| Year |
Citation |
Score |
| 2009 |
Laskowski B, Lunell S. Angularly projected hartree‐fock calculation of the hyperfine interaction in Li 22P International Journal of Quantum Chemistry. 9: 175-182. DOI: 10.1002/Qua.560090824 |
0.354 |
|
| 2008 |
Borg OA, Godinho SS, Lundqvist MJ, Lunell S, Persson P. Computational study of the lowest triplet state of ruthenium polypyridyl complexes used in artificial photosynthesis. The Journal of Physical Chemistry. A. 112: 4470-6. PMID 18426189 DOI: 10.1021/Jp8000702 |
0.62 |
|
| 2008 |
Karlsson D, Anders Borg O, Lunell S, Davidsson J, Karlsson HO. Experimental and theoretical study of the photodissociation of bromo-3-fluorobenzene. The Journal of Chemical Physics. 128: 034307. PMID 18205498 DOI: 10.1063/1.2819093 |
0.372 |
|
| 2008 |
Norberg D, Shiotani M, Lunell S. S(H)2 reaction vs hydrogen abstraction/expulsion in methyl radical-methylsilane reactions: effects of prereactive complex formation. The Journal of Physical Chemistry. A. 112: 1330-8. PMID 18198849 DOI: 10.1021/Jp076591Y |
0.305 |
|
| 2008 |
Li J, Nilsing M, Kondov I, Wang H, Persson P, Lunell S, Thoss M. Dynamical Simulation of Photoinduced Electron Transfer Reactions in Dye−Semiconductor Systems with Different Anchor Groups The Journal of Physical Chemistry C. 112: 12326-12333. DOI: 10.1021/Jp7118263 |
0.622 |
|
| 2008 |
Borg OA, Karlsson D, Isomäki-Krondahl M, Davidsson J, Lunell S. Predissociation of Chlorobenzene, beyond the pseudo-diatomic model Chemical Physics Letters. 456: 123-126. DOI: 10.1016/J.Cplett.2008.03.030 |
0.438 |
|
| 2007 |
Nilsing M, Persson P, Lunell S, Ojamäe L. Dye-sensitization of the TiO2 rutile (110) surface by perylene dyes : Quantum-chemical periodic B3LYP computations Journal of Physical Chemistry C. 111: 12116-12123. DOI: 10.1021/Jp072253L |
0.631 |
|
| 2006 |
Lundqvist MJ, Nilsing M, Lunell S, Akermark B, Persson P. Spacer and anchor effects on the electronic coupling in ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT. The Journal of Physical Chemistry. B. 110: 20513-25. PMID 17034238 DOI: 10.1021/Jp064045J |
0.651 |
|
| 2006 |
Borg OA, Liu YJ, Persson P, Lunell S, Karlsson D, Kadi M, Davidsson J. Photochemistry of bromofluorobenzenes. The Journal of Physical Chemistry. A. 110: 7045-56. PMID 16737252 DOI: 10.1021/Jp0600864 |
0.649 |
|
| 2006 |
Shiotani M, Persson P, Lunell S, Lund A, Williams F. Structures of tetrafluorocyclopropene, hexafluorocyclobutene, octafluorocyclopentene and related perfluoroalkene radical anions revealed by electron spin resonance spectroscopic and computational studies. The Journal of Physical Chemistry. A. 110: 6307-23. PMID 16686467 DOI: 10.1021/Jp0602427 |
0.56 |
|
| 2006 |
Komaguchi K, Nomura K, Shiotani M, Lund A, Jansson M, Lunell S. ESR and theoretical studies of trimer radical cations of coronene. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 63: 76-84. PMID 16344243 DOI: 10.1016/J.Saa.2005.04.039 |
0.317 |
|
| 2006 |
Lundqvist MJ, Nilsing M, Persson P, Lunell S. DFT study of bare and dye-sensitized TiO2 clusters and nanocrystals International Journal of Quantum Chemistry. 106: 3214-3234. DOI: 10.1002/Qua.21088 |
0.606 |
|
| 2005 |
Liu YJ, Lunell S. Multireference calculations of the fluorescence, phosphorescence and photodissociation of p-chlorotoluene. Physical Chemistry Chemical Physics : Pccp. 7: 3938-42. PMID 19810322 DOI: 10.1039/B510601J |
0.417 |
|
| 2005 |
Liu YJ, Lund A, Persson P, Lunell S. Density functional theory study of NO adsorbed in A-zeolite. The Journal of Physical Chemistry. B. 109: 7948-51. PMID 16851928 DOI: 10.1021/Jp044198B |
0.618 |
|
| 2005 |
Nilsing M, Lunell S, Persson P, Ojamäe L. Phosphonic acid adsorption at the TiO2 anatase (101) surface investigated by periodic hybrid HF-DFT computations, Surface Science. 582: 49-60. DOI: 10.1016/J.Susc.2005.02.044 |
0.642 |
|
| 2005 |
Komaguchi K, Norberg D, Nakazawa N, Shiotani M, Persson P, Lunell S. Direct ESR evidence for SH2 type reaction of methyl radical with methylsilane and methylgermane in a low temperature solid: A deuterium labeling study Chemical Physics Letters. 410: 1-5. DOI: 10.1016/J.Cplett.2005.04.091 |
0.559 |
|
| 2004 |
Liu YJ, Persson P, Lunell S. Multireference calculations of the phosphorescence and photodissociation of chlorobenzene. The Journal of Chemical Physics. 121: 11000-6. PMID 15634049 DOI: 10.1063/1.1810135 |
0.637 |
|
| 2004 |
Liu YJ, Persson P, Karlsson HO, Lunell S, Kadi M, Karlsson D, Davidsson J. Photodissociation of bromobenzene, dibromobenzene, and 1,3,5-tribromobenzene. The Journal of Chemical Physics. 120: 6502-9. PMID 15267540 DOI: 10.1063/1.1667460 |
0.642 |
|
| 2004 |
Larsson PE, Salhi-Benachenhou N, Lunell S. Quadricyclane radical cation rearrangements: a computational study of the transformations to 1,3,5-cycloheptatriene and norbornadiene. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 681-8. PMID 14767932 DOI: 10.1002/Chem.200305067 |
0.353 |
|
| 2004 |
Toriyama K, Okazaki M, Jansson M, Lund A, Lunell S. Isotope effect on the J–T distortion of partially deuteriated benzene cation radicals: an experimental EPR and theoretical DFT study Physical Chemistry Chemical Physics. 6: 1658-1665. DOI: 10.1039/B315835G |
0.417 |
|
| 2004 |
Liu Y, Persson P, Lunell S. Theoretical Study of the Fast Photodissociation Channels of the Monohalobenzenes The Journal of Physical Chemistry A. 108: 2339-2345. DOI: 10.1021/Jp0379648 |
0.619 |
|
| 2004 |
Henningsson A, Stashans A, Sandell A, Rensmo H, Södergren S, Lindström H, Vayssieres L, Hagfeldt A, Lunell S, Siegbahn H. Proton Insertion in Polycrystalline WO3 Studied with Electron Spectroscopy and Semi-empirical Calculations Advances in Quantum Chemistry. 47: 23-36. DOI: 10.1016/S0065-3276(04)47002-6 |
0.415 |
|
| 2004 |
Norberg D, Larsson P, Dong X, Salhi-Benachenhou N, Lunell S. Bicyclopropylidene radical cation: A rehybridization ring opening to tetramethyleneethane International Journal of Quantum Chemistry. 98: 473-483. DOI: 10.1002/Qua.20082 |
0.433 |
|
| 2003 |
Larsson PE, Salhi-Benachenhou N, Lunell S. Bicyclo[2.2.1]hepta-2-ene-5-yl-7-ylium radical cation: a theoretical validation of a bishomoaromatic radical cation intermediate. Organic Letters. 5: 1329-31. PMID 12688751 DOI: 10.1021/Ol034272T |
0.351 |
|
| 2003 |
Edvardsson D, Lunell S, Marian CM. Calculation of potential energy curves for Rb2 including relativistic effects Molecular Physics. 101: 2381-2389. DOI: 10.1080/0026897031000121307 |
0.401 |
|
| 2003 |
Persson P, Gebhardt JCM, Lunell S. The Smallest Possible Nanocrystals of Semiionic Oxides Journal of Physical Chemistry B. 107: 3336-3339. DOI: 10.1021/Jp022036E |
0.595 |
|
| 2003 |
Odelius M, Persson P, Lunell S. Bi-isonicotinic acid on rutile (1 1 0): calculated molecular and electronic structure Surface Science. 529: 47-58. DOI: 10.1016/S0039-6028(03)00020-7 |
0.671 |
|
| 2002 |
Schnadt J, Brühwiler PA, Patthey L, O'Shea JN, Södergren S, Odelius M, Ahuja R, Karis O, Bässler M, Persson P, Siegbahn H, Lunell S, Mårtensson N. Experimental evidence for sub-3-fs charge transfer from an aromatic adsorbate to a semiconductor. Nature. 418: 620-3. PMID 12167856 DOI: 10.1038/Nature00952 |
0.622 |
|
| 2002 |
Itagaki Y, Wang P, Isamoto N, Shiotani M, Hasegawa A, Jansson M, Lunell S. Static and dynamic structures of halogenated dimethyl ether radical cations: An EPR and MO study Physical Chemistry Chemical Physics. 4: 2524-2529. DOI: 10.1039/B200437B |
0.418 |
|
| 2002 |
Persson P, Bergström R, Ojamäe L, Lunell S. Quantum-chemical studies of metal oxides for photoelectrochemical applications Advances in Quantum Chemistry. 41: 203-263. DOI: 10.1016/S0065-3276(02)41054-4 |
0.625 |
|
| 2002 |
Persson P, Lunell S, Ojamäe L. Electronic interactions between aromatic adsorbates and metal oxide substrates calculated from first principles Chemical Physics Letters. 364: 469-474. DOI: 10.1016/S0009-2614(02)01370-2 |
0.657 |
|
| 2002 |
Larsson P, Salhi-Benachenhou N, Dong X, Lunell S. Quadricyclane radical cation isomerization reactions: A theoretical study International Journal of Quantum Chemistry. 90: 1388-1395. DOI: 10.1002/Qua.10365 |
0.341 |
|
| 2002 |
Persson P, Lunell S, Ojamäe L. Quantum chemical prediction of the adsorption conformations and dynamics at HCOOH-covered ZnO(1010) surfaces International Journal of Quantum Chemistry. 89: 172-180. DOI: 10.1002/Qua.10316 |
0.63 |
|
| 2001 |
Persson P, Lunell S, Szöke A, Ziaja B, Hajdu J. Shake-up and shake-off excitations with associated electron losses in X-ray studies of proteins. Protein Science : a Publication of the Protein Society. 10: 2480-4. PMID 11714915 DOI: 10.1110/Ps.Ps.26201 |
0.636 |
|
| 2001 |
Westermark K, Tingry S, Persson P, Rensmo H, Lunell S, Hagfeldt A, Siegbahn H. Triarylamine on nanocrystalline TiO2 studied in its reduced and oxidized state by photoelectron spectroscopy Journal of Physical Chemistry B. 105: 7182-7187. DOI: 10.1021/Jp003924H |
0.651 |
|
| 2001 |
Suter HU, Engels B, Lunell S. Was H2− observed in solid H2? A theoretical answer Advances in Quantum Chemistry. 40: 133-142. DOI: 10.1016/S0065-3276(01)40012-8 |
0.307 |
|
| 2000 |
Persson P, Lunell S, Brühwiler PA, Schnadt J, Södergren S, O’Shea JN, Karis O, Siegbahn H, Mårtensson N, Bässler M, Patthey L. N 1s x-ray absorption study of the bonding interaction of bi-isonicotinic acid adsorbed on rutile TiO2(110) The Journal of Chemical Physics. 112: 3945-3948. DOI: 10.1063/1.480945 |
0.619 |
|
| 2000 |
Persson P, Bergström R, Lunell S. Quantum Chemical Study of Photoinjection Processes in Dye-Sensitized TiO2 Nanoparticles Journal of Physical Chemistry B. 104: 10348-10351. DOI: 10.1021/Jp002550P |
0.636 |
|
| 2000 |
Shiotani M, Isamoto N, Hayashi M, Fängström T, Lunell S. 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 Journal of the American Chemical Society. 122: 12281-12288. DOI: 10.1021/Ja0011257 |
0.362 |
|
| 2000 |
Persson P, Lunell S. Binding of bi-isonicotinic acid to anatase TiO2 (101) Solar Energy Materials and Solar Cells. 63: 139-148. DOI: 10.1016/S0927-0248(99)00169-5 |
0.605 |
|
| 1999 |
Nakayama Y, Persson P, Lunell S, Kowalczyk SP, Wannberg B, Gelius U. High Resolution X-Ray Photoelectron Spectroscopy and INDO/S-CI Study of the Core Electron Shakeup States of PMDA-ODA Polyimide Journal of Vacuum Science and Technology. 17: 2791-2799. DOI: 10.1116/1.581946 |
0.634 |
|
| 1999 |
Rensmo H, Westermark K, Södergren S, Kohle O, Persson P, Lunell S, Siegbahn H. XPS studies of Ru-polypyridine complexes for solar cell applications Journal of Chemical Physics. 111: 2744-2750. DOI: 10.1063/1.479551 |
0.619 |
|
| 1999 |
Patthey L, Rensmo H, Persson P, Westermark K, Vayssieres L, Stashans A, Petersson A, Bruhwiler PA, Siegbahn H, Lunell S, Mårtensson N. Adsorption of bi-isonicotinic acid on rutile TiO2(110) Journal of Chemical Physics. 110: 5913-5918. DOI: 10.1063/1.478491 |
0.648 |
|
| 1999 |
Lunell S, Gauld JW, Kadam RM, Itagaki Y, Lund A. Theoretical and Experimental Studies of the Benzene Radical Cation: Effects of Selective Deuteration Advances in Quantum Chemistry. 35: 339-355. DOI: 10.1016/S0065-3276(08)60467-0 |
0.386 |
|
| 1998 |
Fängström T, Kirrander A, Eriksson LA, Lunell S. The reaction between aluminium and dimethyl ether Comparative study of density functional theory and EPR results Journal of the Chemical Society, Faraday Transactions. 94: 777-782. DOI: 10.1039/A706667H |
0.582 |
|
| 1998 |
Fängström T, Lunell S, Kasai PH, Eriksson LA. Theoretical Study of the Insertion Reactions of Aluminum with H2O, NH3, HCl, and Cl2 Journal of Physical Chemistry A. 102: 1005-1017. DOI: 10.1021/Jp972859H |
0.576 |
|
| 1998 |
Rensmo H, Lunell S, Siegbahn H. Absorption and electrochemical properties of ruthenium(II) dyes, studied by semiempirical quantum chemical calculations Journal of Photochemistry and Photobiology a-Chemistry. 114: 117-124. DOI: 10.1016/S1010-6030(98)00217-2 |
0.434 |
|
| 1998 |
Salhi-Benachenhou N, Engels B, Huang M, Lunell S. Theoretical study of the ethylene radical cation: geometry and hyperfine structure Chemical Physics. 236: 53-61. DOI: 10.1016/S0301-0104(98)00202-X |
0.372 |
|
| 1998 |
Edvardsson D, Lunell S, Rakowitz F, Marian CM, Karlsson L. Calculation of predissociation rates in O22+ by ab initio MRD-CI methods Chemical Physics. 229: 203-216. DOI: 10.1016/S0301-0104(97)00371-6 |
0.422 |
|
| 1998 |
Wang P, Shiotani M, Lunell S. Structure and dynamics of radical cations of selectively deuteriated cyclohexanes: an ESR and ab initio study Chemical Physics Letters. 292: 110-114. DOI: 10.1016/S0009-2614(98)00677-0 |
0.379 |
|
| 1998 |
Persson P, Stashans A, Bergström R, Lunell S. Periodic INDO calculations of organic adsorbates on a TiO2 surface International Journal of Quantum Chemistry. 70: 1055-1066. DOI: 10.1002/(Sici)1097-461X(1998)70:4/5<1055::Aid-Qua53>3.0.Co;2-0 |
0.64 |
|
| 1998 |
Bustad J, Lunell S. Semiempirical configuration interaction calculations of XPS shake-up satellites in Ni(CO)(4) International Journal of Quantum Chemistry. 69: 649-657. DOI: 10.1002/(Sici)1097-461X(1998)69:5<649::Aid-Qua3>3.0.Co;2-V |
0.327 |
|
| 1998 |
Fängström T, Edvardsson D, Ericsson M, Lunell S, Enkvist C. Density functional study of chlorine-oxygen compounds related to the ClO self-reaction International Journal of Quantum Chemistry. 66: 203-217. DOI: 10.1002/(Sici)1097-461X(1998)66:3<203::Aid-Qua2>3.0.Co;2-Z |
0.412 |
|
| 1997 |
Salhi-Benachenhou N, Eriksson LA, Lunell S. Density functional study of the hexamethyl-(Dewar benzene) radical cation and some related compounds Acta Chemica Scandinavica. 51: 636-640. DOI: 10.3891/Acta.Chem.Scand.51-0636 |
0.6 |
|
| 1997 |
Salhi-Benachenhou N, Alvarez-Idaboy JR, Lunell S, Leskelä M, Mellikov E, Niinistö L, Styring S, Tommos C, Warncke K, Wood BR. Model Calculations of Matrix Effects on the Conversion of Propene Radical Cations into Allyl Radicals in Halocarbon Matrices. Acta Chemica Scandinavica. 51: 242-248. DOI: 10.3891/Acta.Chem.Scand.51-0242 |
0.38 |
|
| 1997 |
Fängström T, Lunell S, Engels B, Eriksson LA, Shiotani M, Komaguchi K. Structure and dynamics of the silacyclobutane radical cation, studied by ab initio and density functional theory and electron spin resonance spectroscopy The Journal of Chemical Physics. 107: 297-306. DOI: 10.1063/1.474441 |
0.592 |
|
| 1997 |
Fängström T, Eriksson LA, Lunell S. Theoretical Investigation of the Reaction between Aluminum and Propene. Comparison between Calculated and Experimental ESR Results Journal of Physical Chemistry A. 101: 4814-4820. DOI: 10.1021/Jp970552C |
0.602 |
|
| 1997 |
Lunell S, Stashans A, Ojamäe L, Lindström H, Hagfeldt A. Li And Na Diffusion In Tio2 From Quantum Chemical Theory Versus Electrochemical Experiment Journal of the American Chemical Society. 119: 7374-7380. DOI: 10.1021/Ja9708629 |
0.368 |
|
| 1997 |
Enkvist C, Lunell S, Svensson S. Experimental and theoretical study of the Cls shakeup spectra from biphenyl and p-terphenyl Chemical Physics. 214: 123-130. DOI: 10.1016/S0301-0104(96)00295-9 |
0.329 |
|
| 1997 |
Dong X, Salhi-Benachenhou N, Lunell S. A theoretical study of the cationic dimerization and polymerization of isobutene Journal of Molecular Structure-Theochem. 392: 111-124. DOI: 10.1016/S0166-1280(97)90385-7 |
0.386 |
|
| 1997 |
Salhi-Benachenhou N, Alvarez-Idaboy JR, Lunell S, Eriksson LA. Formation of 2-hexene by cationic dimerization of propene: an ab initio and density functional theory study Theoretical Chemistry Accounts. 97: 277-282. DOI: 10.1007/S002140050262 |
0.424 |
|
| 1997 |
Stashans A, Lunell S. Semiempirical calculations on WO3 and MXWO3 crystals (M = H, Li, Na) International Journal of Quantum Chemistry. 63: 729-735. DOI: 10.1002/(Sici)1097-461X(1997)63:3<729::Aid-Qua14>3.0.Co;2-# |
0.303 |
|
| 1996 |
Stashans A, Lunell S, Bergström R, Hagfeldt A, Lindquist SE. Theoretical study of lithium intercalation in rutile and anatase. Physical Review. B, Condensed Matter. 53: 159-170. PMID 9981959 DOI: 10.1103/Physrevb.53.159 |
0.406 |
|
| 1996 |
Sorensen SL, Osborne SJ, Ausmees A, Kikas A, Correia N, Svensson S, Naves de Brito A, Persson P, Lunell S. Site‐selective participator decay of core‐excited butadiene The Journal of Chemical Physics. 105: 10719-10724. DOI: 10.1063/1.472874 |
0.655 |
|
| 1996 |
Engels B, Eriksson LA, Lunell S. Recent Developments in Configuration Interaction and Density Functional Theory Calculations of Radical Hyperfine Structure. Advances in Quantum Chemistry. 27: 297-369. DOI: 10.1016/S0065-3276(08)60254-3 |
0.424 |
|
| 1996 |
Karis O, Hernnäs B, Puglia C, Nilsson A, Mårtensson N, Edvardsson D, Lunell S. Manifestation of the paramagnetic splitting of physisorbed O2 in core and valence spectroscopies Surface Science. 352: 511-517. DOI: 10.1016/0039-6028(95)01191-9 |
0.384 |
|
| 1996 |
Stashans A, Lunell S, Grimes RW. Theoretical study of perfect and defective TiO2 crystals Journal of Physics and Chemistry of Solids. 57: 1293-1301. DOI: 10.1016/0022-3697(95)00321-5 |
0.416 |
|
| 1996 |
Edvardsson D, Lundqvist M, Baltzer P, Wannberg B, Lunell S. Doppler-free kinetic energy release spectrum of NO2+ and ab initio CI calculations Chemical Physics Letters. 256: 341-347. DOI: 10.1016/0009-2614(96)00485-X |
0.37 |
|
| 1996 |
Bergström R, Lunell S, Eriksson LA. Comparative study of DFT methods applied to small titanium oxygen compounds International Journal of Quantum Chemistry. 59: 427-443. DOI: 10.1002/(Sici)1097-461X(1996)59:6<427::Aid-Qua1>3.0.Co;2-# |
0.358 |
|
| 1995 |
Larsson K, Carlsson J, Lunell S. Nearest-neighbor influence on hydrocarbon adsorption on diamond (111) studied by ab initio calculations. Physical Review B. 51: 10003-10012. PMID 9977675 DOI: 10.1103/Physrevb.51.10003 |
0.387 |
|
| 1995 |
Enkvist C, Lunell S, Sjögren B, Brühwiler PA, Svensson S. The C1s shakeup spectra of Buckminsterfullerene, acenaphthylene, and naphthalene, studied by high resolution x‐ray photoelectron spectroscopy and quantum mechanical calculations Journal of Chemical Physics. 103: 6333-6342. DOI: 10.1063/1.470414 |
0.36 |
|
| 1995 |
Huang MB, Suter HU, Engels B, Peyerimhoff SD, Lunell S. Multireference Configuration Interaction and Density Functional Study of the Azetidine Radical Cation and the Neutral Azetidin-1-yl Radical The Journal of Physical Chemistry. 99: 9724-9729. DOI: 10.1021/J100024A013 |
0.375 |
|
| 1995 |
Bustad J, Enkvist C, Lunell S, Svensson S. Theoretical study of core ionized Cr(CO)6 Journal of Electron Spectroscopy and Related Phenomena. 70: 233-244. DOI: 10.1016/0368-2048(94)02231-3 |
0.373 |
|
| 1994 |
Alvarez-Idaboy JR, Lunell S, Matsson O, Bergson G, Ayllón JA, Paulsen GB, Nielsen RI, Olsen CE, Pedersen C, Stidsen CE. Model Calculations Of Base-Catalysed 1,3-Proton Transfer Reactions In Indene-Like Systems Acta Chemica Scandinavica. 48: 423-427. DOI: 10.3891/Acta.Chem.Scand.48-0423 |
0.318 |
|
| 1994 |
Nakayama Y, Baltzer P, Wannberg B, Gelius U, Stafström S, Lunell S. Valence‐band structure of PMDA‐ODA polyimide studied by x‐ray photoelectron spectroscopy and theoretical calculations* Journal of Vacuum Science & Technology a: Vacuum, Surfaces, and Films. 12: 772-782. DOI: 10.1116/1.578822 |
0.409 |
|
| 1994 |
Larsson K, Carlsson J-, Lunell S. Diamond nucleation on the edges of the graphitic (001) plane: an ab initio study of energetics The Journal of Physical Chemistry. 98: 5019-5023. DOI: 10.1021/J100070A012 |
0.36 |
|
| 1994 |
Eriksson LA, Wang J, Boyd RJ, Lunell S. A comparative study of the hyperfine structures of neutral nitrogen oxides: DFT vs CISD results The Journal of Physical Chemistry. 98: 792-799. DOI: 10.1021/J100054A014 |
0.689 |
|
| 1994 |
Tachikawa H, Lunell S, Törnkvist C, Lund A. Theoretical study of vibrational coupling effects on the isomerization reaction CH3O → CH2OH in frozen methanol Journal of Molecular Structure-Theochem. 304: 25-33. DOI: 10.1016/0166-1280(94)80004-9 |
0.36 |
|
| 1994 |
Lunell S, Enkvist C, Agback M, Svensson S, Brühwiler PA. Core photoionization satellites in fullerene and related model systems International Journal of Quantum Chemistry. 52: 135-146. DOI: 10.1002/Qua.560520114 |
0.308 |
|
| 1994 |
Minaev BF, Lunell S, Kobzev GI. Collision‐Induced intensity of the b1Σg+−a1Δg transition in molecular oxygen: Model calculations for the collision complex O2 + H2 International Journal of Quantum Chemistry. 50: 279-292. DOI: 10.1002/Qua.560500405 |
0.384 |
|
| 1994 |
Hagfeldt A, Lunell S, Siegbahn HOG. Energy levels of small titanium oxide clusters obtained from SCF calculations International Journal of Quantum Chemistry. 49: 97-104. DOI: 10.1002/Qua.560490205 |
0.345 |
|
| 1993 |
Enkvist C, Lunell S, Sjögren B, Svensson S, Brühwiler PA, Nilsson A, Maxwell AJ, Mårtensson N. C1s shakeup spectrum of C60: Global charge-transfer satellites and their relation to the x-ray threshold singularities in macroscopic systems. Physical Review B. 48: 14629-14637. PMID 10007885 DOI: 10.1103/Physrevb.48.14629 |
0.325 |
|
| 1993 |
Larsson K, Lunell S, Carlsson J. Adsorption of hydrocarbons on a diamond (111) surface: An ab initio quantum-mechanical study. Physical Review B. 48: 2666-2674. PMID 9979861 DOI: 10.1103/Physrevb.52.8564 |
0.393 |
|
| 1993 |
Eriksson LA, Lunell S, Boyd RJ. Electronic structure calculations of hydrocarbon radical cations: a density functional study Journal of the American Chemical Society. 115: 6896-6900. DOI: 10.1021/Ja00068A055 |
0.687 |
|
| 1993 |
Eriksson LA, Sjoeqvist L, Lunell S, Shiotani M, Usui M, Lund A. Effects of ionization in linear alkenes : a study of the radical cations of 1- and 2-pentene Journal of the American Chemical Society. 115: 3244-3249. DOI: 10.1021/Ja00061A024 |
0.578 |
|
| 1993 |
Alvarez-Idaboy JR, Eriksson LA, Lunell S. Theoretical study of reactions of the 1-butene radical cation in frozen halocarbon matrixes The Journal of Physical Chemistry. 97: 12742-12744. DOI: 10.1021/J100151A019 |
0.56 |
|
| 1993 |
Alvarez-Idaboy JR, Eriksson LA, Faengstroem T, Lunell S. Theoretical investigation of the ethene-ethene radical cation addition reaction The Journal of Physical Chemistry. 97: 12737-12741. DOI: 10.1021/J100151A018 |
0.395 |
|
| 1993 |
Hagfeldt A, Bergstroem R, Siegbahn HOG, Lunell S. Structure and stability of small titanium/oxygen clusters studied by ab initio quantum chemical calculations The Journal of Physical Chemistry. 97: 12725-12730. DOI: 10.1021/J100151A016 |
0.311 |
|
| 1993 |
Eriksson LA, Lunell S. Theoretical study of deuterated ethane radical cations The Journal of Physical Chemistry. 97: 12215-12219. DOI: 10.1021/J100149A020 |
0.605 |
|
| 1993 |
Larsson K, Lunell S, Carlsson J. Ab Initio Study of Hydrocarbons on Diamond (111) Diamond and Related Materials. 2: 949-951. DOI: 10.1016/0925-9635(93)90256-2 |
0.32 |
|
| 1993 |
Lisini A, Keane MP, Lunell S, Correia N, de Brito AN, Svensson S. X-ray photoelectron spectroscopy and ab initio CI study of the core and valence ionisation of formamide Chemical Physics. 169: 379-394. DOI: 10.1016/0301-0104(93)85109-L |
0.458 |
|
| 1993 |
Minaev BF, Lunell S, Kobzev GI. The influence of intermolecular interaction on the forbidden near-IR transitions in molecular oxygen Journal of Molecular Structure-Theochem. 284: 1-9. DOI: 10.1016/0166-1280(93)87173-B |
0.334 |
|
| 1992 |
Keane MP, Naves de Brito A, Correia N, Svensson S, Karlsson L, Wannberg B, Gelius U, Lunell S, Salaneck WR, Lögdlund M, Swanson DB, MacDiarmid AG. Valence and core-shakeup photoelectron spectra of solid polyacetylene and related free model molecules. Physical Review. B, Condensed Matter. 45: 6390-6399. PMID 10000403 DOI: 10.1103/Physrevb.45.6390 |
0.395 |
|
| 1992 |
Sjögren B, Svensson S, Brito ANd, Correia N, Keane MP, Enkvist C, Lunell S. The C1s core shake‐up spectra of alkene molecules: An experimental and theoretical study Journal of Chemical Physics. 96: 6389-6398. DOI: 10.1063/1.462633 |
0.41 |
|
| 1992 |
Eriksson LA, Lunell S. Ab initio study of vibrationally preferred deuteration sites in the cyclopropane-d2 radical cation Journal of the American Chemical Society. 114: 4532-4535. DOI: 10.1021/Ja00038A013 |
0.616 |
|
| 1992 |
Sjögren B, Brito ANd, Correia N, Lunell S, Wannberg B, Gelius U, Svensson S. A high resolution X-ray photoelectron spectroscopy and INDO/S-CI study of the core electron shake-up states in poly(methyl methacrylate) and related model molecules Journal of Electron Spectroscopy and Related Phenomena. 59: 161-193. DOI: 10.1016/0368-2048(92)85004-Q |
0.385 |
|
| 1992 |
Lunell S, Eriksson LA. Isotope substitution effects on preferred conformations of some hydrocarbon radical cations International Journal of Quantum Chemistry. 44: 575-585. DOI: 10.1002/Qua.560440852 |
0.357 |
|
| 1992 |
Hagfeldt A, Siegbahn H, Lindquist SE, Lunell S. Semiempirical calculations of TiO2 (rutile) clusters International Journal of Quantum Chemistry. 44: 477-495. DOI: 10.1002/Qua.560440408 |
0.352 |
|
| 1992 |
Tachikawa H, Lunell S, Törnkvist C, Lund A. Theoretical study on solvation effects in chemical reactions: A vibrational coupling model International Journal of Quantum Chemistry. 43: 449-461. DOI: 10.1002/Qua.560430402 |
0.395 |
|
| 1991 |
Sjöqvist L, Lund A, Eriksson LA, Lunell S, Shiotani M. Structure of the azetidine radical cation and the neutral azetidin-1-yl radical. An ab initio and electron paramagnetic resonance study Journal of the Chemical Society, Faraday Transactions. 87: 1083-1088. DOI: 10.1039/Ft9918701083 |
0.611 |
|
| 1991 |
Lunell S, Eriksson LA, Worstbrock L. Vibrational stabilization of preferred conformations of partially deuterated n-butane cations : comparison of ab initio calculations and electron spin resonance results Journal of the American Chemical Society. 113: 7508-7512. DOI: 10.1021/Ja00020A010 |
0.401 |
|
| 1991 |
Keane MP, Lunell S, de Brito AN, Carlsson-Göthe M, Svensson S, Wannberg B, Karlsson L. Effects of relaxation and hyperconjugation on shake-up transitions in X-ray excited photoelectron spectra of some small carbonyl compounds Journal of Electron Spectroscopy and Related Phenomena. 56: 313-339. DOI: 10.1016/0368-2048(91)85030-W |
0.417 |
|
| 1991 |
Keane MP, de Brito AN, Correia N, Svensson S, Lunell S. Experimental and theoretical study of the N1s and C1s shake-up satellites in pyridine and aniline Chemical Physics. 155: 379-387. DOI: 10.1016/0301-0104(91)80114-W |
0.372 |
|
| 1991 |
Lunell S, Eriksson LA, Huang M-. Electronic and hyperfine structures of hydrocarbon radical cations Journal of Molecular Structure-Theochem. 230: 263-286. DOI: 10.1016/0166-1280(91)85184-9 |
0.435 |
|
| 1990 |
Keane MP, Svensson S, Brito ANd, Correia N, Lunell S, Sjögren B, Inganäs O, Salaneck WR. Gas‐phase x‐ray photoelectron spectroscopy of model molecules relating to the thermochromism in poly(3‐alkylthiophene) Journal of Chemical Physics. 93: 6357-6362. DOI: 10.1063/1.458978 |
0.305 |
|
| 1990 |
Huang M, Lunell S. Accurate configuration interaction calculations of the hyperfine interactions in the benzene cation Journal of Chemical Physics. 92: 6081-6083. DOI: 10.1063/1.458328 |
0.408 |
|
| 1990 |
Eriksson LA, Lunell S. Theoretical study of the hex-3-ene radical cation Journal of the Chemical Society, Faraday Transactions. 86: 3287-3292. DOI: 10.1039/Ft9908603287 |
0.622 |
|
| 1990 |
Gejji SP, Lunell S. Theoretical studies on solid ammonia. 2. Nuclear quadrupole coupling constants for sup 14 N and sup 2 H The Journal of Physical Chemistry. 94: 4447-4449. DOI: 10.1021/J100374A017 |
0.31 |
|
| 1990 |
Huang M-, Lunell S. Rotational potential energy surface and hyperfine structure of the n-butane cation Journal of Molecular Structure-Theochem. 205: 317-325. DOI: 10.1016/0166-1280(90)85131-6 |
0.458 |
|
| 1990 |
Huang M-, Lunell S, Karlsson L. Trichlorofluoromethane and its ionized species: A theoretical investigation Chemical Physics Letters. 171: 265-270. DOI: 10.1016/0009-2614(90)85362-G |
0.407 |
|
| 1990 |
Lunell S, Huang M. The hyperfine structure in the ethylene radical cation: An accurate CI study Chemical Physics Letters. 168: 63-68. DOI: 10.1016/0009-2614(90)85103-J |
0.384 |
|
| 1990 |
Lunell S, Feller D, Davidson ER. Configuration interaction calculations on the propane radical cation, C3H 8 + Theoretica Chimica Acta. 77: 111-122. DOI: 10.1007/Bf01114536 |
0.392 |
|
| 1989 |
Lunell S, Keane MP, Svensson S. Semiempirical configuration interaction calculations of shake‐up satellites in formaldehyde, benzene, and benzaldehyde Journal of Chemical Physics. 90: 4341-4350. DOI: 10.1063/1.456645 |
0.405 |
|
| 1989 |
Lunell S, Yin L, Huang M. Ab initio SCF and CI study of the cyclopropane/trimethylene radical cations Chemical Physics. 139: 293-299. DOI: 10.1016/0301-0104(89)80141-7 |
0.459 |
|
| 1989 |
Nakamura Y, Lunell S. Ab initio SCF study of the interaction between L-serine phosphate and ammonia International Journal of Quantum Chemistry. 36: 587-598. DOI: 10.1002/Qua.560360506 |
0.3 |
|
| 1989 |
Bräuchler M, Lunell S, Olovsson I, Weyrich W. Hydrogen bonding in potassium hydrogen carbonate studied by compton scattering on single crystals International Journal of Quantum Chemistry. 35: 895-917. DOI: 10.1002/Qua.560350623 |
0.326 |
|
| 1989 |
Lunell S, Nakamura Y. Conformational studies on L-serine phosphate and hydrated L-serine phosphate using ab-initio SCF calculations International Journal of Quantum Chemistry. 35: 395-407. DOI: 10.1002/Qua.560350305 |
0.319 |
|
| 1988 |
Nordfors D, Nilsson A, Mårtensson N, Svensson S, Gelius U, Lunell S. Experimental and INDO/CI calculated gas phase C1s shake‐up spectra of C6H6, C6H5OH, and C6H5CH2OH Journal of Chemical Physics. 88: 2630-2636. DOI: 10.1063/1.454043 |
0.376 |
|
| 1987 |
Taurian OE, Lunell S. Theoretical studies on solid ammonia. 1. Electron density The Journal of Physical Chemistry. 91: 2249-2253. DOI: 10.1021/J100293A009 |
0.422 |
|
| 1986 |
Lunell S, Lindner P, Manninen S. Electron Momentum Distribution and Binding Energies in the NaHC2O4 · H2O Crystal Physica Scripta. 33: 464-468. DOI: 10.1088/0031-8949/33/5/015 |
0.358 |
|
| 1985 |
Cogordan JA, Lunell S, Jupén C, Litzén U. Relativistic Calculation of 2p53s, 3p and 3d Energy Levels and Transition Wavelengths in Ti XIII, Fe XVII and Some Other Neon-Like Ions Physica Scripta. 31: 545-550. DOI: 10.1088/0031-8949/31/6/015 |
0.333 |
|
| 1985 |
Lunell S, Cogordan JA, Oster P. CI calculations on quartet states of C IV Journal of Physics B. 18: 3849-3857. DOI: 10.1088/0022-3700/18/19/008 |
0.406 |
|
| 1985 |
Lunell S, Huang MB, Claesson O, Lund A. Theoretical ab initio and low‐temperature ESR study of the cyclohexane cation The Journal of Chemical Physics. 82: 5121-5126. DOI: 10.1063/1.448635 |
0.308 |
|
| 1985 |
Lunell S, Öster P. Hartree–Fock calculations on quartet s, p, d, and f states of boron iii International Journal of Quantum Chemistry. 27: 475-479. DOI: 10.1002/Qua.560270412 |
0.364 |
|
| 1984 |
Lunell S. Electron density and intermolecular interactions in NaHC2O4 ⋅ H2O Journal of Chemical Physics. 80: 6185-6193. DOI: 10.1063/1.446720 |
0.401 |
|
| 1984 |
Lunell S, Huang MB, Lund A. Equilibrium geometries and hyperfine interactions in propane and cyclopropane cations Faraday Discussions of the Chemical Society. 78: 35-47. DOI: 10.1039/Dc9847800035 |
0.362 |
|
| 1984 |
Sykja B, Lunell S. Theoretical study of the chemisorption of H2 on boron cluster surfaces Surface Science. 141: 199-210. DOI: 10.1016/0039-6028(84)90205-X |
0.37 |
|
| 1984 |
Hermansson K, Olovsson I, Lunell S. Cation influence on the structure and electron density of water in some Men+·H2O complexes Theoretica Chimica Acta. 64: 265-276. DOI: 10.1007/Bf00551012 |
0.392 |
|
| 1983 |
Huang MB, Lunell S, Lund A. Ab initio calculation of equilibrium geometry and hyperfine coupling constants of the cyclopentane cation Chemical Physics Letters. 99: 201-205. DOI: 10.1016/0009-2614(83)87524-1 |
0.407 |
|
| 1983 |
Combs LL, Lunell S. SCF and MC–SCF Study of CO2 with bond angle variation International Journal of Quantum Chemistry. 23: 465-472. DOI: 10.1002/Qua.560230215 |
0.321 |
|
| 1982 |
Hermansson K, Lunell S. The theoretical electron density in lithium hydroxide monohydrate Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. 38: 2563-2569. DOI: 10.1107/S0567740882009388 |
0.363 |
|
| 1981 |
Hermansson K, Lunell S. Electron density of H2O in a crystalline environment Chemical Physics Letters. 80: 64-68. DOI: 10.1016/0009-2614(81)80058-9 |
0.342 |
|
| 1979 |
Lunell S. Comparison of UHF and PHF methods for hyperfine structure calculations International Journal of Quantum Chemistry. 15: 97-107. DOI: 10.1002/Qua.560150110 |
0.367 |
|
| 1978 |
Lunell S, Svensson S, Malmqvist PÅ, Gelius U, Basilier E, Siegbahn K. A theoretical and experimental study of the carbon 1s shake-up structure of benzene Chemical Physics Letters. 54: 420-424. DOI: 10.1016/0009-2614(78)85252-X |
0.411 |
|
| 1977 |
Lunell S, Beebe NHF. Hartree-Fock and Configuration Interaction Calculations of Hyperfine Constants in Quartet States of Three-electron Atoms Physica Scripta. 15: 268-272. DOI: 10.1088/0031-8949/15/4/007 |
0.438 |
|
| 1976 |
Lunell S, Laskowski B, Leuven PV. Hyperfine structure constants in the Li atom by the projected Hartree-Fock method Annals of Physics. 98: 451-461. DOI: 10.1016/0003-4916(76)90161-5 |
0.349 |
|
| 1974 |
Lunell S, Lindner P. Molecular Orbitals for Excited States Physica Scripta. 10: 337-339. DOI: 10.1088/0031-8949/10/6/010 |
0.416 |
|
| 1972 |
Lunell S. CUSP conditions in extended SCF methods Chemical Physics Letters. 15: 31-33. DOI: 10.1016/0009-2614(72)87008-8 |
0.338 |
|
| 1972 |
Lunell S. A note on virtual orbitals Chemical Physics Letters. 15: 27-30. DOI: 10.1016/0009-2614(72)87007-6 |
0.367 |
|
| 1969 |
Lunell S, Lindner P. Spin Degeneracy and the Stability of Hartree–Fock States Journal of Chemical Physics. 50: 4679-4685. DOI: 10.1063/1.1670955 |
0.345 |
|
| 1968 |
Lunell S, Lindner P. Spin Degeneracy in the AMO Method. Excited States of the Benzene Molecule Journal of Chemical Physics. 48: 2752-2756. DOI: 10.1063/1.1669511 |
0.353 |
|
| 1967 |
Lunell S, Sperber G. Study of the hydrogen bonding in the adenine-thymine, adenine-cytosine, and guanine-thymine base pairs. Journal of Chemical Physics. 46: 2119-2124. PMID 6046572 DOI: 10.1063/1.1841009 |
0.347 |
|
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