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  • 101.
    Gannon, Greg
    et al.
    Tyndall National Institute, University College Cork.
    Thompson, Damien J.
    Tyndall National Institute, University College Cork.
    Larsson, Andreas
    Greer, James C.
    Tyndall National Institute, University College Cork.
    Computational study of self-assembled monolayers of thiolates and hepththioether functionalized Beta-cyclodextrins on a Au(III) surface2005Konferensbidrag (Refereegranskat)
  • 102.
    Ton-That, Cuong
    et al.
    Nanoscience Centre, University of Cambridge.
    Welland, Mark E.
    Nanoscience Centre, University of Cambridge.
    Larsson, Andreas
    Greer, James C.
    Tyndall National Institute, University College Cork.
    Shard, Alex G.
    Department of Engineering Materials, Sir Robert Hadfield Building, University of Sheffield.
    Dhanrk, Vinod R.
    SRS Daresbury Laboratory and Physics Department, University of Liverpool.
    Taninaka, Atsushi
    Department of Chemistry, Nagoya University.
    Shinohara, Hisanori
    Department of Chemistry, Nagoya University.
    Electrostatic ordering of the lanthanum endoatom in La@C 82 adsorbed on metal surfaces2005Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 71, nr 4Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    An investigation of the dynamic behavior of the endohedral La atom in La@C 82 adsorbed on Ag(111) or Cu(111) using the normal-incidence x-ray standing wavefield (NIXSW) technique is presented. For the surface-normal (111) reflection, NIXSW demonstrates different La absorption profiles between the La@C 82 monolayer and multilayer. Analysis of the profiles reveals significant La ordering in the monolayer; the degree of ordering increases as the film is cooled. First-principles calculations provide a description of the endohedral metal atom-cage bonding and the fullerene-surface interaction. Combined, these effects give rise to preferential binding sites for the endoatom resulting from electrostatic interactions within the adsorbed fullerene

  • 103. Larsson, Andreas
    et al.
    Delaney, Paul
    Tyndall National Institute, University College Cork.
    Nanodiamonds2005Konferensbidrag (Refereegranskat)
  • 104.
    Nolan, Michael
    et al.
    NMRC, University College, Lee Maltings, Cork.
    Larsson, Andreas
    Greer, James C.
    NMRC, University College, Lee Maltings, Cork.
    Band structure engineering of a molecular wire system composed of dimercaptoacetoamidobenzene, its derivatives, and gold clusters2003Ingår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 27, nr 1-2, s. 166-174Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The properties of molecular devices can be engineered through modification of the conformation of the molecule and through chemical substitution. The following study presents the results of density functional theory studies of the properties of a metal-molecule assembly resulting from the interaction between an organic molecular linker, dimercaptoacetoamidobenzene and thirteen atom "magic number" gold nanoclusters. Bonding between two gold nanoclusters, changing the conformation of the linker molecule and the effect of chemical substitution in the linker are assessed through considering the geometry and electronic structure of the resulting assemblies. Changing the conformation in the molecule leads to significant changes in the electronic structure of the metal-linker-metal complex. Chemical substitution in the molecular wire also has an effect on the electronic structure; however, energy level shifts are larger for conformational changes than for chemical substitution

  • 105.
    Melchor, Santiago
    et al.
    Departamento Quimica Organica, Campus Fuentenueva, Universidad de Granada.
    Dobado, J.A.
    Departamento Quimica Organica, Campus Fuentenueva, Universidad de Granada.
    Larsson, Andreas
    Greer, James C.
    NMRC, University College, Lee Maltings, Cork.
    Bonding of atomic phosphorus to polycyclic hydrocarbons and curved graphitic surfaces2003Ingår i: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 125, nr 8, s. 2301-2306Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We present a theoretical study of the bonding of atomic phosphorus to planar hydrocarbons and to curved graphite-like surfaces. We find that bonding of phosphorus to planar polycyclic hydrocarbons induces curvature away from the phosphorus atom, as defined by the pyramidalization angle. Similarly, bonding of atomic phosphorus to the [5,5] fulvalene-circulene semifullerene and buckminsterfullerene is only possible on the convex side of the carbon surface. On the other hand, we find the interaction of atomic phosphorus with the concave side of fullerene-like surfaces to be nonbonding for both quartet and doublet spin states. We find the prerequisite for stable epoxy-type bonds within these systems is the ability of the carbon atoms to maintain or induce curvature away from the P···C=C bond.

  • 106.
    Nolan, Michael
    et al.
    NMRC, University College, Lee Maltings, Cork.
    Larsson, Andreas
    Greer, James C.
    NMRC, University College, Lee Maltings, Cork.
    Band structure engineering of a molecular wire system composed of dimercaptoacetoamidobenzene, its derivatives, and gold clusters2002Konferensbidrag (Refereegranskat)
  • 107. Larsson, Andreas
    et al.
    Nolan, Michael
    NMRC, University College, Lee Maltings, Cork.
    Greer, James C.
    NMRC, University College, Lee Maltings, Cork.
    Interactions between thiol molecular linkers and the Au13 nanoparticle2002Ingår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, s. 5931-5937Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The structure and binding of thiol molecular linkers to gold surfaces and nanoparticles is central to the understanding of the electronic properties of self-assembled monolayers and, of relevance to recent studies, to nanoscale assemblages consisting of molecular wires and metal nanoparticles. The study of mono-molecular electron transport generally requires consideration of bonding with irregular metallic contacts or poorly defined surfaces such as break junctions, electromigration generated gaps, and scanning probe microscopy tips. These structures can locally bear a closer resemblance to atomic clusters, as compared to neat metallic surfaces. It has also emerged that the prediction and understanding of the electronic transport properties for molecular wires and nanoscale assemblies requires detailed knowledge of thiolate-gold cluster interactions. Recent debate has focused on the nature of the thiolate bonding to surfaces, and the effect of disordering and distortion in gold cluster structures on thiolate bonding. We apply density functional theory methods to study the interactions of two thiols-methanethiol and benzenethiol-with Au13, a gold "magic" number cluster. Our study emphasizes the effects of thiolate bonding on the electronic structure of the linker molecule and gold cluster. We find significant local distortion of the gold cluster upon bonding to a thiol group, resulting in modifications to the electronic structure of the complex. Consideration of a finite gold cluster avoids many of the issues related to thiolate bonding on gold surfaces, and allows us to assess the impact of bonding to gold nanoparticles in terms of electronic structure. We discuss our findings in relation to electron transport properties in self-assembled systems.

  • 108. Larsson, Andreas
    et al.
    Greer, James C.
    NMRC, University College, Lee Maltings, Cork.
    Nitrogen and Phosphorus Trapped in Buckminsterfullerene2002Artikel i tidskrift (Refereegranskat)
  • 109. Larsson, Andreas
    et al.
    Greer, James C.
    National Microelectronics Research Centre (NMRC), University College, Lee Maltings, Prospect Row, Cork.
    Harneit, Wolfgang
    Hahn-Meitner Institute, Glienicker Str. 100, D-14109 Berlin.
    Weidinger, Alois
    Hahn-Meitner Institute, Glienicker Str. 100, D-14109 Berlin.
    Phosphorous trapped within buckminsterfullerene2002Ingår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 116, nr 18, s. 7849-7854Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The chemical, spin, and thermodynamic properties of endohedral phosphorous were studied. A model for the interaction between the trapped group V atom and the fullerene cage was also discussed. It was observed that the repulsion between the group V atom's valence shell and the fullerene cage result in an exothermic binding of the atom within the cage.

  • 110.
    Tong, Longyu
    et al.
    National Microelectronics Research Centre (NMRC), University College, Lee Maltings, Prospect Row, Cork.
    Larsson, Andreas
    Nolan, Michael
    National Microelectronics Research Centre (NMRC), University College, Lee Maltings, Prospect Row, Cork.
    Murtagh, MArtin E.
    National Microelectronics Research Centre (NMRC), University College, Lee Maltings, Prospect Row, Cork.
    Greer, James C.
    National Microelectronics Research Centre (NMRC), University College, Lee Maltings, Prospect Row, Cork.
    Barbe, Michel
    Laboratoire de Physique des Solides et de Cristallogénèse, CNRS, 1 Place A. Briand, 92195 Meudon Cedex.
    Bailly, Francis
    Laboratoire de Physique des Solides et de Cristallogénèse, CNRS, 1 Place A. Briand, 92195 Meudon Cedex.
    Chevallier, Jacques
    Laboratoire de Physique des Solides et de Cristallogénèse, CNRS, 1 Place A. Briand, 92195 Meudon Cedex.
    Silvestre, F.S.
    IEMN, UMR CNRS 9929, BP69, Avenue Poincaré, 59652 Villeneuve d'Ascq Cedex.
    Loridant-Bernard, D.
    IEMN, UMR CNRS 9929, BP69, Avenue Poincaré, 59652 Villeneuve d'Ascq Cedex.
    Constant, E.
    IEMN, UMR CNRS 9929, BP69, Avenue Poincaré, 59652 Villeneuve d'Ascq Cedex.
    Constant, F.M.
    Laboratoire de Spectrochimie Infrarouge et Raman, UPR2631L CNRS, Université des Sciences et Techniques de Lille.
    Photo-dissociation of hydrogen passivated dopants in gallium arsenide2002Ingår i: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, ISSN 0168-583X, E-ISSN 1872-9584, Vol. 186, nr 1-4, s. 234-239Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    A theoretical and experimental study of the photo-dissociation mechanisms of hydrogen passivated n- and p-type dopants in gallium arsenide is presented. The photo-induced dissociation of the Si Ga-H complex has been observed for relatively low photon energies (3.48 eV), whereas the photo-dissociation of C As-H is not observed for photon energies up to 5.58 eV. This fundamental difference in the photo-dissociation behavior between the two dopants is explained in terms of the localized excitation energies about the Si-H and C-H bonds.

  • 111. Larsson, Andreas
    et al.
    Greer, James C.
    NMRC, University College, Lee Maltings, Cork.
    Structural and electronic properties of endohedral phosphorus fullerene P@C60: An off-centre displacement of P inside the cage2002Ingår i: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 100, nr 21, s. 3475-3477Artikel i tidskrift (Refereegranskat)
  • 112. Larsson, Andreas
    et al.
    Greer, James C.
    NMRC, University College, Lee Maltings, Cork.
    The use of fullerenes and endohedrally doped fullerenes as building blocks in nanothenoogy2002Konferensbidrag (Refereegranskat)
  • 113. Larsson, Andreas
    et al.
    Greer, James C.
    NMRC, University College, Lee Maltings, Cork.
    A first principle s investigation of endohedral group V eelments X@C60 and their applications to nanotehnology and quantum computing2001Konferensbidrag (Refereegranskat)
  • 114. Twamley, J.
    et al.
    Beton, P.
    Moriarity, P.
    Keeling, D.
    Butcher, M.
    Humphrey, M.
    Dunsch, L.
    Georgi, P.
    Wang, C-R
    Greer, J.C.
    Larsson, Andreas
    Smith, R.
    Godwin, P.
    Suter, D.
    Udovicic, L.
    Fleger, M.
    Li, H.
    Kim, K.W.
    Weidinger, A.
    Harneit, W.
    Waiblinger, M.
    Welland, M.
    Durkan, C.
    A study about the possibility of constructing a scalable quantum informatioon device using doped fullerenes2001Konferensbidrag (Refereegranskat)
  • 115.
    Nolan, Michael
    et al.
    NMRC, University College, Lee Maltings, Cork.
    Larsson, Andreas
    Greer, James C.
    NMRC, University College, Lee Maltings, Cork.
    Wessels, J.M.
    Ab-initio Studies of the Interaction Between a Molecular Wire and a Au13 Cluster2001Konferensbidrag (Refereegranskat)
  • 116. Larsson, Andreas
    et al.
    Tong, Longyu
    NMRC, University College, Lee Maltings, Cork.
    Cheng, Tongwei
    NMRC, University College, Lee Maltings, Cork.
    Nolan, Michael
    NMRC, University College, Lee Maltings, Cork.
    Greer, James C.
    NMRC, University College, Lee Maltings, Cork.
    Basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction2001Ingår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 114, nr 1, s. 15-22Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    A recipe for the calculation of excited states was presented, which constituted a significant step forward in making accurate excited state calculations. An acceptable energy difference between experimental and calculated energies to be less than 100 meV were also defined. The importance of a balanced description of the excited states and the ground state was emphasized and the resulting electronic transitions were compared with experimental values.

  • 117.
    Tong, L.
    et al.
    University College, Lee Maltings, Cork.
    Larsson, Andreas
    Nolan, Michael
    University College, Lee Maltings, Cork.
    Murtagh, M.
    University College, Lee Maltings, Cork.
    Greer, James C.
    University College, Lee Maltings, Cork.
    Barbe, M.
    CNRS : UMR8635 – Université de Versailles Saint-Quentin-en-Yvelines (UVSQ).
    Chevalier, J.
    CNRS : UMR8635 – Université de Versailles Saint-Quentin-en-Yvelines (UVSQ).
    Silvestre, S.
    CNRS : UMR8520 – Institut supérieur de l'électronique et du nunérique (ISEN) – Université Lille.
    Loridant-Bernard, D.
    CNRS : UMR8520 – Institut supérieur de l'électronique et du nunérique (ISEN) – Université Lille.
    Constant, E.
    CNRS : UMR8520 – Institut supérieur de l'électronique et du nunérique (ISEN) – Université Lille.
    Constant, M.
    Université Lille I - Sciences et technologies – CNRS : UMR8516.
    Photodissociation of hydrogen passivated dopants in gallium arsenide2001Konferensbidrag (Refereegranskat)
  • 118.
    Christen, Dines
    et al.
    Institut für Physikalische und Theoretische Chemie, Universität Tübingen.
    Coudert, Laurent H.
    Institut für Physikalische und Theoretische Chemie, Universität Tübingen.
    Larsson, Andreas
    Cremer, Dieter
    Institut für Physikalische und Theoretische Chemie, Universität Tübingen.
    The rotational-torsional spectrum of the g′Gg conformer of ethylene glycol: Elucidation of an unusual tunneling path2001Ingår i: Journal of Molecular Spectroscopy, ISSN 0022-2852, E-ISSN 1096-083X, Vol. 205, nr 2, s. 185-196Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The microwave spectrum of the energetically unfavored g′Gg conformer of ethylene glycol (CH 2OH - CH 2OH) is reported. This spectrum is dominated by an interconversion geared-type large-amplitude motion during which each OH group in turn forms the intramolecular hydrogen bond. The microwave spectrum has been analyzed with the help of a Watson-type Hamiltonian plus a 1.4-GHz tunneling splitting. The rotational dependence of this tunneling splitting has been examined using an IAM approach and this yielded qualitative information on the tunneling path the molecule uses to interconvert between its two most stable conformers. Unexpectedly, but in agreement with ab initio calculations, when tunneling occurs between the energetically equivalent g′Gg and gGg′ conformers, the OH groups are rotated stepwise through 240° in the sense of a flip-flop rather than a concerted rotation and the molecule goes through the more stable g′Ga and aGg′ forms. The electronic reasons for preferring a long rather than a short rotational path via a gGg form are discussed using calculated adiabatic vibrational modes

  • 119. Beton, P.
    et al.
    Moriarty, P.
    Keeling, D.
    Dunsch, L.
    Georgi, P.
    Wang, Chun-Ru
    Greer, J.C.
    Larsson, Andreas
    Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.
    Smith, R.
    Godwin, P.
    Suter, D.
    Udovicic, L.
    Weidinger, A.
    Harneit, W.
    Waiblinger, M.
    Welland, M.
    Durkan, C.
    A study for the construction of a quantum information precessing device using doped fullerenes2000Konferensbidrag (Refereegranskat)
  • 120.
    Tong, Longyu
    et al.
    NMRC, University College, Lee Maltings, Cork.
    Larsson, Andreas
    Nolan, Michael
    NMRC, University College, Lee Maltings, Cork.
    Cheng, Tongwei
    NMRC, University College, Lee Maltings, Cork.
    Nurthag, M.
    NMRC, University College, Lee Maltings, Cork.
    Greer, James C.
    NMRC, University College, Lee Maltings, Cork.
    Accurate calculations of electronic excitation spectra with Cl2000Konferensbidrag (Refereegranskat)
  • 121. Larsson, Andreas
    Adiabatic internal modes: a new way to gain insights from molecular vibrational spectroscopy2000Konferensbidrag (Refereegranskat)
  • 122.
    Nolan, Michael
    et al.
    National Microelectronics Research Centre (NMRC), University College, Lee Maltings, Prospect Row, Cork.
    Larsson, Andreas
    Tong, Longyu
    National Microelectronics Research Centre (NMRC), University College, Lee Maltings, Prospect Row, Cork.
    Murtagh, Martin E.
    National Microelectronics Research Centre (NMRC), University College, Lee Maltings, Prospect Row, Cork.
    Greer, James C.
    National Microelectronics Research Centre (NMRC), University College, Lee Maltings, Prospect Row, Cork.
    Photodissociation of hydrogen passivated dopants in gallium-arsenide2000Konferensbidrag (Refereegranskat)
  • 123.
    Cremer, Dieter
    et al.
    Department of Theoretical Chemistry, Göteborg University.
    Wu, A.N.
    Department of Theoretical Chemistry, Göteborg University.
    Larsson, Andreas
    Kraka, Elif
    Department of Theoretical Chemistry, Göteborg University.
    Some thoughts about bond energies, bond lengths, and force constants2000Ingår i: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 6, nr 4, s. 396-412Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The bond energy (BE) of a polyatomic molecule cannot be measured and, therefore, determination of BEs can only be done within a model using a set of assumptions. The bond strength is reflected by the intrinsic BE (IBE), which is related to the intrinsic atomization energy (IAE) and which represents the energy of dissociation under the provision that the degree of hybridization is maintained for all atoms of the molecule. IBE and BE differ in the case of CC and CH bonds by the promotion, the hybridization, and the charge reorganization energy of carbon. Since the latter terms differ from molecule to molecule, IBE and BE are not necessarily parallel and the use of BEs from thermochemical models can be misleading. The stretching force constant is a dynamical quantity and, therefore, it is related to the bond dissociation energy (BDE). Calculation and interpretation of stretching force constants for local internal coordinate modes are discussed and it is demonstrated that the best relationship between BDEs and stretching force constants is obtained within the model of adiabatic internal modes. The valence stretching force constants are less suitable since they are related to an artificial bond dissociation process with geometrical relaxation effects suppressed, which leads to an intrinsic BDE (IBDE). In the case of AX(n) molecules, symmetric coordinates can be used to get an appropriate stretching force constant that is related to the BE. However, in general stretching force constants determined for symmetry coordinates do not reflect the strength of a particular bond since the related dissociation processes are strongly influenced by the stability of the products formed.

  • 124. Larsson, Andreas
    et al.
    Cremer, Dieter
    Department of Theoretical Chemistry, Göteborg University.
    Theoretical verification and extension of the McKean relationship between bond lengths and stretching frequencies1999Ingår i: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 485-486, s. 385-407Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Vibrational spectra contain explicit information on the electronic structure and the bonding situation of a molecule, which can be obtained by transforming the vibrational normal modes of a molecule into appropriate internal coordinate modes, which are localized in a fragment of the molecule and which are associated to that internal coordinate that describes the molecular fragment in question. It is shown that the adiabatic internal modes derived recently (Int. J. Quant. Chem., 67 (1998) 1) are the theoretical counterparts of McKean's isolated CH stretching modes (Chem. Soc. Rev., 7 (1978) 399). Adiabatic CH stretching frequencies obtained from experimental vibrational spectra can be used to determine CH bond lengths with high accuracy. Contrary to the concept of isolated stretching frequencies a generalization to any bond of a molecule is possible as is demonstrated for the CC stretching frequencies. While normal mode frequencies do not provide a basis to determine CC bond lengths and CC bond strengths, this is possible with the help of the adiabatic CC stretching frequencies. Measured vibrational spectra are used to describe different types of CC bonds in a quantitative way. For CH bonds, it is also shown that adiabatic stretching frequency leads to the definition of an ideal dissociation energy, which contrary to the experimentally determined dissociation energy is a direct measure of the bond strength. The difference between measured and ideal dissociation energies gives information on stabilization or destabilization of the radicals formed in a dissociation process

  • 125.
    Konkoli, Zoran
    et al.
    Department of Theoretical Chemistry, Göteborg University.
    Larsson, Andreas
    Cremer, Dieter
    Department of Theoretical Chemistry, Göteborg University.
    A new way of analyzing vibrational spectra: II. Comparison of internal mode frequencies1998Ingår i: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 67, nr 1, s. 11-27Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Adiabatic internal frequencies are compared with c-vector frequencies and intrinsic frequencies. It is shown that c-vector modes are not suitable to characterize molecular fragments φ n since they are not localized in φ n and their definition leads to unreasonable frequency values. Intrinsic frequencies suffer from a strong dependence on the set of internal parameters chosen to describe the geometry of the molecule. Apart from this, they represent averaged frequencies, for which mass effects and electronic effects are not properly separated. Adiabatic frequencies are based on a dynamic principle, separate properly mass effects and electronic effects and do not depend in any way on the set of internal parameters. This is shown for HF/6-31G(d, p) vibrational frequencies of ethene, dichloroethene, benzene, the cyclooctatetraene dication, benzocyclobutadiene, and some of their isotopomers

  • 126.
    Konkoli, Zoran
    et al.
    Department of Theoretical Chemistry, Göteborg University.
    Larsson, Andreas
    Cremer, Dieter
    Department of Theoretical Chemistry, Göteborg University.
    A new way of analyzing vibrational spectra: IV. Application and testing of adiabatic modes within the concept of the characterization of normal modes1998Ingår i: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 67, nr 1, s. 41-44Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The CNM (characterization of normal modes) method for extracting chemical information out of vibrational spectra is tested for vibrational spectra of molecules with relatively strong or relatively weak coupling between internal vibrational modes. Symmetry, parameter set stability, and frequency uncertainty tests are applied to check whether internal vibrational modes, internal mode frequencies, and amplitudes Script A sign nμ comply with symmetry, are independent of the set of internal parameters ζ n used to describe molecular geometry or fulfill a Lorentzian correlation between amplitudes Script A sign nμ and frequency differences Δω nμ = ω n - ω μ. In all cases considered, amplitudes Script A sign nμ based on adiabatic internal modes and mass or force constant matrices as metric O are superior to any other definition of amplitude. They represent the basic elements of the new CNM method that leads to chemically reasonable results and presents a new way of extracting chemical information out of vibrational spectra. A number of deficiencies of the potential energy distribution (PED) analysis is discussed

  • 127. Cremer, Dieter
    et al.
    Larsson, Andreas
    Kraka, Elif
    Department of Theoretical Chemistry, Göteborg University.
    New developments in the analysis of vibrational spectra On the use of adiabatic internal vibrational modes1998Ingår i: Theoretical and Computational Chemistry, ISSN 1380-7323, Vol. 5, nr C, s. 259-327Artikel i tidskrift (Refereegranskat)
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