Sten Lunell

Osvaldo Goscinski (1938–2013)

Brändas, Erkki J.; Lunell, Sten

Ingår i Frontiers in Quantum Methods and Applications in Chemistry and Physics, 2015

• Ladda ner fulltext (pdf) av Osvaldo Goscinski (1938–2013)

Kvantkemi: kemi utan provrör

Lunell, Sten

Ingår i Annales Academiae regiae scientiarum Upsaliensis, s. 111-115, Kungl. Vetenskapssamhället i Uppsala, 2009

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.

Ingår i Journal of Physical Chemistry A, s. 4470-4476, 2008

• DOI för 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.

Ingår i Journal of Chemical Physics, 2008

• DOI för 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.

Ingår i The Journal of Physical Chemistry C, s. 12326-12333, 2008

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

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.

Ingår i Journal of Physical Chemistry A, s. 4470-4476, 2008

• DOI för 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.

Ingår i Journal of Chemical Physics, 2008

• DOI för 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.

Ingår i The Journal of Physical Chemistry C, s. 12326-12333, 2008

• DOI för 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.

Ingår i Chemical Physics Letters, s. 123-126, 2008

• DOI för 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

Ingår i Journal of Physical Chemistry A, s. 1330-1338, 2008

• DOI för 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

Ingår i Journal of Physical Chemistry A, s. 321-338, 2007

• DOI för 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.

Ingår i Journal of Physical Chemistry B, s. 20513-20525, 2006

• DOI för 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.

Ingår i Spectrochimica Acta A, s. 76, 2006

Photochemistry of bromofluorobenzenes.

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

Ingår i J Phys Chem A Mol Spectrosc Kinet Environ Gen Theory, s. 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.

Ingår i Journal of Physical Chemistry A, s. 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.

Ingår i Chemical Physics Letters, s. 1-5, 2005

• DOI för 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

Ingår i Physical Chemistry Chemical Physics, s. 3938-3942, 2005

Density functional theory study of NO adsorbed in A-zeolite

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

Ingår i Journal of Physical Chemistry B, s. 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

Ingår i Surface Science, s. 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.

Ingår i Chemical Physics Letters, s. 1-5, 2005

• DOI för 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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 1658-1665, 2004

• DOI för 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

Ingår i Journal of Chemical Physics, 2004

• DOI för 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

Ingår i Journal of Physical Chemistry A, 2004

• DOI för 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.

Ingår i International Journal of Quantum Chemistry, s. 473-483, 2004

• DOI för 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

Ingår i Chemistry - A European Journal, s. 681-688, 2004

• DOI för 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.

Ingår i Advances in Quantum Chemistry, s. 23-36, 2004

• DOI för 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

Ingår i 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

Ingår i Organic Letters, s. 1329-1331, 2003

• DOI för 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

Ingår i Journal of Physical Chemistry B, s. 3336-3339, 2003

Quadricyclane Radical Cation Isomerization Reactions: A Theoretical Study

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

Ingår i International Journal of Quantum Chemistry, s. 1388-1395, 2002

• DOI för 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.

Ingår i Chem.Phys., s. 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.

Ingår i Nature, s. 620-623, 2002

Adsorption of Halogen-Containing Methane on Diamond

Larsson, Karin; Lunell, Sten

Ingår i Diamond and related materials, s. 1138, 1998

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

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

Ingår i Chemical Physics, s. 53-61, 1998

Theoretical studies of proton transfer reactions in 1-methylindene

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

Ingår i ACTA CHEMICA SCANDINAVICA, s. 541-548, 1998

Periodic INDO calculations of organic adsorbates on a TiO2 surface

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

Ingår i Int. J. Quant. Chem., s. 1055-1066, 1998

Stability of Hydrogen Terminated Diamond (111) Surfaces

Larsson, Karin; Lunell, Sten

Ingår i Journal of Physical Chemistry, s. 76, 1997

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

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

Ingår i Acta Chemica Scandinavica, s. 636-640, 1997

A theoretical study of the cationic dimerization and polymerization of isobutene

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

Ingår i Journal of Molecular Structure, s. 111-124, 1997

• DOI för 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

Ingår i Acta Chemica Scandinavica, s. 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

Ingår i Theoretical Chemistry accounts, s. 277-282, 1997

• DOI för 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

Ingår i Physical Review B Condensed Matter, s. 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

Ingår i Journal of Physical Chemistry, s. 5019, 1994

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

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

Ingår i Physical Review B Condensed Matter, s. 2666, 1993

Ab Initio Study of Hydrocarbons on Diamond (111)

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

Ingår i Diamond and related materials, s. 949, 1993

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

Hermansson, Kersti; Olovsson, Ivar; Lunell, Sten

Ingår i THEOR CHIM ACTA, s. 265-276, 1984

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

Kvantkemi: kemi utan provrör

Lunell, Sten

Ingår i Annales Academiae regiae scientiarum Upsaliensis, s. 111-115, Kungl. Vetenskapssamhället i Uppsala, 2009

Theoretical Calculations of Kinetic Isotope Effects for a Series of Aziridines

Jansson, Carl Magnus; Larsson, Per-Erik; Salhi-Benachenhou, Nessima; Bergson, Göran et al.

Ingår i Fundamental World of Quantum Chemistry, Kluwer Academic Publishers, 2004

Kvantmekanik - filosofi eller ingenjörskonst?

Lunell, Sten

Ingår i Acta Academiæ Regiæ Scientiaum Upsaliensis, s. 295-299, 2001

Osvaldo Goscinski (1938–2013)

Brändas, Erkki J.; Lunell, Sten

Ingår i Frontiers in Quantum Methods and Applications in Chemistry and Physics, 2015

• Ladda ner fulltext (pdf) av Osvaldo Goscinski (1938–2013)

Fourteenth International Conference on Radical Ions, Uppsala, Sweden, July 1-5, 1996 .1. Foreword

Lunell, Sten; Lund, Anders

1997