Sten Lunell

A Computational Study on the Lowest Triplet State of Ruthenium Polypyridyl Complexes used in Artificial Photosynthesis

Borg, O. Anders; Godinho, Sofia; Lundqvist, Maria; Lunell, Sten et al.

Part of Journal of Physical Chemistry A, p. 4470-4476, 2008

DOI for A Computational Study on the Lowest Triplet State of Ruthenium Polypyridyl Complexes used in Artificial Photosynthesis

Experimental and theoretical study of the photodissociation of bromo-3-fluorobenzene

Karlsson, Daniel; Borg, Anders; Lunell, Sten; Davidsson, Jan et al.

Part of Journal of Chemical Physics, 2008

DOI for Experimental and theoretical study of the photodissociation of bromo-3-fluorobenzene

Dynamical simulation of photoinduced electron transfer reactions in dye-semiconductor systems with different anchor groups

Li, Jingrui; Nilsing, Mattias; Kondov, Ivan; Wang, Haobin et al.

Part of The Journal of Physical Chemistry C, p. 12326-12333, 2008

DOI for Dynamical simulation of photoinduced electron transfer reactions in dye-semiconductor systems with different anchor groups

Predissociation of Chlorobenzene, beyond the pseudo-diatomic model

Borg, O. Anders; Karlsson, Daniel; Isomäki-Krondahl, Magnus; Davidsson, Jan et al.

Part of Chemical Physics Letters, p. 123-126, 2008

DOI for Predissociation of Chlorobenzene, beyond the pseudo-diatomic model

SH2 reaction vs. hydrogen abstraction/expulsion in methyl radical-methylsilane reactions: Effects of prereactive complex formation

Norberg, Daniel; Shiotani, Masaru; Lunell, Sten

Part of Journal of Physical Chemistry A, p. 1330-1338, 2008

DOI for SH2 reaction vs. hydrogen abstraction/expulsion in methyl radical-methylsilane reactions: Effects of prereactive complex formation

Structures of the hexafluorocyclopropane, octafluorocyclobutane, and decafluorocyclopentane radical anions probed by experimental and computational studies of anisotropic electron spin resonance (ESR) spectra

Shiotani, Masaru; Lund, Anders; Lunell, Sten; Williams, Ffrancon

Part of Journal of Physical Chemistry A, p. 321-338, 2007

DOI for Structures of the hexafluorocyclopropane, octafluorocyclobutane, and decafluorocyclopentane radical anions probed by experimental and computational studies of anisotropic electron spin resonance (ESR) spectra

Spacer and anchor effects on the electronic coupling in Ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT

Lundqvist, Maria J.; Nilsing, Mattias; Lunell, Sten; Åkermark, Björn et al.

Part of Journal of Physical Chemistry B, p. 20513-20525, 2006

DOI for Spacer and anchor effects on the electronic coupling in Ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT

ESR and theoretical studies of trimer radical cations of coronene

Komaguchi, Kenji; Nomura, K.; Shiotani, Masaru; Lund, Anders et al.

Part of Spectrochimica Acta A, p. 76, 2006

Photochemistry of bromofluorobenzenes.

Borg, O Anders; Liu, Ya-Jun; Persson, Petter; Lunell, Sten et al.

Part of J Phys Chem A Mol Spectrosc Kinet Environ Gen Theory, p. 7045-56, 2006

Structures of Tetrafluorocyclopropene, Hexafluorocyclobutene, Octafluorocyclopentene and Related Perfluoroalkene Radical Anions Revealed by ESR Spectroscopic and Computational Studies

Shiotani, Masaru; Persson, Petter; Lunell, Sten; Lund, Anders et al.

Part of Journal of Physical Chemistry A, p. 6307, 2006

Direct ESR evidence for SH2 type reaction of methyl radical with methylsilane and methylgermane in a low temperature solid: A deuterium labeling study

Komaguchi, Kenji; Norberg, Daniel; Nakazawa, Naoko; Shiotani, Masaru et al.

Part of Chemical Physics Letters, p. 1-5, 2005

DOI for Direct ESR evidence for SH2 type reaction of methyl radical with methylsilane and methylgermane in a low temperature solid: A deuterium labeling study

Multireference calculations of the fluorescence, phosphorescence and photodissociation of p-chlorotoluene

Liu, Ya-Jun; Lunell, Sten

Part of Physical Chemistry Chemical Physics, p. 3938-3942, 2005

Density functional theory study of NO adsorbed in A-zeolite

Liu, Ya-Jun; Lund, Anders; Persson, Petter; Lunell, Sten

Part of Journal of Physical Chemistry B, p. 7948-7951, 2005

Phosphonic acid adsorption at the TiO2 anatase (101) surface investigated by periodic hybrid HF-DFT computations

Nilsing, Mattias; Lunell, Sten; Persson, Petter; Ojamäe, Lars

Part of Surface Science, p. 49-60, 2005

Direct ESR evidence for SH2 type reaction of methyl radical with methylsilane and methylgermane in a low temperature solid: A deuterium labeling study

Komaguchi, Kenji; Norberg, Daniel; Nakazawa, Naoko; Shiotani, Masaru et al.

Part of Chemical Physics Letters, p. 1-5, 2005

DOI for Direct ESR evidence for SH2 type reaction of methyl radical with methylsilane and methylgermane in a low temperature solid: A deuterium labeling study

Isotope effect on the J-T distortion of partially deuteriated benzene cation radicals: an experimental EPR and theoretical DFT study

Toriyama, Kazumi; Okazaki, Masaharu; Jansson, Magnus; Lund, Anders et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 1658-1665, 2004

DOI for Isotope effect on the J-T distortion of partially deuteriated benzene cation radicals: an experimental EPR and theoretical DFT study

Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene

Liu, Ya-Jun; Persson, Petter; Lunell, Sten

Part of Journal of Chemical Physics, 2004

DOI for Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene

Theoretical Study of the Fast Photodissociation Channels of the Monohalobenzenes

Liu, Ya-Jun; Persson, Petter; Lunell, Sten

Part of Journal of Physical Chemistry A, 2004

DOI for Theoretical Study of the Fast Photodissociation Channels of the Monohalobenzenes

Bicyclopropylidene radical cation: A rehybridization ring opening to tetramethyleneethane

Norberg, Daniel; Larsson, Per-Erik; Dong, Xi-Cheng; Salhi-Benachenhou, Nessima et al.

Part of International Journal of Quantum Chemistry, p. 473-483, 2004

DOI for Bicyclopropylidene radical cation: A rehybridization ring opening to tetramethyleneethane

Quadricyclane Radical Cation Rearrangements: A Computational Study of the Transformations to 1,3,5-Cycloheptatriene and Norbornadiene

Larsson, Per-Erik; Salhi-Benachenhou, Nessima; Lunell, Sten

Part of Chemistry - A European Journal, p. 681-688, 2004

DOI for Quadricyclane Radical Cation Rearrangements: A Computational Study of the Transformations to 1,3,5-Cycloheptatriene and Norbornadiene

Proton insertion in polycrystalline WO3 studied with electron spectroscopy and semi-empirical calculations

Henningsson, Anders; Stashans, A.; Sandell, Anders; Rensmo, Håkan et al.

Part of Advances in Quantum Chemistry, p. 23-36, 2004

DOI for Proton insertion in polycrystalline WO3 studied with electron spectroscopy and semi-empirical calculations

Theoretical Study of the Photodissociation of Low Lying Excited States of Hydrogen Peroxide

Liu, Ya-Jun; Persson, Petter; Lunell, Sten

Part of Molecular Physics, 2004

Bicyclo[2.2.1]hepta-2-ene-5-yl-7-ylium Radical Cation: A Theoretical Validation of a Bishomoaromatic Radical Cation Intermediate

Larsson, Per-Erik; Salhi-Benachenhou, Nessima; Lunell, Sten

Part of Organic Letters, p. 1329-1331, 2003

DOI for Bicyclo[2.2.1]hepta-2-ene-5-yl-7-ylium Radical Cation: A Theoretical Validation of a Bishomoaromatic Radical Cation Intermediate

The Smallest Possible Nanocrystals of Semiionic Oxides

Persson, Petter; Gebhart, J. Christof M.; Lunell, Sten

Part of Journal of Physical Chemistry B, p. 3336-3339, 2003

Quadricyclane Radical Cation Isomerization Reactions: A Theoretical Study

Larsson, Per-Erik; Salhi-Benachenhou, Nessima; Dong, Xicheng; Lunell, Sten

Part of International Journal of Quantum Chemistry, p. 1388-1395, 2002

DOI for Quadricyclane Radical Cation Isomerization Reactions: A Theoretical Study

Electron dynamics within Ru-2,2'-bipyridine complexes - an N1s core level excitation study

Westermark, Karin; Rensmo, Håkan; Schnadt, Joachim; Persson, P et al.

Part of Chem.Phys., p. 167, 2002

Experimental evidence for sub-3-fs charge transfer from an aromatic adsorbate to a semiconductor

Schnadt, Joachim; Brühwiler, Paul A.; Patthey, Luc; O'Shea, James N. et al.

Part of Nature, p. 620-623, 2002

Adsorption of Halogen-Containing Methane on Diamond

Larsson, Karin; Lunell, Sten

Part of Diamond and related materials, p. 1138, 1998

Theoretical study of the ethylene radical cation: geometry and hyperfine structure

Salhi-Benachenhou, Nessima; Engels, B; Huang, M B; Lunell, Sten

Part of Chemical Physics, p. 53-61, 1998

Theoretical studies of proton transfer reactions in 1-methylindene

Agback, M; Lunell, S; Hussenius, A; Matsson, O

Part of ACTA CHEMICA SCANDINAVICA, p. 541-548, 1998

Periodic INDO calculations of organic adsorbates on a TiO2 surface

Persson, Petter; Stashans, Arvids; Bergström, Robert; Lunell, Sten

Part of Int. J. Quant. Chem., p. 1055-1066, 1998

Stability of Hydrogen Terminated Diamond (111) Surfaces

Larsson, Karin; Lunell, Sten

Part of Journal of Physical Chemistry, p. 76, 1997

Density functional study of the hexamethyl-(Dewar benzene) radical cation and some related compounds

Salhi-Benachenhou, Nessima; Eriksson, Leif A.; Lunell, Sten

Part of Acta Chemica Scandinavica, p. 636-640, 1997

A theoretical study of the cationic dimerization and polymerization of isobutene

Dong, XC; Salhi-Benachenhou, Nessima; Lunell, Sten

Part of Journal of Molecular Structure, p. 111-124, 1997

DOI for A theoretical study of the cationic dimerization and polymerization of isobutene

Model calculations of matrix effects on the conversion of propene radical cations into allyl radicals in halocarbon matrices

Salhi-Benachenhou, Nessima; Alvarez Idaboy, JR; Lunell, Sten

Part of Acta Chemica Scandinavica, p. 242-248, 1997

Formation of 2-hexene by cationic dimerization of propene: an ab initio and density functional theory study

Salhi-Benachenhou, Nessima; Alvarez Idaboy, JR; Lunell, Sten; Eriksson, LA

Part of Theoretical Chemistry accounts, p. 277-282, 1997

DOI for Formation of 2-hexene by cationic dimerization of propene: an ab initio and density functional theory study

Nearest-Neighbour Influence on Hydrocarbon Adsorption on Diamond (111): Studied by Ab Initio Calculations

Larsson, Karin; Carlsson, Jan-Otto; Lunell, Sten

Part of Physical Review B Condensed Matter, p. 10003, 1995

An Ab Initio Study of the Nucleation of Diamond on the Edges of the Graphitic (111) Plane

Larsson, Karin; Carlsson, Jan-Otto; Lunell, Sten

Part of Journal of Physical Chemistry, p. 5019, 1994

Adsorption of hydrocarbons on a Diamond (111) Surface: An Ab Initio Quantum Mechanical Study

Larsson, Karin; Lunell, Sten; Carlsson, Jan-Otto

Part of Physical Review B Condensed Matter, p. 2666, 1993

Ab Initio Study of Hydrocarbons on Diamond (111)

Larsson, Karin; Lunell, Sten; Carlsson, Jan-Otto

Part of Diamond and related materials, p. 949, 1993

CATION INFLUENCE ON THE STRUCTURE AND ELECTRON-DENSITY OF WATER IN SOME MEN+.H2O COMPLEXES

Hermansson, Kersti; Olovsson, Ivar; Lunell, Sten

Part of THEOR CHIM ACTA, p. 265-276, 1984

DOI for CATION INFLUENCE ON THE STRUCTURE AND ELECTRON-DENSITY OF WATER IN SOME MEN+.H2O COMPLEXES

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