category
    Chemical Sciences
    Identifiers
    urn:nbn:se:uu:diva-94853 (URN)10.1021/jp064045j (DOI)000241192200066 ()17034238 (PubMedID)
    Available from: 2006-09-22 Created: 2006-09-22 Last updated: 2017-12-14Bibliographically approved
    5. DFT study of bare and dye-sensitized TiO2 clusters and nanocrystals
    Open this publication in new window or tab >>DFT study of bare and dye-sensitized TiO2 clusters and nanocrystals
    2006 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 106, no 15, p. 3214-3234Article in journal (Refereed) Published
    Abstract [en]

    Structural and electronic properties of bare and dye-sensitized TiO2 clusters and nanoparticles with sizes of ?2 nm have been studied by density functional theory (DFT) calculations. Starting from truncated bulk lattice structures, the degree of structural reorganization, including the formation of Ti dbond O surface species, of bare TiO2 anatase nanocrystals, is found to be sensitive to the quality of the computational method. The electronic structures of optimized 1-2 nm nanoparticles show well-developed band structures with essentially no electronic bandgap defect states. Significant bandgap broadening due to quantum size effects is observed as the size of the nanocrystals is reduced from 2 nm to 1 nm in diameter, but further bandgap widening is limited by increasingly severe competing surface defect sites as the particles become smaller than ?1 nm in diameter. The applicability of the TiO2 nanocrystals in modeling the electronic structure and electronic coupling at dye-sensitized TiO2 nanocrystal interfaces has been investigated by attachment of pyridine to one of the nanoparticle models via phosphonic or carboxylic acid anchor groups.

    Keywords
    DFT, TiO2, cluster, nanocrystal, surface electron transfer
    National Category
    Chemical Sciences
    Identifiers
    urn:nbn:se:uu:diva-94854 (URN)10.1002/qua.21088 (DOI)
    Available from: 2006-09-22 Created: 2006-09-22 Last updated: 2017-12-14Bibliographically approved
    6. Quantum chemical calculations of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals
    Open this publication in new window or tab >>Quantum chemical calculations of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals
    Show others...
    2006 (English)In: Journal of Chemical Theory and Computation, Vol. 2, no 2, p. 441-451Article in journal (Refereed) Published
    Identifiers
    urn:nbn:se:uu:diva-94855 (URN)
    Available from: 2006-09-22 Created: 2006-09-22 Last updated: 2009-03-26Bibliographically approved
    7. Calculated structural and electronic interactions of the Ruthenium dye N3 with a titanium dioxide nanocrystal
    Open this publication in new window or tab >>Calculated structural and electronic interactions of the Ruthenium dye N3 with a titanium dioxide nanocrystal
    2005 (English)In: Journal of Physical Chemistry B, Vol. 109, no 24, p. 11918-11924Article in journal (Refereed) Published
    Identifiers
    urn:nbn:se:uu:diva-94856 (URN)
    Available from: 2006-09-22 Created: 2006-09-22 Last updated: 2009-03-26Bibliographically approved
  • 121.
    Lundqvist, Maria J.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Theoretical Studies of Biochemical Reactions Involving Hydroxyl Radicals2002Licentiate thesis, monograph (Other scientific)
  • 122.
    Lundqvist, Maria J.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Galoppini, Elena
    Meyer, Gerald J.
    Persson, Petter
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Calculated optoelectronic properties of Ruthenium tris-bipyridine dyes containing oligophenyleneethynylene rigid rod linkers in different chemical environments2007In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 111, no 8, p. 1487-1497Article in journal (Refereed)
    Abstract [en]

    Ruthenium tris-bipyridine dyes containing oligophenyleneethynylene (OPE) rigid rod linker groups ([Ru(bpy)3]2+, [Ru(bpy)2bpy-E-Ipa]2+, [Ru(bpy)2bpy-E-Ph-E-Ipa]2+, and [Ru(bpy)2bpy-E-Bco-E-Ipa]2+, where bpy = 2,2'-bipyridine, E = ethynylene, Ph = p-phenylene, Bco = bicyclo[2.2.2]octylene, and Ipa = isophthalic acid) have been investigated using DFT and TD-DFT calculations to elucidate the influence of the rigid rod on their optoelectronic properties. Experimentally observed differences in the optical absorption for the different complexes are discussed on the basis of TD-DFT simulated absorption spectra. A comparison of the calculated optoelectronic properties of [Ru(bpy)2bpy-E-Ph-E-Ipa]2+ in different chemical environments, that is, in different solvents and with or without counter ions, suggests that both the absorption spectra and the redox properties of the dyes with OPE rods are sensitive to the environment. The calculations show that spurious low-energy charge-transfer excitations present in the TD-DFT calculations of the extended systems in vacuum are removed when the environment is included in the calculations.

  • 123.
    Lundqvist, Maria J.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Nilsing, Mattias
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Lunell, Sten
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Åkermark, Björn
    Persson, Petter
    Spacer and anchor effects on the electronic coupling in Ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT2006In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 110, no 41, p. 20513-20525Article in journal (Refereed)
    Abstract [en]

    Structural and electronic properties of TiO2 nanoparticles sensitized with a set of Ru(II)(tpy)2 based dyes have been investigated using density functional theory (DFT) calculations combined with time-dependent (TD) DFT calculations. The effects of carboxylic and phosphonic acid anchor groups, as well as a phenylene spacer group, on the optical properties of the dyes and the electronic interactions in the dye-sensitized TiO2 nanoparticles have been investigated. Inclusion of explicit counterions in the modeling shows that the description of the environment is important in order to obtain a realistic interfacial energy level alignment. A comparison of calculated electronic coupling strengths suggests that both the nature of the anchor group and the inclusion of the phenylene spacer group are capable of significantly influencing electron-transfer rates across the dye-metal oxide interface.

  • 124.
    Lundqvist, Maria J.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Nilsing, Mattias
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Persson, Petter
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Lunell, Sten
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    DFT study of bare and dye-sensitized TiO2 clusters and nanocrystals2006In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 106, no 15, p. 3214-3234Article in journal (Refereed)
    Abstract [en]

    Structural and electronic properties of bare and dye-sensitized TiO2 clusters and nanoparticles with sizes of ?2 nm have been studied by density functional theory (DFT) calculations. Starting from truncated bulk lattice structures, the degree of structural reorganization, including the formation of Ti dbond O surface species, of bare TiO2 anatase nanocrystals, is found to be sensitive to the quality of the computational method. The electronic structures of optimized 1-2 nm nanoparticles show well-developed band structures with essentially no electronic bandgap defect states. Significant bandgap broadening due to quantum size effects is observed as the size of the nanocrystals is reduced from 2 nm to 1 nm in diameter, but further bandgap widening is limited by increasingly severe competing surface defect sites as the particles become smaller than ?1 nm in diameter. The applicability of the TiO2 nanocrystals in modeling the electronic structure and electronic coupling at dye-sensitized TiO2 nanocrystal interfaces has been investigated by attachment of pyridine to one of the nanoparticle models via phosphonic or carboxylic acid anchor groups.

  • 125.
    Lundqvist, Maria J.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Persson, Petter
    Abrahamsson, Maria
    Hammarström, Leif
    Wolpher, Henriette
    Johansson, Olof
    Åkermark, Björn
    Eriksson, Lars
    Bergquist, Jonas
    Norrby, Per-Ola
    Ruthenium complexes of bipyridyl(pyridyl)alkane ligands: Effect of methylene or iso-propylene bridge on structural and photophysical propertiesManuscript (Other (popular science, discussion, etc.))
  • 126.
    Lunell, Sten
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Kvantkemi: kemi utan provrör2009In: Annales Academiae regiae scientiarum Upsaliensis: ungl. Vetenskapssamhällets i Uppsala årsbok.Vol 37, 2007-2008, Stockholm: Kungl. Vetenskapssamhället i Uppsala , 2009, p. 111-115Chapter in book (Other academic)
  • 127.
    Lunell, Sten
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Kvantmekanik - filosofi eller ingenjörskonst?2001In: Acta Academiæ Regiæ Scientiaum Upsaliensis, 2001, p. 295-299Chapter in book (Other scientific)
  • 128.
    Lunell, Sten
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Lund, Anders
    Fourteenth International Conference on Radical Ions, Uppsala, Sweden, July 1-5, 1996 .1. Foreword1997Other (Other scientific)
  • 129. Maruani, Jean
    et al.
    Lefebvre, RolandBrändas, ErkkiUppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Advanced Topics in Theoretical Chemical Physics: Progress in Theoretical Chemistry and Physics2004Conference proceedings (editor) (Refereed)
  • 130. Maruani, Jean
    et al.
    Lefebvre, Roland
    Brändas, Erkki
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Preface: Advanced Topics in Theoretical Chemical Physics2004In: Progress in Theoretical Chemistry and Physics, 2004Conference paper (Other (popular scientific, debate etc.))
  • 131. Mastalerz, Remigius
    et al.
    Widmark, Per-Olof
    Roos, Björn Olof
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Reiher, Markus
    Basis set representation of the electron density at an atomic nucleus2010In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 133, no 14, p. 144111-Article in journal (Refereed)
    Abstract [en]

    In this paper a detailed investigation of the basis set convergence for the calculation of relativistic electron densities at the position of finite-sized atomic nuclei is presented. The development of Gauss-type basis sets for such electron densities is reported and the effect of different contraction schemes is studied. Results are then presented for picture-change corrected calculations based on the Douglas-Kroll-Hess Hamiltonian. Moreover, the role of electron correlation, the effect of the numerical integration accuracy in density functional calculations, and the convergence with respect to the order of the Douglas-Kroll-Hess Hamiltonian and the picture-change-transformed property operator are studied.

  • 132.
    Matsson, Olle
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Frändberg, Åke
    Hedlund, Monica
    Lunell, Sten
    Physics, Department of Quantum Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Sedin, Gunnar
    LIBENS MERITO - Festskrift till Stig Strömholm på sjuttioårsdagen 16 september 20012001Book (Other scientific)
  • 133. Melaccio, Federico
    et al.
    Olivucci, Massimo
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Ferré, Nicolas
    Unique QM/MM potential energy surface exploration using microiterations2011In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 111, no 13, p. 3339-3346Article in journal (Refereed)
    Abstract [en]

    The determination and the characterization of important points of a potential energy surface can be carried out routinely using any molecular modelling software based on either a quantum mechanical (QM) or a classical (molecular mechanics, MM) description of the particle interactions. However the coupling of the QM and MM descriptions (QM/MM) gives rise to severe efficiency limitations during a geometry optimization of the whole system, especially when both subsystems are coupled electrostatically. The present work introduces two simple improvements, mainly developed in the framework of the ElectroStatic Potential Fitted (ESPF) method to ensure the uniqueness of the QM/MM potential energy surface. The first one aims to improve the approximate Hessian matrix used in the QM optimization step. The second one tries to recouple electrostatically the QM and MM subsystems when microiterations are used. These methods are tested on a very simple system (a QM water molecule in a MM water box) before to be applied to the investigation of the light absorption in the rhodopsin protein at the multireference second-order perturbation level of theory (CASPT2). This work is dedicated to the memory of Prof. B. O. Roos. He was a great support for the implementation of the QM/MM method in the Molcas package.

  • 134.
    Myers, Casey R.
    et al.
    Institute for Quantum Computing, Univ. of Waterloo, Canada.
    Ericsson, Marie
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Laflamme, Raymond
    Institute for Quantum Computing, Univ. of Waterloo, Canada.
    A Single Photon Source With Linear Optics and Squeezed States2004Article in journal (Other academic)
    Abstract [en]

    Quantum information processing using photons has recently been stimulated by the suggestion to use linear optics, single photon sources and detectors. The recent work by Knill has also shown that errors in photon detectors leads to a high error rate threshold (around 29%). An important missing element are good single photon sources. In this paper we show how to make a single photon source using squeezed states, linear optics and conditional measurement. We use degenerate squeezed vacuum states, in contrast to the normal non-degenerate squeezed vacuum states used for single photon production. We show that we can get a photon with certainty when detectors click appropriately, the last event happening up to around 25% of the time. We also show the robustness of this method with respect to a variety of potential imperfections.

  • 135.
    Nilsing, Mattias
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Computational Investigation of Dye Sensitized Solar Cells: The Role of the Anchor Group2005Licentiate thesis, monograph (Other scientific)
  • 136.
    Nilsing, Mattias
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Lunell, Sten
    Chemistry, Department of Physical Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Persson, Petter
    Chemistry, Department of Physical Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Ojamäe, Lars
    Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Phosphonic acid adsorption at the TiO2 anatase (101) surface investigated by periodic hybrid HF-DFT computations2005In: Surface Science, Vol. 582, no 1-3, p. 49-60Article in journal (Refereed)
  • 137.
    Nilsing, Mattias
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Physics, Department of Quantum Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Persson, Petter
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Ojamaee, Lars
    Anchor group influence on molecule-metal oxide interfaces: Periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid2005In: Chemical Physics Letters, Vol. 415, no 4-6, p. 375-380Article in journal (Refereed)
  • 138.
    Nissen, Anna
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Scientific Computing. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Numerical Analysis.
    Karlsson, Hans O.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Kreiss, Gunilla
    Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Division of Scientific Computing. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Numerical Analysis.
    A perfectly matched layer applied to a reactive scattering problem2010In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 133, p. 054306:1-11Article in journal (Refereed)
  • 139.
    Odelius, Michael
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Persson, Petter
    Physics, Department of Quantum Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Quantum Chemistry.
    Lunell, Sten
    Department of Physics. Physics, Department of Quantum Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Bi-isonicotinic acid on rutile (1 1 0): calculated molecular and electronic structure2003In: Surface Science, Vol. 529, p. 47-58Article in journal (Refereed)
  • 140.
    Pawlus, Patrik
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Sjöqvist, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Hidden parameters in open-system evolution unveiled by geometric phase2010In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 82, no 5, p. 052107-Article in journal (Refereed)
    Abstract [en]

    We find a class of open-system models in which individual quantum trajectories may depend on parameters that are undetermined by the full open-system evolution. This dependence is imprinted in the geometric phase associated with such trajectories and persists after averaging. Our findings indicate a potential source of ambiguity in the quantum trajectory approach to open quantum systems.

  • 141.
    Persson, P.
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Bergström, R.
    Ojamäe, L.
    Lunell, S.
    Quantum-Chemical Studies of Metal Oxides for Photoelectrochemial Applications2002In: Advances in Quantum Chemistry, Vol. 41, p. 203-263Article in journal (Refereed)
  • 142.
    Persson, P.
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Lunell, S.
    Ojamäe, L.
    Electronic interactions between aromatic adsorbates and metal oxide substrates calculated from first principles2002In: Chem. Phys. Letters, Vol. 364, p. 469-474Article in journal (Refereed)
  • 143.
    Persson, P.
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Lunell, S.
    Ojamäe, L.
    Quantum Chemical Prediction of the Adsorption Conformations and Dynamics at HCOOH-Covered ZnO (10-10) Surfaces2002In: Intern. J. Quantum Chem., Vol. 89, p. 172-180Article in journal (Refereed)
  • 144.
    Persson, Petter
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. QUANTUM CHEMISTRY.
    Gebhart, J. Christof M.
    Lunell, Sten
    Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    The Smallest Possible Nanocrystals of Semiionic Oxides2003In: Journal of Physical Chemistry B, Vol. 107, p. 3336-3339Article in journal (Refereed)
  • 145.
    Persson, Petter
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Physics, Department of Quantum Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Lundqvist, Maria
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    Calculated Structural and Electronic Interactions of the Ruthenium Dye N3 with a Titanium Dioxide Nanocrystal2005In: Journal of Physical Chemistry B, Vol. 109, no 24, p. 11918-11924Article in journal (Refereed)
  • 146. Persson, Petter
    et al.
    Lundqvist, Maria J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Calculated structural and electronic interactions of the Ruthenium dye N3 with a titanium dioxide nanocrystal2005In: Journal of Physical Chemistry B, Vol. 109, no 24, p. 11918-11924Article in journal (Refereed)
  • 147.
    Persson, Petter
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Lundqvist, Maria J.
    Physics, Department of Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry.
    Ernstorfer, Ralph
    Goddard III, William A.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Willig, Frank
    Quantum chemical calculation of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals2006In: Journal of Chemical Theory and Computation, Vol. 2, p. 441-451Article in journal (Refereed)
  • 148. Persson, Petter
    et al.
    Lundqvist, Maria J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Ernstorfer, Ralph
    Goddard III, William A.
    Willig, Frank
    Quantum chemical calculations of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals2006In: Journal of Chemical Theory and Computation, Vol. 2, no 2, p. 441-451Article in journal (Refereed)
  • 149.
    Persson, Petter
    et al.