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51

A theoretical study of the cationic dimerization and polymerization of isobutene

Xi-Cheng Dong, Nessima Salhi-Benachenhou, Sten Lunell

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 1.11 MB

english, 1997

52

Manifestation of the paramagnetic splitting of physisorbed O2 in core and valence spectroscopies

Olof Karis, Bo Hernnäs, Carla Puglia, Anders Nilsson, Nils Mårtensson, David Edvardsson, Sten Lunell

Journal:

Surface Science

Year:

1996

Language:

english

File:

PDF, 579 KB

english, 1996

53

Theoretical investigation of the ethene-ethene radical cation addition reaction

Alvarez-Idaboy, J. Raul, Eriksson, Leif A., Faengstroem, Torbjoern, Lunell, Sten

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 512 KB

english, 1993

54

Theoretical study of the chemisorption of H2 on boron cluster surfaces

Besnik Sykja, Sten Lunell

Journal:

Surface Science

Year:

1984

Language:

english

File:

PDF, 662 KB

english, 1984

55

Spacer and Anchor Effects on the Electronic Coupling in Ruthenium-bis-Terpyridine Dye-Sensitized TiO 2 Nanocrystals Studied by DFT

Lundqvist, Maria J., Nilsing, Mattias, Lunell, Sten, Åkermark, Björn, Persson, Petter

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 386 KB

english, 2006

56

Dynamical Simulation of Photoinduced Electron Transfer Reactions in Dye−Semiconductor Systems with Different Anchor Groups

Li, Jingrui, Nilsing, Mattias, Kondov, Ivan, Wang, Haobin, Persson, Petter, Lunell, Sten, Thoss, Michael

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 402 KB

english, 2008

57

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, Lunell, Sten

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 303 KB

english, 2004

58

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

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 943 KB

english, 2007

59

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

Shiotani, Masaru, Persson, Petter, Lunell, Sten, Lund, Anders, Williams, Ffrancon

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 649 KB

english, 2006

60

Classification of Spin-Orbit Coupling Effects in Organic Chemical Reactions*

Minaev, Boris F., Lunell, Sten

Journal:

Zeitschrift für Physikalische Chemie

Year:

1993

Language:

english

File:

PDF, 2.79 MB

english, 1993

61

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

Journal:

Organic Letters

Year:

2003

Language:

english

File:

PDF, 67 KB

english, 2003

62

The reaction between aluminium and dimethyl ether Comparative study of density functional theory and EPR results

Fängström, Torbjörn, Kirrander, Adam, Eriksson, Leif A., Lunell, Sten

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1998

Language:

english

File:

PDF, 251 KB

english, 1998

63

Theoretical study of deuterated ethane radical cations

Eriksson, Leif A., Lunell, Sten

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 650 KB

english, 1993

64

Dye-Sensitization of the TiO 2 Rutile (110) Surface by Perylene Dyes: Quantum-Chemical Periodic B3LYP Computations

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

Journal:

The Journal of Physical Chemistry C

Year:

2007

Language:

english

File:

PDF, 722 KB

english, 2007

65

Theoretical Investigation of the Reaction between Aluminum and Propene. Comparison between Calculated and Experimental ESR Results

Fängström, Torbjörn, Eriksson, Leif A., Lunell, Sten

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 305 KB

english, 1997

66

Theoretical Study of the Insertion Reactions of Aluminum with H 2 O, NH 3 , HCl, and Cl 2

Fängström, Torbjörn, Lunell, Sten, Kasai, Paul H., Eriksson, Leif A.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 178 KB

english, 1998

67

Deuterium Isotope Effects on Rotation of Methyl Hydrogens. A Study of the Dimethyl Ether Radical Cation by ESR Spectroscopy and ab Initio and Density Functional Theory

Shiotani, Masaru, Isamoto, Nobuyuki, Hayashi, Michiro, Fängström, Torbjörn, Lunell, Sten

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 142 KB

english, 2000

68

Computational Study of the Lowest Triplet State of Ruthenium Polypyridyl Complexes Used in Artificial Photosynthesis

Borg, O. Anders, Godinho, Sofia S. M. C., Lundqvist, Maria J., Lunell, Sten, Persson, Petter

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 545 KB

english, 2008

69

Ab initio study of vibrationally preferred deuteration sites in the cyclopropane-d2 radical cation

Eriksson, Leif A., Lunell, Sten

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 548 KB

english, 1992

70

Li and Na Diffusion in TiO 2 from Quantum Chemical Theory versus Electrochemical Experiment

Lunell, Sten, Stashans, Arvids, Ojamäe, Lars, Lindström, Henrik, Hagfeldt, Anders

Journal:

Journal of the American Chemical Society

Year:

1997

Language:

english

File:

PDF, 405 KB

english, 1997

71

Multireference calculations of the phosphorescence and photodissociation of chlorobenzene

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

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 534 KB

english, 2004

72

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

Liu, Ya-Jun, Lunell, Sten

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 575 KB

english, 2005

73

Theoretical study of the photodissociation of low lying excited states of hydrogen peroxide

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

Journal:

Molecular Physics

Year:

2004

Language:

english

File:

PDF, 202 KB

english, 2004

74

Density Functional Theory Study of NO Adsorbed in A-Zeolite

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

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 90 KB

english, 2005

75

Electronic structure calculations of hydrocarbon radical cations: a density functional study

Eriksson, Leif A., Lunell, Sten, Boyd, Russell J.

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 619 KB

english, 1993

76

Triarylamine on Nanocrystalline TiO 2 Studied in Its Reduced and Oxidized State by Photoelectron Spectroscopy

Westermark, Karin, Tingry, Sophie, Persson, Petter, Rensmo, Håkan, Lunell, Sten, Hagfeldt, Anders, Siegbahn, Hans

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 110 KB

english, 2001

77

S H 2 Reaction vs Hydrogen Abstraction/Expulsion in Methyl Radical−Methylsilane Reactions: Effects of Prereactive Complex Formation

Norberg, Daniel, Shiotani, Masaru, Lunell, Sten

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 540 KB

english, 2008

78

Theoretical Study of the Fast Photodissociation Channels of the Monohalobenzenes

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

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 151 KB

english, 2004

79

The Smallest Possible Nanocrystals of Semiionic Oxides

Persson, Petter, Gebhardt, J. Christof M., Lunell, Sten

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 81 KB

english, 2003

80

Effects of ionization in linear alkenes: a study of the radical cations of 1- and 2-pentene

Eriksson, Leif A., Sjoeqvist, Lars, Lunell, Sten, Shiotani, Masaru, Usui, Masaku, Lund, Anders

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 641 KB

english, 1993

81

Photochemistry of Bromofluorobenzenes

Borg, O. Anders, Liu, Ya-Jun, Persson, Petter, Lunell, Sten, Karlsson, Daniel, Kadi, Malin, Davidsson, Jan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 525 KB

english, 2006

82

Equilibrium geometries and hyperfine interactions in propane and cyclopropane cations

Lunell, Sten, Huang, Ming Bao, Lund, Anders

Journal:

Faraday Discussions of the Chemical Society

Year:

1984

Language:

english

File:

PDF, 875 KB

english, 1984

83

Static and dynamic structures of halogenated dimethyl ether radical cations: An EPR and MO study

Itagaki, Yoshiteru, Wang, Peng, Isamoto, Nobuyuki, Shiotani, Masaru, Hasegawa, Akinori, Jansson, Magnus, Lunell, Sten

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 560 KB

english, 2002

84

Theoretical confirmation of the e.s.r. spectrum of the ethane cation

Lunell, Sten, Huang, Ming-Bao

Journal:

Journal of the Chemical Society Chemical Communications

Year:

1989

Language:

english

File:

PDF, 279 KB

english, 1989

85

Theoretical study of the hex-3-ene radical cation

Eriksson, Leif A., Lunell, Sten

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1990

Language:

english

File:

PDF, 686 KB

english, 1990

86

Structure of the azetidine radical cation and the neutral azetidin-1-yl radical. An ab initio and electron paramagnetic resonance study

Sj�qvist, Lars, Lund, Anders, Eriksson, Leif A., Lunell, Sten, Shiotani, Masuru

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1991

Language:

english

File:

PDF, 683 KB

english, 1991

87

States of Lithium

Journal:

Physical Review A

Year:

1973

Language:

english

File:

PDF, 1.23 MB

english, 1973

88

Spin Degeneracy and the Stability of Hartree–Fock States

Journal:

The Journal of Chemical Physics

Year:

1969

Language:

english

File:

PDF, 691 KB

english, 1969

89

Structure and dynamics of the silacyclobutane radical cation, studied by ab initio and density functional theory and electron spin resonance spectroscopy

Fängström, Torbjörn, Lunell, Sten, Engels, Bernd, Eriksson, Leif A., Shiotani, Masaru, Komaguchi, Kenji

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 462 KB

english, 1997

90

Spin-Projected Hartree-Fock Calculations on the He-Like Ions Using General Spin Orbitals

Journal:

Physical Review A

Year:

1970

Language:

english

File:

PDF, 502 KB

english, 1970

91

Magnetic Hyperfine Structure of Lithium, Using an Approximate Projected Hartree-Fock Method

Journal:

Physical Review (Series I)

Year:

1968

Language:

english

File:

PDF, 1.60 MB

english, 1968

92

The C1s shakeup spectra of Buckminsterfullerene, acenaphthylene, and naphthalene, studied by high resolution x-ray photoelectron spectroscopy and quantum mechanical calculations

Enkvist, Christer, Lunell, Sten, Sjögren, Bo, Brühwiler, Paul A., Svensson, Svante

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 445 KB

english, 1995

93

Valence and core-shakeup photoelectron spectra of solid polyacetylene and related free model molecules

Keane, M. P., Naves de Brito, A., Correia, N., Svensson, S., Karlsson, L., Wannberg, B., Gelius, U., Lunell, Sten, Salaneck, W. R., Lögdlund, M., Swanson, D. B., MacDiarmid, A. G.

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 416 KB

english, 1992

94

Photodissociation of bromobenzene, dibromobenzene, and 1,3,5-tribromobenzene

Liu, Ya-Jun, Persson, Petter, Karlsson, Hans O., Lunell, Sten, Kadi, Malin, Karlsson, Daniel, Davidsson, Jan

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 361 KB

english, 2004

95

Spin Degeneracy in the AMO Method. Excited States of the Benzene Molecule

Journal:

The Journal of Chemical Physics

Year:

1968

Language:

english

File:

PDF, 546 KB

english, 1968

96

Accurate configuration interaction calculations of the hyperfine interactions in the benzene cation

Huang, Ming-Bao, Lunell, Sten

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 453 KB

english, 1990

97

N 1s x-ray absorption study of the bonding interaction of bi-isonicotinic acid adsorbed on rutile TiO[sub 2](110)

Persson, Petter, Lunell, Sten, Brühwiler, Paul A., Schnadt, Joachim, Södergren, Sven, O’Shea, James N., Karis, Olof, Siegbahn, Hans, Mårtensson, Nils, Bässler, Margit, Patthey, Luc

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 434 KB

english, 2000

98

Study of the Hydrogen Bonding in the Adenine—Thymine, Adenine—Cytosine, and Guanine—Thymine Base Pairs

Journal:

The Journal of Chemical Physics

Year:

1967

Language:

english

File:

PDF, 561 KB

english, 1967

99

Electron density and intermolecular interactions in NaHC2O4 ⋅ H2O

Journal:

The Journal of Chemical Physics

Year:

1984

Language:

english

File:

PDF, 911 KB

english, 1984

100

Calculation of potential energy curves for Rb 2 including relativistic effects

EDVARDSSON, DAVID, LUNELL, STEN, MARIAN, CHRISTEL M.

Journal:

Molecular Physics

Year:

2003

Language:

english

File:

PDF, 769 KB

english, 2003