Ab Initio Calculations on Nanosized Molecules

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, "Density Functional Theory Calculations of the Visible Spectrum of Chlorophyll a", Chem. Phys. Letters 302 (1999) 480-484.

J. Jusélius, D. Sundholm "Ab Initio Determination of the Induced Ring Current in Aromatic Molecules", Phys. Chem. Chem. Phys. 1 (1999) 3429-3435.

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 "Density-functional-theory Study of the Electronic Absorption Spectrum of Mg-porphyrin and Mg-etioporphyrin-I", Chem. Phys. Letters 317 (2000) 392-399.

J. Jusélius, D. Sundholm, "The Aromatic Pathways of Porphins, Chlorins and Bacteriochlorins", Phys. Chem. Chem. Phys. 2 (2000) 2145-2151.

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.

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 [Au2-Ag2-R4-L2]n moieties", J. Am. Chem. Soc. 122 (2000) 7287-7293.

J. Jusélius, D. Sundholm, "The Aromatic Character of Magnesium Porphyrins", J. Org. Chem. 65 (2000) 5233-5237.

J. Jusélius, D. Sundholm, "The Aromaticity and Antiaromaticity of Dehydroannulenes", Phys. Chem. Chem. Phys. 3 (2001) 2433-2437.

R.J.F. Berger, M.A. Schmidt, J. Jusélius, D. Sundholm, H. Schmidbaur, "Tetraberyllium-eta4-oxo-hexa(arylcarboxylates), Z. Naturforsch. 56 b (2001) 979-989.

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.P. Johansson, D. Sundholm, G. Gerfen, M. Wikström, ''The Spin Distribution in Low-Spin Iron Porphyrins'', J. Am. Chem. Soc. 124 (2002) 11771-11780.

D. Sundholm ''First Principles Calculations of the Absorption Spectrum of Si$_{29}$H$_{36}$'', Nano Letters 3 (2003) 847-849.

D. Sundholm ''A Density.Functional-Theory Study of Bacteriochlorophyll b'', Phys. Chem. Chem. Phys. 5 (2003) 4265-4271.

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.

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.

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.

D. Sundholm ''Density functional studies of the luminescence of Si$_{29}$H$_{36}$'', Phys. Chem. Chem. Phys 6 (2004) 2044-2047.

M. P. Johansson, J. Jusélius, D. Sundholm, ''Spherecurrents in Buckminsterfullerene'', Angew. Chem. Int. Ed. 44 (2005) 1843-1846; Angew. Chem. 117 (2005) 1877-1880.

M. Patzschke, D. Sundholm, ''Density-Functional-Theory Studies of the Infrared Spectra of Titanium-Carbide Nanocrystals'' J. Phys. Chem. B 109 (2005) 12503-12508.

O. Lehtonen, D. Sundholm, ''Density-functional studies of excited states of silicon nanoclusters'', Phys. Rev. B 72 (2005) 085424 (1-8).

O. Lehtonen, D. Sundholm, ''Coupled-Cluster Studies of the Electronic Excitation Spectra of Silanes'', J. Chem. Phys. 125 (2006) 144314 (1-9).

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, ''Optical Properties of Sila-Adamantane Nanoclusters from Density-Functional Theory'', Phys. Rev. B 74 (2006) 045433(1-11).

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.

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