Publications

Scientific publications by Dage Sundholm

In refereed journals

R. Send, D. Sundholm, ''Coupled-Cluster Studies of the Lowest Excited States of the 11-cis-Retinal Chromophore, Phys. Chem. Chem. Phys., (2007), (Advance Article) DOI: 10.1039/b616137e
L.F. Cui, X. Li, L.S. Wang, Y.C. Lin, D. Sundholm, ''Photoelectron Spectroscopic and Computational Studies of Sodium Auride Clusters: Na_nAu_n^-- (n=1-3)'', J. Phys. Chem. A (2007); ASAP Article; DOI: 10.1021/jp0703511
T. Vänskä, M. Lindberg, D. Sundholm, ''Configuration-Interaction Studies of Bose-Einstein Condensates'', Phys. Rev. A 75 (2007) 023621(1-8).
J. Jusélius, D. Sundholm, ''Parallel Implementation of a Direct Method for Calculating Electrostatic Potentials'', J. Chem. Phys. 126 (2007) 094101 (1-9).
R. Send, D. Sundholm, ''The Role of the β-Ionone Ring in the Photochemical Reaction of Rhodopsin'', J. Phys. Chem. A 111 (2007) 27-33.
O. Lehtonen, D. Sundholm, ''Optical Properties of Sila-Adamantane Nanoclusters from Density-Functional Theory'', Phys. Rev. B 74 (2006) 045433(1-11).
O. Lehtonen, D. Sundholm, ''Bright Luminescence from Silane Substituted and Bridged Silicon Nanoclusters'', Phys. Chem. Chem. Phys. 8 (2006) 4228-4232.
O. Lehtonen, D. Sundholm, ''Coupled-Cluster Studies of the Electronic Excitation Spectra of Silanes'', J. Chem. Phys. 125 (2006) 144314 (1-9).
Y.C. Lin, D. Sundholm, J. Jusélius, ''On the Aromaticity of the Planar Hydrogen Bonded (HF)₃ Trimer'', J. Chem. Theory Comput. 2 (2006) 761-764.
T. Vänskä, M. Lindberg, J. Olsen, D. Sundholm, ''Ab Initio Computational Methods for Studies of Multiexciton Complexes'', Phys. Stat. Sol. (b), 243 (2006) 4035-4045.
Y.C. Lin, D. Sundholm, J. Jusélius, L.F. Cui, X. Li, H.J. Zhai, L.S. Wang, ''Experimental and Computational Studies of Alkali-Metal Coinage-Metal Clusters'', J. Phys. Chem. A 110 (2006) 4244-4250.
S. Taubert, H. Konschin, D. Sundholm, ''Computational Studies of ¹³C NMR Chemical Shifts for Saccharides'', Phys. Chem. Chem. Phys. 7 (2005) 2561-2569.
Y.C. Lin, J. Jusélius, D. Sundholm, J. Gauss, ''Magnetically Induced Current Densities in Al₄^2-- and Al₄^4-- Species Studied at the Coupled-Cluster Level'', J. Chem. Phys. 122 (2005) 214308 (1-9)
O. Lehtonen, D. Sundholm, ''Density-functional studies of excited states of silicon nanoclusters'', Phys. Rev. B 72 (2005) 085424 (1-8).
M. Patzschke, D. Sundholm, ''Density-Functional-Theory Studies of the Infrared Spectra of Titanium-Carbide Nanocrystals'' J. Phys. Chem. B 109 (2005) 12503-12508.
M. P. Johansson, J. Jusélius, D. Sundholm, ''Spherecurrents in Buckminsterfullerene'', Angew. Chem. Int. Ed. 44 (2005) 1843-1846; Angew. Chem. 117 (2005) 1877-1880.
R. J. F. Berger, M. Patzschke, H. Schmidbaur, D. Schneider, D. Sundholm, ''The Structure of the Bis[(trimethyl phosphonium) Gold(I) Thiocyanate] Cation'', Chem. Eur. J. 11 (2005) 3574-3582.
D. Sundholm, ''Universal Method for Computation of Electrostatic Potentials'', J. Chem. Phys. 122 (2005) 194107 (1-5).
R. J. F. Berger, D. Sundholm, ''A Non-iterative Numerical Solver of Poisson and Helmholtz Equations using High-Order Finite-Element Functions'', Adv. Quantum Chem. 50 (2005) 235-247. Elsevier ISBN: 0-12-034850-0.
D. Sundholm, T. Vänskä, ''A Full Configuration Interaction Method for Bosonic Systems'', J. Phys. B: At. Mol. Opt. Phys. 37 (2004) 2933-2942.
J. Jusélius, J. Gauss, D. Sundholm, ''Current Densities Calculated using Gauge-Including Atomic Orbitals'' J. Chem. Phys. 121 (2004) 3952-3963.
Z. Chen, T. Heine, D. Sundholm, P. v. R. Schleyer, ''Aromaticity indices from magnetic shieldings'', Chapter 24 in Quantum Chemical Calculation of Magnetic Resonance Properties, Eds. M. Kaupp, M. Bühl, V. Malkin, Wiley-VCH, Weinheim ISBN: 3-527-30779-6 (2004) 395-407.
D. Sundholm ''Density functional studies of the luminescence of Si $_{29}$ H $_{36}$ '', Phys. Chem. Chem. Phys 6 (2004) 2044-2047.
M. P. Johansson, D. Sundholm, J. Vaara, ''Au $_{32}$ : A 24-carat golden fullerene'', Angew. Chem. Int. Ed. 43 (2004) 2678-2681; Angew. Chem. 116 (2004) 2732-2735.
M.P. Johansson, D. Sundholm, ''Spin and Charge Distributions in Iron Porphyrin Models: a Coupled-Cluster and Density-Functional Study'', J. Chem. Phys. 120 (2004) 3229-3236.
J. Autschbach, B. A. Hess, M. P. Johansson, J. Neugebauer, M. Patzschke, P. Pyykkö, M. Reiher, D. Sundholm, ''Properties of WAu $_{12}$ '', Phys. Chem. Chem. Phys. 6 (2004) 11-22.
D. Sundholm ''A Density.Functional-Theory Study of Bacteriochlorophyll b'', Phys. Chem. Chem. Phys. 5 (2003) 4265-4271.
D. Sundholm ''First Principles Calculations of the Absorption Spectrum of Si $_{29}$ H $_{36}$ '', Nano Letters 3 (2003) 847-849.
S. Corni, M. Braskén, M. Lindberg, J. Olsen, D. Sundholm, ''Stabilization Energies of Charged Multiexciton Complexes Calculated at Configuration Interaction Level'', Physica E 18 (2003) 436-442.
J. Jusélius, M. Patzschke, D. Sundholm, ''Calculation of Ring-Current Susceptibilities for Potential Homoaromatic Molecules'', J. Mol. Struct. THEOCHEM 633 (2003) 123-136.
D. Sundholm, ''Perturbation Energy Expansions Based on Two-Component Relativistic Hamiltonians'', Theor. Chem. Acc. 110 (2003) 144-152.
S. Corni, J. Olsen, M. Braskén, M. Lindberg, D. Sundholm, ''Electron-Hole Recombination Density Matrices Obtained from Large Configuration-Interaction Expansions'', Phys. Rev. B 67, (2003) 085314.
S. Corni, J. Olsen, M. Braskén, M. Lindberg, D. Sundholm, ''Size Dependence of the Electron-Hole Recombination Rates in Semiconductor Quantum Dots'', Phys. Rev. B 67 (2003) 045313; Virtual J. Nanoscale Sci. & Tech. January 27, 2003.
D. Sundholm, ''Perturbation Theory Based on Quasi-Relativistic Hamiltonians'', Chapter 13 in Relativistic Electronic Structure Theory, Part 1. Fundamentals, Ed. P. Schwerdtfeger, Elsevier (2002), ISBN: 0-444-51249-7, 758-792.
M.P. Johansson, D. Sundholm, G. Gerfen, M. Wikström, ''The Spin Distribution in Low-Spin Iron Porphyrins'', J. Am. Chem. Soc. 124 (2002) 11771-11780.
M.P. Johansson, M.R.A. Blomberg, D. Sundholm, M. Wikström, ''Change in Electron and Spin Density Upon Electron Transfer to Haem a'', Biochimica et Biophysica Acta - Bioenergetics 1553 (2002) 183-187.
M. Braskén, S. Corni, M. Lindberg, J. Olsen, D. Sundholm, ''Full Configuration Interaction Studies of Phonon and Photon Transition Rates in Semiconductor Quantum Dots'', Mol. Phys. 100 (2002) 911-918.
J. Bieron, P. Pyykkö, D. Sundholm, V. Kellö, A.J. Sadlej, ''Nuclear Quadrupole Moments of Bromine and Iodine from Combined Atomic and Molecular Data'', Phys. Rev. A 64 (2001) 052507(1-12).
J. Jusélius, M. Straka, D. Sundholm, ''Magnetic Shielding Calculations on Al $_4^{2-}$ and Analogues. A New Family of Aromatic Molecules?'', J. Phys. Chem. A 105 (2001) 9939-9944.
R.J.F. Berger, M.A. Schmidt, J. Jusélius, D. Sundholm, H. Schmidbaur, ''Tetraberyllium- $\eta^{4}$ -oxo-hexa(arylcarboxylates)'', Z. Naturforsch. 56 b (2001) 979-989.
M. Braskén, M. Lindberg, D. Sundholm, J. Olsen, ''Spatial Carrier-Carrier Correlations in Strain-Induced Quantum Dots'', Phys. Rev. B 64 (2001) 035312(1-9).
J. Jusélius, D. Sundholm, ''The Aromaticity and Antiaromaticity of Dehydroannulenes'', Phys. Chem. Chem. Phys. 3 (2001) 2433-2437.
R.J.F. Berger, M. Hartmann, P. Pyykkö, D. Sundholm, H. Schmidbaur, ''The Quest for Beryllium Peroxides'', Inorg. Chem. 40 (2001) 2270-2274.
M. Braskén, M. Lindberg, D. Sundholm, J. Olsen, ''Full Configuration Interaction Calculations of Electron-hole Correlation Effects in Strain-induced Quantum Dots'', Phys. Stat. Sol. (b) 224 (2001) 775-779.
M. Braskén, M. Lindberg, D. Sundholm, J. Olsen, ''Carrier-Carrier Correlations in Strain-Induced Quantum Dots'', Phys. Stat. Sol. (b) 221 (2000) 37-41.
J. Jusélius, D. Sundholm, ''The Aromatic Character of Magnesium Porphyrins'', J. Org. Chem. 65 (2000) 5233-5237.
E.J. Fernández, M.C. Gimeno, A. Laguna, J.M. López-de-Luzuriaga, M. Monge, P. Pyykkö, D. Sundholm, ''Luminiscent Detection of an Oligomerization Process in Solution through Gold-Gold Interactions. DFT Calculations on [AuAgRL] Moieties'', J. Am. Chem. Soc. 122 (2000) 7287-7293.
D. Sundholm ''Interpretation of the Electronic Absorption Spectrum of Free-base Porphin using Time-dependent Density-functional Theory'', Phys. Chem. Chem. Phys. 2 (2000) 2275-2281.
J. Jusélius, D. Sundholm, ''The Aromatic Pathways of Porphins, Chlorins and Bacteriochlorins'', Phys. Chem. Chem. Phys. 2 (2000) 2145-2151.
M. Braskén, M. Lindberg, D. Sundholm, J. Olsen, ''Full Configuration Interaction Calculations of Electron-hole Correlation Effects in Strain-induced Quantum Dots'', Phys. Rev. B 61 (2000) 7652-7655.
D. Sundholm ''Density-Functional-Theory Study of the Electronic Absorption Spectrum of Mg-porphyrin and Mg-etioporphyrin-I'', Chem. Phys. Letters 317 (2000) 392-399.
P.-O. Åstrand, K. Ruud, D. Sundholm, ''A Modified Variation-perturbation Approach to Zero-point Vibrational Motion'', Theor. Chem. Acc. 103 (2000) 365-373.
D. Sundholm ''Comparison of the Electronic Excitation Spectra of Chlorophyll a and Pheophytin a Calculated at Density-functional-theory Level'', Chem. Phys. Letters 317 (2000) 545-552.
D. Sundholm, M. Tokman, P. Pyykkö, E. Eliav, U. Kaldor, ''Ab Initio Calculations of the Ground State Electron Affinities of Gallium and Indium'', J. Phys. B: At. Mol. Opt. Phys 32 (1999) 5853-5859.
J. Jusélius, D. Sundholm ''Ab Initio Determination of the Induced Ring Current in Aromatic Molecules'', Phys. Chem. Chem. Phys. 1 (1999) 3429-3435.
V. Kellö, A.J. Sadlej, P. Pyykkö, D. Sundholm, M. Tokman, ''Electric Quadrupole Moment of the $^{27}$ Al Nucleus: Converging Results from the AlF and AlCl Molecules and the Al Atom'', Chem. Phys. Letters 304 (1999) 414-422.
D. Sundholm, ''Density Functional Theory Calculations of the Visible Spectrum of Chlorophyll a'', Chem. Phys. Letters 302 (1999) 480-484.
D. Sundholm, ''Finite-element Multiconfiguration Hartree-Fock Calculations of the Atomic Quadrupole Moment of Ar(P $_{3/2}$ )'', Phys. Rev. A 59 (1999) 3355-3358.
D. Sundholm, H. Konschin, M. Häser, ''An Ab Initio Study of the Structure and Energetics of Free-Base Bonellin-Dimethylester Isomers and Transition States'', Chem. Eur. J. 5 (1999) 267-273.
D. Sundholm, M.R. Sundberg, R. Uggla, ''Intermolecular Interactions in para-Chlorobenzoic Acid Dimers'', J. Phys. Chem. A 102 (1998) 7137-7142.
M. Tokman, D. Sundholm, P. Pyykkö, ''Nuclear Quadrupole Moments of Gallium Isotopes Obtained from Finite-Element MCHF Calculations on the $4p ~^2P_{3/2}$ State of Ga'', Chem. Phys. Letters 291 (1998) 414-418.
J. Olsen, D. Sundholm, ''On Perturbation Expansions of the Extended Koopmans' Theorem'', Chem. Phys. Letters 288 (1998) 282-288.
K. Nordlund, D. Sundholm, N. Runeberg, ''Repulsive Interatomic Potentials Calculated Using Hartree-Fock and Density-Functional Theory Methods'', Nucl. Instr. and Meth. in Phys. Res. B 132 (1997) 45-54.
D. Sundholm, J. Gauss, ''Isotope and Temperature Effects on the Nuclear Magnetic Shielding Tensors and Spin-Rotation Constants Calculated at the Coupled-Cluster Level'', Mol. Phys. 92 (1997) 1007-1014.
L.L. Lohr, D. Sundholm, ''An Ab Initio Characterization of Diphosphorous Trisulfide, PS'', J. Mol. Struct. 413-414 (1997) 495-500.
D. Sundholm, E. Ottschofski, ''Relativistic Multiconfiguration Hartree-Fock by Means of Direct Perturbation Theory'', Intern. J. Quantum Chem. 65 (1997) 151-158.
A. Halkier, O. Christiansen, D. Sundholm, P. Pyykkö, ''An Improved Value for the Nuclear Quadrupole Moment of the 197 keV $I=\frac{5}{2}$ Excited State of $^{19}$ F'', Chem. Phys. Letters 271 (1997) 273-279.
J. Gauss, D. Sundholm, ''Coupled Cluster Calculations of Spin-Rotation Constants'', Mol. Phys. 91 (1997) 449-458.
M. Tokman, D. Sundholm, P. Pyykkö, J. Olsen, ''The Nuclear Quadrupole Moment of $^{14}$ N Obtained from Finite-Element MCHF Calculations on N $^{2+}$ (; $^2P_{3/2}$ ) and N (; $^3P_{2}$ and ; $^1D_{2}$ )'', Chem. Phys. Letters 265 (1997) 60-64.
J. Kobus, L. Laaksonen, D. Sundholm, ''A Numerical Hartree-Fock Program for Diatomic Molecules'', Computer Phys. Commun. 98 (1996) 346-358;
http://laaksonen.csc.fi/num2d.html
D. Sundholm, J. Gauss, A. Schäfer, ''Rovibrationally Averaged Nuclear Magnetic Shielding Tensors Calculated at the Coupled-Cluster Level'', J. Chem. Phys. 105 (1996) 11051-11059.
D. Sundholm, ''Ab Initio Study of Nuclear Magnetic Shieldings and Ultraviolet Spectra for Hypothiocyanite and its Isomers. The Molecular Structureof Hypothiocyanite'', J. Am. Chem. Soc. 117 (1995) 11523-11528.
D. Sundholm, J. Gauss, R. Ahlrichs, ''The Electron Correlation Contribution to the Nuclear Magnetic Shielding Tensor of the Hydrogen Molecule'', Chem. Phys. Letters 243 (1995) 264-268.
D. Sundholm, ''Core-Valence Correlation Effects on the Ground State Electron Affinity of Strontium and Barium'', J. Phys. B (At. Mol. Opt. Phys.) 28 (1995) L399-L404.
D. Sundholm, ''Numerical Multiconfigurational Hartree-Fock Calculations of Spin and Charge Densities Using the Hiller-Sucher-Feinberg Operator Identity'', J. Chem. Phys. 102 (1995) 4895-4903.
D. Sundholm, J. Olsen, ''Finite-Element Multiconfiguration Hartree-Fock Calculations of Electron Affinities of Manganese'', Chem. Phys. Letters 233 (1995) 115-122.
D. Sundholm, P. Jørgensen, J. Olsen, ''A Multiconfiguration Self-Consistent-Field Response Study of One- and Two-Photon Dipole Transitions between the X $^1{\Sigma}^+$ and A $^1{\Pi}$ States of CO'', J. Chem. Phys. 102 (1995) 4143-4150.
D. Sundholm, J. Olsen, ''Finite-Element Multiconfiguration Hartree-Fock Calculations of the Atomic Quadrupole Moments of C(P) and Ne(P)'', Phys. Rev. A49 (1994) 3453-56.
D. Sundholm, A. Rizzo, P. Jørgensen, ''Multiconfiguration Self-Consistent-Field Quadratic Response Calculations of the Two-Photon Transition Probability Rate Constants for Argon'', J. Chem. Phys. 101 (1994) 4931-35.
D. Sundholm, ''Fully Numerical Solutions of Molecular Dirac Equations for Highly Charged One-Electron Homonuclear Diatomic Molecules'', Chem. Phys. Letters 223 (1994) 469-473.
J. Olsen, L.G.M. Pettersson, D. Sundholm, ''Calculations of Excitation Energies and Electron Affinities for Be'', J. Phys. B (At. Mol. Opt. Phys.) 27 (1994) 5575-86.
J. Olsen, D. Sundholm, ''The Nuclear Quadrupole Moment of $^{14}$ N Obtained from Finite Element MCHF Calculations on N(2p3p) P'', Chem. Phys. Letters, 226 (1994) 17-21.
D. Sundholm, J. Olsen, ''Core-Valence Correlation Effects on the Ground State Electron Affinity of Calcium'', Chem. Phys. Letters 217 (1994) 451-455.
D. Sundholm, J. Olsen, M. Godefroid, G. Van Meulebeke, ''Core-Valence Correlation on the Low-Lying $^{1,3}$ F $^{o}$ Terms of Ca I'', Phys. Rev. A48 (1993) 3606-3610.
D. Sundholm, J. Olsen, ''Response to ''Comment on 'The Exactness of the Extended Koopmans' Theorem: A Numerical Study' '' '', J. Chem. Phys. 99 (1993) 6222-6223.
D. Sundholm, J. Olsen, ''Finite Element Multiconfiguration Hartree-Fock Calculations of the Atomic Quadrupole Moments of Excited States of Be, Al, In, Ne, Ar, Kr, and Xe'', Phys. Rev. A47 (1993) 2672-2679.
D. Sundholm, J. Olsen, ''Finite Element Multiconfiguration Hartree-Fock Determination of the Nuclear Quadrupole Moments of Chlorine, Potassium, and Calcium Isotopes'', J. Chem. Phys. 98 (1993) 7152-7158.
D. Sundholm, J. Olsen, ''The Exactness of the Extended Koopmans' Theorem: A Numerical Study'', J. Chem. Phys. 98 (1993) 3999-4002.
D. Sundholm, J. Olsen, ''Finite Element Multiconfiguration Hartree-Fock Determination of the Atomic Quadrupole Moment of Ca(3d4s; $^{1}$ D)'', Chem. Phys. Letters 198 (1992) 526-530.
D. Sundholm, J. Olsen, ''Atomic Determination of the $^{23}$ Na, $^{25}$ Mg, and $^{27}$ Al Nuclear Quadrupole Moments: How Accurate are the Muonic Values?'', Phys. Rev. Letters 68 (1992) 927-930.
D. Sundholm, J. Olsen, S.A. Alexander, ''Finite-Element MCHF Calculations on the Excitation Energies and the Ionization Potential of Oxygen'', J. Chem. Phys. 96 (1992) 5229-5232.
D. Sundholm, J. Olsen, ''Finite-Element Multiconfiguration Hartree-Fock Calculations on Carbon, Oxygen and Neon: The Nuclear Quadrupole Moments of $^{11}$ C, $^{17}$ O, and $^{21}$ Ne'', J. Phys. Chem. 96 (1992) 627-630.
D. Sundholm, J. Olsen, ''Finite Element MCHF Calculations on Excitation Energies and the Ionization Potential of Carbon'', Chem. Phys. Letters 182 (1991) 497-502.
D. Sundholm, J. Olsen, ''Finite Element MCHF Calculations on Mg(3s3p; $^{3}$ P $^{o}$ ): the Nuclear Quadrupole Moment of $^{25}$ Mg'', Nucl. Phys. A534 (1991) 360-366.
D. Sundholm, J. Olsen, ''Large MCHF Calculations on the Hyperfine Structure of B( $^{2}$ P) and the Nuclear Quadrupole Moments of $^{10}$ B and $^{11}$ B'', J. Chem. Phys. 94 (1991) 5051-5055.
D. Sundholm, J. Olsen, ''Large MCHF Calculations on the Hyperfine Structure of Be( $^{3}$ P $^{o}$ ) and the Nuclear Quadrupole Moment of $^{9}$ Be'', Chem. Phys. Letters 177 (1991) 91-97.
A.M. Mårtensson-Pendrill, S.A. Alexander, L. Adamowicz, N. Oliphant, J. Olsen, P. Öster, H.M. Quiney, S. Salomonsson, D. Sundholm, ''Beryllium Atom Reinvestigated: A Comparison between Theory and Experiment'', Phys. Rev. A43 (1991) 3355-3364.
D. Sundholm, J. Olsen, ''Large MCHF Calculations on the Electron Affinity of Boron'', Chem. Phys. Letters 171 (1990) 53-57.
D. Sundholm, J. Olsen, ''The Nuclear Quadrupole Moment of $^{33}$ S and $^{35}$ S'', Phys. Rev. A42 (1990) 1160-1164.
D. Sundholm, J. Olsen, ''Large MCHF Calculations on the Hyperfine Structure of Li( $^{2}$ S) and Li( $^{2}$ P)'', Phys. Rev. A42 (1990) 2614-2621.
D. Sundholm, ''Two-Dimensional Fully Numerical Solution of Molecular Dirac Equations: Dirac-Slater Calculations on LiH, Li $_{2}$ , BH, and CH $^{+}$ '', Chem. Phys. Letters 149 (1988) 251-256.
D. Sundholm, ''A Block Preconditioned Conjugate Gradient Method for Solving High-order Finite Element Matrix Equations'', Computer Phys. Commun. 49 (1988) 409-415.
G.H.F. Diercksen, A.J. Sadlej, D. Sundholm, P. Pyykkö, ''Towards an Accurate Determination of the Nuclear Quadrupole Moment of Li from Molecular Data: LiF'', Chem. Phys. Letters 143 (1988) 163-168.
P. Pyykkö, D. Sundholm, L. Laaksonen, ''Two-Dimensional Fully Numerical Molecular Calculations. XI. Hartree-Fock Results for BeH $^{+}$ , LiHe $^{+}$ , CH $^{+}$ , NeH $^{+}$ , C $_{2}$ , BeO, LiF, NaH, MgH $^{+}$ , HeNe, LiNa, and F $_{2}$ '', Mol. Phys. 60 (1987) 597-604.
D. Sundholm, P. Pyykkö, L. Laaksonen, ''Two-Dimensional Fully Numerical Solutions of Second-order Dirac Equations for Diatomic Molecules, Part 3'', Physica Scripta 36 (1987) 400-402.
L. Laaksonen, P. Pyykkö, D. Sundholm, ''Fully Numerical Hartree-Fock Methods for Molecules'', Comp. Phys. Reports 4 (1986) 313-344.
D. Sundholm, P. Pyykkö, L. Laaksonen, A.J. Sadlej, ''Nuclear Quadrupole Moment of Nitrogen from Combined Fully Numerical and Discrete Basis Set Calculations on NO $^{+}$ and N $_{2}$ '', Chem. Phys. 101 (1986) 219-225.
D. Sundholm, P. Pyykkö, L. Laaksonen, ''Two-Dimensional Fully Numerical Molecular Calculations. X. Hartree-Fock Results for He $_{2}$ , Li $_{2}$ , Be $_{2}$ , HF, OH $^{-}$ , N $_{2}$ , CO, BF, NO $^{+}$ , and CN $^{-}$ '', Mol. Phys. 56 (1985) 1411-1418.
E.J. Baerends, P. Vernooijs, A. Rozendaal, P.M. Boerrigter, M. Krijn, D. Feil, D. Sund- holm, ''Basis Set Effects on the Electron Density and Spectroscopic Properties of CO'', J. Mol. Struct. THEOCHEM 133 (1985) 147-159.
D. Sundholm, P. Pyykkö, L. Laaksonen, ''Two-Dimensional Fully Numerical Molecular Calculations. VIII. Electric Field Gradients of Diatomic Hydrides LiH - ClH at the HFS level'', Mol. Phys. 55 (1985) 627-635.
D. Sundholm, P. Pyykkö, L. Laaksonen, ''Fully Numerical HFS Calculations on Cr $_{2}$ : Basis Set Truncation Error on the Bond Length and Interaction of the Semicore Orbitals'', Finn. Chem. Letters 1985 (1985) 51-55.
L. Laaksonen, D. Sundholm, P. Pyykkö, ''Two-Dimensional Fully Numerical Molecular Calculations. IV. Hartree-Fock-Slater Results on Second-Row Diatomic Molecules'', Int. J. Quantum Chem. 27 (1985) 601-612.
D. Sundholm, P. Pyykkö, L. Laaksonen, A.J. Sadlej, ''Nuclear Quadrupole Moment of Lithium from Combined Fully Numerical and Discrete Basis Set Calculations on LiH'', Chem. Phys. Letters 112 (1984) 1-9.
L. Laaksonen, D. Sundholm, P. Pyykkö, ''Two-Dimensional Fully Numerical MCSCF Calculations on H $_{2}$ and LiH: The Dipole Moment of LiH'', Chem. Phys. Letters 105 (1984) 573-575.
L. Laaksonen, P. Pyykkö, D. Sundholm, ''Two-Dimensional Fully Numerical Solutions of Molecular Hartree-Fock Equations: LiH and BH'', Chem. Phys. Letters 96 (1983) 1-3.
L. Laaksonen, P. Pyykkö, D. Sundholm, ''Two-Dimensional Fully Numerical Solutions of Molecular Schrödinger Equations. II. Solutions of the Poisson Equation and Results for Singlet States of H $_{2}$ and HeH $^{+}$ '', Int. J. Quantum Chem. 23 (1983) 319-323.
L. Laaksonen, P. Pyykkö, D. Sundholm, ''Two-Dimensional Fully Numerical Solutions of Molecular Schrödinger Equations. I. One-Electron Molecules'', Int. J. Quantum Chem. 23 (1983) 309-317.

In conference books

K.O.E. Henriksson, K. Nordlund, K. Keinonen, D.Sundholm, M. Patzschke, ''Simulations of the Initial Stages of Blistering in Helium Implanted Tungsten'', Physica Scripta T108 (2004) 95-98.
M. Braskén, M. Lindberg, D. Sundholm, J. Olsen, ''Electron-Hole Correlation Effects in Strain-Induced Quantum Dots'', Conference Proceedings Vol. 71 ''Atoms, Molecules and Quantum Dots in Laser Fields: Fundamental Processes'', Pisa 2000, Edited by N. Bloembergen, N. Rahman, and A. Rizzo, Societa' Italiana di Fisica, Bologna, 2001, pp 315-324.
D. Sundholm, J. Olsen, ''A Comparison Between Finite-Difference, Finite-Element, and Algebraic Multiconfiguration Hartree-Fock Approaches for Atomic and Molecular Calculations'', Proc. 13th IMACS World Congress on Computation and Applied Mathematics, Dublin 1991, Edited by R. Vichnevetsky and J.J.H. Miller, Criterion Press, Dublin (1991), pp 861-862.
P. Pyykkö, D. Sundholm, L. Laaksonen, J. Olsen, ''Two Fully Numerical Methods in Quantum Chemistry'', in ''The CP90 Europhysics Conference on Computational Physics'', Edited by A. Tenner, World Scientific, Singapore (1991), pp. 455-457.
D. Sundholm, J. Olsen, P.Å. Malmqvist, B.O. Roos, ''Numerical MCSCF in One and Two Dimensions'', in ''Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules'', Proc. NATO Advanced Research Workshop, Versailles 1988, Edited by M. Defranceschi and J. Delhalle. Dordrecht: Reidel, (1989), pp. 329-334.

Internal reports, theses and extended abstracts

In S. K. Ritter, ''Deciphering Metal Aromaticity'', Chem. Eng. News 81 (2003) 23-26, contribution to the discussion by D. Sundholm.
M. Johansson, D. Sundholm, ''On the electronic structure of haem'', CSC Report on Scientific Computing 2001-2003, Eds. S. Kotila, J. Haataja, P. L. Forsström, J. Ignatius, L. Jukka, M. M. Laine, N. Runeberg, P. Råback, V. Savolainen, (2003) 85-88.
D. Sundholm, ''VIBROT a Program Package for Solving the Ro-vibational Averaging Problem for Diatomic Molecules'', GNU General Public License, available at
http://www.chem.helsinki.fi/ $\sim$ sundholm/software/GPL/.
L. Laaksonen, D. Sundholm, P. Pyykkö, ''Fully Numerical Hartree-Fock Methods for Molecules'', in ''Scientific Computing in Finland'', Eds. K. Kankaala and R. Nieminen, Research Report R1/89, Centre for Scientific Computing, (1989), pp. 183-213.
D. Sundholm, ''Applications of Fully Numerical Two-Dimensional Self-Consistent Methods on Diatomic Molecules'', Doctor of Philosophy Thesis, Department of Chemistry, University of Helsinki, Finland (1985), 54+81 pages.
M. Hotokka, D. Sundholm, ''Ab Initio Potential Energy Curves for the CH $_{3}$ F $^{-}$ and CH $_{3}$ Cl $^{-}$ Anions'', Finn. Chem. Letters 1985 (1985) 165-165. (abstract)
D. Sundholm,''Tvådimensionella Numeriska Lösningar till Molekylära Hartree-Fock och Hartree-Fock-Slater Ekvationer'', Licentiate of Technology Thesis, Department of Physical Chemistry, Åbo Akademi, Finland, (1983) 27+27 pages.
K. Kinnari, L.E. Lindfors, D. Sundholm, ''Mechanism and Kinetics of Carbon Monoxide Oxidation over Nickel Oxide'', Meddelanden från Institutionen för Teknisk Kemi, Åbo Akademi, 1982, 1-21.
D. Sundholm, ''Undersökning av ett Katalytiskt System: Oxidation av Kolmonoxid över Nickeloxid Katalysatorer'', Master of Science (Engineering) Thesis, Department of Chemical Engineering, Åbo Akademi, 1981, 73+34 pages.

Computer programs

''A direct configuration interaction program for calculations on bosonic systems'' by D. Sundholm and T. Vänskä.
''An ab initio program for calculation of the electron-hole interactions in semiconductor quantum dots'' by M. Braskén, S. Corni, M. Lindberg, D. Sundholm, J. Olsen .
''A finite-element program for solving the Dirac equation and quasi-relativistic equations for one-electron atoms'' by D. Sundholm.
''A finite-element program for calculation of rovibrational levels for diatomic molecules'' by D. Sundholm.
''A finite-element program for calculation of the electronic structure for atoms'' by J. Olsen, D. Sundholm
''A finite-difference density-functional-theory program for diatomic molecules'' by T. Grabo, L. Laaksonen, D. Sundholm, P. Pyykkö including modifications by Grabo and Sundholm.
''A finite-element program for solving the Poisson equation in two dimensions'' by D. Sundholm.
''A finite-element program for calculation of the electronic structure for diatomic molecules'' by D. Sundholm, J. Olsen, P.-Å. Malmqvist.
''A finite-difference Hartree-Fock program for diatomic molecules'' by J. Kobus, L. Laaksonen, D. Sundholm, P. Pyykkö.

Other publications

D. Sundholm, M. Heinrichs, ''Meikovandringen'', Best 1 (2003) 5.
D. Sundholm ''TekNatur 2002'', Kirkkonummen Sanomat, 1.12 (2002) 18.
H. Konschin, N. Runeberg, D. Sundholm, J. Vaara, ''Tarkkoja työkaluja monitieteelliseen tutkimukseen. Kansainvälinen kvanttikemian konferenssi Kuusamossa'', Kemia-Kemi 29 (2002) 52.
D. Sundholm ''En kommentar till Miten mitata luovuutta?'', Yliopisto (Acta Universitatis Helsingiensis) 19 (1998) 31-32.
D.Sundholm, ''Nakanishi, K., Berova N., and Woody, R.W., Circular Dichroism: Principles and Applications, VCH Publishers Inc. New York 1994. 570 s. ISBN 1-56081-618-X." Kemia-Kemi 23 (1996) 507.
D. Sundholm, ''Kahn, O., Molecular Magnetism, VCH Publishers Inc., New York 1993. 380 s. ISBN 1-56081-566-3." Kemia-Kemi 23 (1996) 387.
D. Sundholm, ''Programvara för Molekylmodellering'', Meddelanden från Tekniska Läroverket i Helsingfors, Serie B: 1 (1991) 54-63.
D. Sundholm, P. Pyykkö, ''Very Accurate Atomic Structure Calculations'', CSC/News, 3 (1991) 1.
M. Ekholm, H. Konschin, P. Pyykkö, D. Sundholm, ''7th International Congress on Quantum Chemistry'', Kemia-Kemi 18 (1991) 848-849.
H. Konschin, D. Sundholm, ''Kvantkemi, Kvantumbiologi och Kvantumfarmakologi, 31st Sanibel Symposia'', Kemia-Kemi 18 (1991) 559-560.
D. Sundholm, ''Bader R.F.W., Atoms in Molecules, Oxford University Press, Avon GB 1990. 438 s. ISBN 0-19-855168-1'', Kemia-Kemi 18 (1991) 6.
D. Sundholm, ''8th Seminar on Computational Methods in Quantum Chemistry'', Kemia-Kemi 17 (1990) 871.
D. Sundholm, ''10th Canadian Symposium on Theoretical Chemistry'', Kemia-Kemi 16 (1989) 1170.
D. Sundholm, ''Sanibel Symposia 1984'', Kemia-Kemi 11 (1984) 416.

Dage Sundholm 2005-08-16