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List of PhD theses

PhD theses from our group can be found on this page: >> link to list of PhD theses >>

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The publications are currently ordered by title, yearwise. Click on the publication title to get more information about it.

1. EPR spin Hamiltonian parameters of encapsulated spin-labels: Impact of the hydrogen bonding topology
B. Frecus, Z. Rinkevicius, N. Arul Murugan, O. Vahtras, J. Kongsted and H. Ågren
Phys. Chem. Chem. Phys. 15, 2427-2434 (2013) DOI: 10.1039/C2CP43951D
2. π-stacking effects on the EPR parameters of a prototypical DNA spin label
B. Frecus, Z. Rinkevicius and H. Ågren
Phys. Chem. Chem. Phys., 15, 10466-10471 (2013) DOI: 10.1039/C3CP51129D
3. Spatial spin-charge separation in neutral endohedral metallofullerene: A combined restricted open-shell MP2 and Car-Parrinello molecular dynamics study
C. Mausumi, N. Arul Murugan, Mehboob Alam and Swapan Chakrabarti
Chem. Phys. Lett., 557, 71 (2013) DOI: 10.1016/j.cplett.2012.11.068
4. Binding Mechanism and Magnetic Properties of A Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic Simulations and First-Principles Calculations
X. Li, Z. Rinkevicius, J. Kongsted, N. Arul Murugan and H. Ågren
JCTC, 8(11), 4766–4774 (2012) DOI: 10.1021/ct300606q
5. Encapsulation influence on EPR parameters of spin-labels: 2,2,6,6-tetramethyl-4-methoxypiperidine-1-oxyl in cucurbit[8]uril
Z. Rinkevicius, B. Frecus, N. Arul Murugan, J. Kongsted, O. Vahtras and H. Ågren
J. Chem. Theory Comput. vol. 8, pp. 257–263 (2012) DOI: 10.1021/ct200816z
6. Photoassisted Magnetization of Fullerene C60 with Magnetic-Field Trapped Raman Scattering
Z. Luo, X. Cheng, Y. Luo, B. Loo, A. Peng and J.N. Yao
J. Am. Chem. Soc. 134 (2012) 1130 DOI: 10.1021/ja209107u
7. Spin-spin and spin-orbit interactions in nanographene fragments - a quantum chemistry approach
S. Perumal, B. Minaev and H. Ågren
J. Chem. Phys. 136, 104702 (2012)		 
8. A Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules
Z. Rinkevicius, N. Arul Murugan, J. Kongsted, A. Steindal, K. Aidas and H. Ågren
J. Phys. Chem. B 115, 4350 (2011)		 
9. Density functional restricted-unrestricted/molecular mechanics theory for hyperfine coupling constants of molecules in solution
Z. Rinkevicius, N. Arul Murugan, J. Kongsted, B. Frecus, A. Steindal and H. Ågren
J. Chem. Theory Comput., vol. 7, 3261–3271 (2011) DOI: 10.1021/ct2003572
10. Spin–spin coupling in 3b2 state of oxyallyl – A comparative study with trimethylenemethane
Sathya Perumal, B. Minaev, O. Vahtras and H. Ågren
Comput. Theor. Chem., 963 (2011) 51-54 DOI: 10.1016/j.comptc.2010.09.006
Attached: sathya_paper1.pdf
11. Theoretical Study of Specific Solvent Effects on the Optical and Magnetic Properties of Copper(II) Acetylacetonate
K. J. de Almeida, T. C. Ramalho, Z. Rinkevicius, O. Vahtras, H. Ågren and A. Cesar
J. Phys. Chem. A, 115 (8), pp 1331–1339 (2011)		 
12. Zero-field splitting of compact trimethylenemethane analogue radicals with density functional theory
Sathya Perumal
Chemical Physics Letters 501 (2011) 608-611 DOI: 10.1016/j.cplett.2010.11.068
Attached: sathya_paper2.pdf
13. Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules
X. Chen, Z. Rinkevicius, Z. Cao, K. Ruud and H. Ågren
Phys. Chem. Chem. Phys, vol. 13 (2), 696 - 707 (2011)		 
14. Modelling The Visible Absorption Spectra of Copper(II) Acetylacetonate by Density Functional Theory.
K. J. de Almeida. Z. Rinkevicius, O. Vahtras, A. Cesar and H. Ågren
Chem. Phys. Lett. Vol. 492, pp. 14-18 (2010)		 
15. Spin-flip time dependent density functional theory for singlet-triplet splittings in σ,σ-biradicals
Zilvinas Rinkevicius and Hans Ågren
Chemical Physics Letters, Vol. 491, pp. 132-135 (2010)		 
16. Conformations, structural transitions and visible near infrared absorption spectra of four-, five- and six-coordinated Cu(II) aqua complexes
K. J. de Almeida, N. Arul Murugan, Z. Rinkevicius, H. W. Hugosson, O. Vahtras, A. Cesar and H. Ågren
PCCP, vol. 11, 508 (2009) DOI: 10.1039/b806423g
17. Paramagnetic Perturbation of the 19F NMR Chemical Shift in Fluorinated Cysteine by O2: A Theoretical Study
X. Li, Z. Rinkevicius, Y. Tu, H. Tian and H. Ågren
J. Phys. Chem. B, 113(2009), 10916–10922. DOI: 10.1021/jp902659s
18. Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections
Z. Rinkevicius, O. Vahtras and H. Ågren
Journal of Molecular Structure: THEOCHEM, vol. 914, pp. 50-59 (2009) DOI: 10.1016/j.theochem.2009.05.032
19. Degenerate perturbation theory for electronic g tensors: leading-order relativistic effects
Z. Rinkevicius, K. J. de Almeida, C. I. Oprea, O. Vahtras, K. Ruud and H. Ågren
JCTC, vol. 4 (11), 1810-1828, (2008).		 
20. Density functional restricted-unrestricted approach for nonlinear properties: Application to electron paramagnetic resonance parameters of square planar copper complexes
Z. Rinkevicius, K. J. de Almeida and O. Vahtras
J. Chem. Phys. 129, 064109 (2008).		 
21. Nuclear Magnetic Shielding of the 113Cd(II) Ion in Aqua Solution: A Combined Molecular Dynamics/Density Functional Theory Study
X. Li, Z. Rinkevicius, Y. Tu, H. Tian and H. Ågren
J. Phys. Chem. B., 112(2008), 11347-11352. DOI: 10.1021/jp802238f
22. General excitations in time-dependent density functional theory
O. Vahtras and Z. Rinkevicius
J. Chem. Phys. 126 (2007) 114101		 
23. Modeling of EPR Parameters of Copper(II) Aqua Complexes
K. J. de Almeida, Z. Rinkevicius, H. W. Hugosson, A. Cesar and H. Ågren
Chemical Physics 332 (2007), pp. 176-187.		 
24. Theoretical study of neutral and reduced hexacyanobutadiene
C.I. Oprea, A. Damian and M.A. Girtu
J. Mol. Stuct. - THEOCHEM 804, 111 (2007)		 
25. Time-dependent density functional calculations of phosphorescence parameters for \emphfac-tris(2-phenylpyridine) iridium
E. Jansson, B. Minaev, S. Schrader and H. Ågren
Chem. Phys., 333, 157-167 (2007)
Attached: sdarticle(3).pdf
26. Heisenberg exchange in dinuclear manganese complexes: A density functional theory study
E. Rudberg, P. Sałek, Z. Rinkevicius and H. Ågren
J. Chem. Theory and Comput. 2(4), 981-989 (2006)		 
27. Possible electronic mechanisms of generation and quenching of luminescence of singlet oxygen in the course of photodynamic therapy: ab initio study.
B.F. Minaev and L.B. Yashchuk
Biopolymers and Cell, 22, 231-235, 2006		 
28. Spin density calculations for two electron-acceptor constituents of molecular magnets: tetracyanoethylene and hexacyanobutadiene
C.I. Oprea, A. Damian and M.A. Girtu
J. Optoelectron. Adv. M. 8, 191 (2006)		 
29. Time-dependent density functional theory with the generalized restricted-unrestricted approach
C. I. Oprea, L. Telyatnyk, Z. Rinkevicius, O. Vahtras and H. Ågren
Journal of Chemical Physics, 124, 174103 (2006).		 
30. Ab initio Calculations of Vibronic Activity in Phosphorescence Microwave Double Resonance Spectra of para-Dichlorobenzene.
O. Rubio-Pons, B. Minaev, O. Loboda and H. Ågren.
Theor. Chem. Accounts, 113, 15, (2005)		 
31. Ab initio study of low-lying triplet states of the lithium dimer
B. Minaev
Spectrochimica Acta, Part A, 62, 790-799, 2005
Attached: scienceLi2
32. Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections
C. I. Oprea, Z. Rinkevicius, O. Vahtras, H. Ågren and K. Ruud
J. Chem. Phys. , \bf 123, 014101 (2005)		 
33. Indirect effect of invironment molecules on the sensitized luminescence of oxygen.
B.F. Minaev and G.I. Kobzev
Russian Journal of Physical Chemistry, 79, S166-S171, 2005		 
34. Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole moment polarizability of Hg, AuH and PtH.
P. Sałek, T. Helgaker and T. Saue
Chem. Phys., 311(1) 187-201 (2005)		 
35. Restricted density functional response theory for open-shell systems
Z. Rinkevicius, L. Telyatnyk and O. Vahtras
in Adv. Quant. Chem. (ed. Hans Jensen), vol 50, p. 231, 2005		 
36. Theoretical study of the triplet state properties of free-base porphin
O. Loboda, I. Tunell, B. F. Minaev and H. Ågren
Chem. Phys. 312, 299 (2005)		 
37. Time-dependent density-functional theory calculations of triplet-triplet absorption
P. Cronstrand, Z. Rinkevicius, Y. Luo and H. Ågren
J. Chem. Phys. 122 (2005) 224104		 
38. Density functional theory for hyperfine coupling constants with the restricted-unrestricted approach
Z. Rinkevicius, L. Telyatnyk, O. Vahtras and H. Ågren
J. Chem. Phys. 121, 7614 (2004)		 
39. Electronic g-tensors of solvated molecules using the polarizable continuum model
Z. Rinkevicius, L. Telyatnyk, K. Ruud and O. Vahtras
J. Chem. Phys., \bf 121, 5051 (2004)		 
40. Influence of Hydrogen Bonding in the Paramagnetic NMR Shieldings of Nitronylnitroxide Derivative Molecules
L. Telyatnyk, J. Vaara, Z. Rinkevicius and O. Vahtras
J. Phys. Chem. B, 108, 1197 (2004)		 
41. Singlet-triplet transitions in three-atomic molecules studied by time-dependent MCSCF and density functional theory
B. Minaev, I. Tunell, P. Sałek, O. Loboda, O. Vahtras and H. Ågren
Mol. Phys. \bf 102, 1391 (2004)		 
42. Solvent effects on optically detected magnetic resonance in triplet spin labels
B. Minaev, O. Loboda, O. Vahtras, K. Ruud and H. Ågren
Theor. Chem. Accounts, 111 (2004) 168-175.		 
43. Theoretical study of the external heavy atom effect on the phosphorescence of free-base porphin molecule
B. Minaev
Spectrochimica Acta, Part A, 60 (2004) 3213-3224		 
44. Calculations of nuclear magnetic shielding in paramagnetic molecules
Z. Rinkevicius, J. Vaara, L. Telyatnyk and O. Vahtras
J. Chem. Phys. 118, 2550 (2003)		 
45. CASSCF calculations of triplet-state properties. Applications to benzene derivatives
O. Rubio-Pons, O. Loboda, B. Minaev, B. Schimmelpfennig, O. Vahtras and H. Ågren
Mol. Phys. 101, Iss. 13, pag. 2103-2114 (2003)		 
46. Density functional theory of nonlinear triplet response properties with applications to phosphorescence
I. Tunell, Z. Rinkevicius, O. Vahtras, P. Sałek, T. Helgaker and H. Ågren
J. Chem. Phys. 119, 11024 (2003)		 
47. Fine- and hyperfine- structure in three low-lying 3Σ+ states of molecular hydrogen.
B. Minaev, O. Loboda, Z. Rinkevicius, O. Vahtras and H. Ågren
Mol. Phys., 101: No15, p.2335-2346 (2003)		 
48. Quantum Chemical Calculations of Molecular g-tensors of Biological Radicals.
O. Vahtras, M. Engström and H. Ågren
in "Fundamental World of Quantum Chemistry", Vol II. 483-524 (Kluwer) (2003)		 
49. Restricted density functional linear response theory calculations of electronic g-tensors
Z. Rinkevicius, L. Telyatnyk, P. Sałek, O. Vahtras and H. Ågren
J. Chem. Phys., \bf 119, 10489 (2003)		 
50. Restricted density functional theory of linear time-dependent properties in open-shell molecules
Z. Rinkevicius, I. Tunell, P. Sałek, O. Vahtras and H.Ågren
J. Chem. Phys. 119, 34 (2003)		 
51. Single-spin measurements for quantum computation using magnetic resonance force microscopy
G. P. Berman, F. Borgonovi, Z. Rinkevicius and V. I. Tsifrinovich
Superlattices and Microstructures, \bf 34, 509-511, 2003.		 
52. Theoretical 13C and 15N NMR spectra for the azafullerene C48N12
B. Schimmelpfennig, H. Ågren and S.Csillag
Synthetic Metals, 132, 265-268(2003)
Attached: sm.pdf
53. Ab Initio Calculatons of Zero-Field Splitting Parameters in Linear Polyacenes
O. Loboda, B. Minaev, O. Vahtras, B. Schimmelpfennig and K. Ruud D. Jonsson H. Ågren
Chem. Phys. 286, 127 (2002)		 
54. A coupled cluster study of lanthanum trihalide structures
B. Jansik, A.M.J. Sanchez de Meras and B. Schimmelpfennigand H. Ågren
J. Roy. Soc. Chem., Dalton Transactions, 24, 4603 (2002).		 
55. Activation of Triplet Dioxygen by Glucose Oxidase. Spin-Orbit Coupling in the Superoxide Ion.
R. Prabhakar, P.E.M. Siegbahn, B.F. Minaev and H. Ågren
J. Phys. Chem. B 106, 3742 (2002).		 
56. Calculation of Electronic g-Tensors for Transition Metal Complexes using hybrid Density Functionals and atomic mean-field spin-orbit operators.
M. Kaupp, R. Reviakine, O.L. Malkina, A. Aburznikov, B. Schimmelpfennig and V.G. Malkin
J. Comp. Chem. 23(8), 794-803 (2002)		 
57. Density functional theory calculations of EPR parameters of a nitroxide spin label in Tissue Factor and Factor VIIa protein complex
M. Engström, J. Vaara, B. Schimmelpfennig and H. Ågren
J. Phys. Chem. B 106, 12354 (2002) DOI: 10.1021/jp022070t
58. Density functional theory study of the canthaxanthin and other carotenoid radical cations
J.-D. Guo, Y. Luo and F. Himo
Chem. Phys. Lett., 366, 73 (2002)		 
59. Electronic g-tensors obtained with the mean-field spin-orbit Hamiltonian
O. Vahtras, M Engström and B. Schimmelpfennig
Chem. Phys. Lett. 351, 424 (2002)		 
60. Hydrogen-bonding effects on electronic g-tensors of semiquinone anion radicals: Relativistic density functional investigation
K. M. Neyman, D. I. Ganyushin, Z. Rinkevicius and N. Rosch
Int. J. Quant. Chem., \bf 90, 1404-1413 (2002)		 
61. Physical properties and spectra of IO, IO- and HOI species studied by ab initio methods
B. Minaev, O. Loboda, O. Vahtras, H. Ågren and E. Bilan
Spectrochimica Acta A 58, 1039 (2002)
Attached: IO.pdf
62. Relativistic effects on linear and nonlinear polarizabilities studied by Effective-Core Potential, Douglas--Kroll, and Dirac--Hartree--Fock response theory
P. Norman, B. Schimmelpfennig, Kenneth Ruud, H. Jørgen Aa. Jensen and H. Ågren
J. Chem. Phys. 116, 6914 (2002).		 
63. Relativistic spin-orbit coupling effects on secondary isotope shifts of 13C nuclear shielding in CX2 (X = O, S, Se, Te)
P. Lantto, J. Vaara, Anu Kantola, Ville-Veikko Telkki, B. Schimmelpfennig, K. Ruud and J. Jokisaari
JACS 124(11); 2762-2771 (2002)		 
64. Spin effects in reductive activation of O2 by oxidase enzymes
B. F. Minaev
RIKEN Rev., 44, 147-149 (2002)		 
65. Ab initio calculation of the ground and excited states of the BrO- molecule
B.F. Minaev, E.M. Homenko and E.L.Bilan
Russian J. Mol. Structure, 42, 490, 2001		 
66. Inclusion of spin-orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties
M. Ilia\vs, V. Kellö, L. Visscher and B. Schimmelpfennig
J. Chem. Phys. 115(2001) 9667		 
67. MCSCF Response Calculations of the Excited States Properties of the O2 Moelcule and a Part of its Spectrum
B.F. Minaev and V.A. Minaeva
Phys. Chem. Chem. Phys. 3, 720, 2001		 
68. Solvent effects on uranium(VI) fluoride and hydroxide complexes studied by EXAFS and quantum chemistry
V. Vallet, U. Wahlgren, B. Schimmelpfennig, H. Moll, Z. Szabo and I. Grenthe
Inorganic Chemistry, 40(2001) pp. 3516-3525		 
69. Spectroscopy and MRCI calculations on CrF and CrCl
R. Koivisto, O. Launila, B. Schimmelpfennig, B. Simard and U. Wahlgren
Journal of Chemical Physics, 114, 8855-8866, 2001		 
70. Spin effects in activation of hydrocarbons. The role of triplet states in catalysis.
B.F. Minaev
J. Mol. Catal. A. Chem., 171: (1-2) 27-56, 2001		 
71. Spin-orbit coupling effects in ozone depletion spectroscopy
B. Minaev and E. Bilan
Bull. Polish Acad. Sci. Chemistry, 49, N2, 135, 2001		 
72. Spin-orbit coupling within a two-component densitiy functional theory approach: theory, implementation and first applications
L. Gagliardi, B. Schimmelpfennig, L. Maron, U. Wahlgren and A. Willetts
Chem.Phys.Lett., 344, 207-212 (2001)		 
73. Spin uncoupling in chemical reactions
B.F. Minaev and H. Ågren
Adv. Quantum Chem., 40: 129-211, Part 2, 2001		 
74. Study of the O2 + H reaction by CI method.
B.F. Minaev, O.M. Homenko and O. Loboda.
Rus. J.Phys.Chem. 75, 1158-1163, 2001		 
75. The Gas Phase Structures of Tungsten Chlorides: Density Functional Theory Calculations on WCl6, WCl5, WCl4, WCl3 and W2Cl6
B. Schimmelpfennig, U. Wahlgren, O. Gropen and A. Haaland
J.Chem.Soc., Dalton Trans., 2001, 1616 -1620		 
76. The Mechanism for Water Exchange in [UO2(H2O)5]2+ and [UO2(oxalate)2(H2O)]2+ as Studied by Quatum Chemical Methods
V. Vallet, U. Wahlgren, B. Schimmelpfennig, Z. Szabo and I. Grenthe
JACS 123(48), 11999-12008, 2001		 
77. The Role of the Triplet Excited State of Hydrocarbons in Catalysis by Transition-Metal Species.
B.F. Minaev.
Bull. Polish Acad. Sci.: Chem. 49, 27, 2001		 
78. Ab initio g-tensor calculations of the thioether substituted tyrosyl radical in galactose oxidase
M Engström, F Himo and H. Ågren
Chem. Phys. Lett. 319, 191 (2000).		 
79. Ab initio study of the PtC molecule. A new assignment of the red bands.
B. F. Minaev
Phys. Chem. Chem. Phys., 2, 2851-2856, 2000		 
80. Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-Orbit Operators
O. L. Malkina, J. Vaara, B. Schimmelpfennig, M. Munzarova, V. G. malkin and M. Kaupp
J.Am.Soc. 2000, 122, 9206-9218		 
81. Ground and excited states of PtCH2+: assessment of the no-pair Douglas-Kroll ab initio model potential method
Rakowitz F, Marian CM and Schimmelpfennig B
Phys.Chem.Chem.Phys. 2000,2,2481-2488		 
82. High-Resolution Spectroscopy of the A-X Band System of MoN
N. Andersson and B. Minaev
Physica Scripta., 62, 417-424, 2000		 
83. Hydrogen bonding to the tyrosyl radical analyzed by ab initio g-tensor calculations
M Engström, F Himo, A. Gröslund, O. Vahtras, B. Minaev and H. Ågren
J. Phys. Chem. A 104, 5149 (2000).		 
84. MCSCF and DFT calculations of EPR parameters of sulfur centered radicals
M Engström, O. Vahtras and H. Ågren
Chem. Phys. Letters 328, 483 (2000).		 
85. Oxygen Absorption Below and Near the Herzberg I Continuum. Ab initio Calculation of the Transitions Probability from Metastable States.
B. Minaev
Phys. Chem., 252, 25 (2000).		 
86. Spin-orbit coupling constants from coupled-cluster response theory
Christiansen O, Gauss J and Schimmelpfennig B
Phys. Chem. Chem. Phys. 2, 965-971(2000) 		 
87. Spin Uncoupling in Methane Activation
B. F. Minaev
Bulletin of the Polish Academy of Science. Chemistry, Vol. 48, p.131-142, 2000		 
88. Ab initio study of the singlet-triplet transitions in hypobromous acid
B.F. Minaev and H. Ågren
THEOCHEM, 492, 53 (1999)		 
89. Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings
J. Vaara, K. Ruud and O. Vahtras
J. Comp. Chem. 20, 1317 (1999)		 
90. Corrigendum to Response Theory Calculations of the Singlet-Triplet Transition Probabilities in the HOCl Molecule
B.F. Minaev and H. Ågren
Chem. Phys. Phys. Chem. 1: 499, 1999.		 
91. Hartree-Fock linear response calculations of g-tensors of substituted benzene radicals
M. Engström, O. Vahtras and H. Ågren
Chem. Phys. 243, 263 (1999)		 
92. Internal and external heavy-atom effects on phosphorescence radiative lifetimes calculated using a mean-field spin-orbit Hamiltonian
K. Ruud, B. Schimmelpfennig and H. Ågren
CHEM PHYS LETT 310: (1-2) 215-221 AUG 27 (1999)		 
93. Investigation of the low-lying excited states of PuO22+
Maron L, Leininger T, Schimmelpfennig B, Vallet V, Heully J-L, Teichteil Ch, Gropen O and Wahlgren U.
CHEM PHYS 244: (2-3) 195-201 JUN 15 (1999)		 
94. MNDO CI study of the nicotin-amide and coferment NAD+ activity
B.F. Minaev, I.I. Lyzhenkova, V.A. Minaeva and V.I. Boiko.
Theor. Experim. Chem. , 72:1, 1999.		 
95. Organic Photochemical Reactions Controlled by Spin-Orbit Coupling
B.F. Minaev and H. Ågren
European Photochemical Association Newsletter, 65: 61, 1999		 
96. Reduction behavior of the early actinyl ions in aqueous solution
Vallet V, Maron L, Schimmelpfennig B, Leininger, Teichteil Ch., Gropen O, Grenthe I and Wahlgren U.
J PHYS CHEM A 103 9285-9289 (1999)		 
97.  Reduction of uranyl by hydrogen: an ab initio study
Vallet V, Schimmelpfennig B, Maron L, Teichteil Ch, Leininger T, Grenthe I, Gropen O and Wahlgren U.
CHEM PHYS 244: (2-3) 185-193 JUN 15 (1999)		 
98. Second- and third-order spin-orbit contributions to nuclear shielding tensors
J. Vaara, K. Ruud and O. Vahtras
J. Chem. Phys., 111, 2900 (1999)		 
99. Spin-Orbit Coupling Effects on the Metal-Hydrogen Bond Homolysis of M(H)(CO)3(H-DAB) (M = Mn, Re; H-DAB = 1,4-Diaza-1,3-butadiene)
C. Daniel, D. Guillaumont, C. Ribbing and B. Minaev
J. Phys. Chem. A , 103:5766, 1999		 
100. Spin Uncoupling in Ethylene Activation by Palladium and Platinum Atoms
B.F. Minaev and H. Ågren
Inter. J. Quantum Chem., 72:581-596 (1999)		 
101. Spin uncoupling in molecular hydrogen activation by platinum clusters
B. Minaev and H. Ågren
J. Mol. Catalysis A. Chemical, 149, 179 (1999)		 
102. The Singlet Oxygen Absorption to the Upper State of the Schumann-Runge System: the B-a and B-b Transitions Intensity Calculation
B.F. Minaev
Phys. Chem. Chem. Phys. , 1:3403 (1999)		 
103. The Singlet-Triplet Absorption and Photo-dissociation of the HOCl, HOBr and HOI Molecules Calculated by MCSCF Quadratic Response Method.
B.F. Minaev
\bf J. Phys. Chem. A, 103:7294, 1999.		 
104. The Singlet-Triplet Transition of the Nitrite-Ion Calculated by MCSCF Quadratic Response Method
B.F. Minaev and V.A. Minaeva
J. Fluorescence, 72:581, 1999		 
105. Effect of substituents on the energies of excited states of mono-substituted and di-substituted benzenes
A.N. Frolov and B.F. Minaev
Zh. Org. Khim., 34, 1828-1834, 1998		 
106. Internuclear Distance Dependence of the Spin-Orbit Coupling Contributions to Proton NMR Chemical Shifts.
B. Minaev, J. Vaara, K. Ruud, O. Vahtras and H. Ågren.
Chem. Phys. Letters, 295: 455-461 (1998)		 
107. Linear response calculations of electronic g-factors and spin-rotational coupling constants for diatomic molecules with a triplet ground stat
M. Engström, B. Minaev, O. Vahtras and H. Ågren
Chem. Phys. 237, 149 (1998)		 
108. Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors
J. Vaara, K. Ruud, O. Vahtras, H. Ågren and J. Jokisaari
J. Chem. Phys. 109, 1212 (1998)		 
109. Response Theory Calculations of the Singlet-Triplet Transition Probabilities in the HOCl Molecule.
B.F. Minaev and H. Ågren.
J. Chem. Soc. Faraday Trans., 94: 2061 (1998)		 
110. Spin Uncoupling in Surface Chemisorption of Unsaturated Hydrocarbons.
L. Triguero, L.G.M. Pettersson, B.F. Minaev and H. Ågren.
J. Chem. Phys., 108: N3, 1193-1205 (1998)		 
111. Ab initio calculations of electronic g-factors by means of multiconfiguration response theory
O. Vahtras, B. Minaev and H. Ågren
Chem. Phys. Lett. 281, 186 (1997)		 
112. Account of Spin-Orbit Coupling in Ozonolysis of Olefins.
B.F. Minaev and E.M. Kozlo
Theor. Experimental Chem., 33:67 (1997)		 
113. Collision-Induced b1Σg+ - a1\Deltag, b1Σg+ - X3σg-, and a1\Deltag- X3Σg transition probabilities in molecular oxygen
B.F. Minaev and H. Ågren
J. Chem. Soc. Faraday Trans., 93, 2231 (1997).		 
114. Collision induced electronic transitions in complexes between benzene and molecular oxygen.
B.F. Minaev, K.V. Mikkelsen and H. Ågren.
Chem. Phys. 79, 220 (1997).		 
115. Spin Catalysis of the Cis-Trans Isomerization of Alkenes.
B. Minaev, O. Plashkevych, V. Kukueva and H. Ågren
Russian J. Phys. Chem. (Zh. Fiz. Khim.), 71 (1997) 277		 
116. The Role of Spin-Orbit Coupling in Processes of Synthesis and Destruction of Ozone
B.F. Minaev and E.M. Kozlo
Theor. Experimental Chem., 33:219 (1997)		 
117. A configurational interaction study of the (O2)2 dimer.
B.F. Minaev, V.D. Nikolaev and H. Ågren
Spectroscopy Letters, 29, 677 (1996).		 
118. Magnetic phosphorescence of molecular oxygen. A study of the b1Σg+ - X3Σg- transition probability using multiconfiguration response theory.
B.F. Minaev, O. Vahtras and H. Ågren
Chem. Phys. 208, 299 (1996)		 
119. Paramagnetic-exchange spin-catalysis of the cis-trans isomerization of substituted ethylenes.
O. Plachkevytch, B.F. Minaev and H. Ågren.
J. Phys. Chem., 100, 8308 (1996) 		 
120. Response theory and calculations of spin-orbit coupling phenomena in molecules
H. Ågren, O. Vahtras and B. Minaev
Adv. Quant. Chem. \bf 27, 71 (1996)		 
121. Character and spectra of triplet states in short polyenes.
B.F. Minaev, D. Jonsson, P. Norman and H. Ågren
Chem. Phys. 194, 19 (1995).		 
122. Electronic spectra of finite polyenes and polyacetylene obtained by electron and polarization propagator calculations.
C.-M. Liegener and H. Ågren
Theor. Chim. Acta 89, 335 (1995)		 
123. Multiconfiguration Response Calculations of the Cameron Bands of the CO Molecule.
B. Minaev, Olexandre Plachkevytch and H. Ågren.
J. Chem. Soc. Faraday Trans., \bf 91 (1995) 1729-1733		 
124. Response theory calculations of the Cameron bands of the CO molecule.
B.F. Minaev, O. Plachkevytch and H. Ågren.
J. Chem. Soc. Faraday Trans., 91, 1729 (1995) 		 
125. Spin-catalysis phenomena.
B.F. Minaev and H. Ågren
Int. J. Quant. Chem. 57, 519 (1995).		 
126. Spin-orbit coupling induced chemical reactivity and spin-catalysis phenomena.
B.F. Minaev and H. Ågren
Czech. Chem. Comm. 60, 339 (1995). 		 
127. Spin-orbit coupling in the intersystem crossing of the ring-opened oxirane biradical.
S. Knuts, B. Minaev, O. Vahtras and H. Ågren.
Int. J. Quant. Chem. 55, 23 (1995). 		 
128. The Vegard-Kaplan band and the phosphorescent decay of N2.
J. Olsen, B.F. Minaev, O. Vahtras, H. Ågren, P. Jørgensen, H.J. Aa. Jensen and T. Helgaker
Chem. Phys. Letters 231, 387 (1995). 		 
129. Configuration interaction study of the O2 + C2H4 exciplex. Collision induced probabilities and spin-forbidden radiative and non-radiative transitions.
B.F. Minaev, I. Kukeva and H. Ågren
Trans. Far. Soc. 90, 1479 (1994)		 
130. On the interpretation of the external heavy atom effect on singlet-triplet transitions.
B.F. Minaev, S. Knuts and H. Ågren
Chem. Phys. 181, 15 (1994)		 
131. Phosphorescence of aromatic molecules.
S. Knuts, H. Ågren and B.F. Minaev
J. Mol. Structure, THEOCHEM. 311, 185 (1994).		 
132. Radiative lifetimes of triplet spin sublevels of the azabenzenes.
H. Ågren, O. Vahtras, Sören Knuts and Poul Jørgensen
Chem. Phys. \bf 181, 291 (1994)		 
133. Response theory studies of triplet state spectra and radiative lifetimes of naphthalene, quinoxaline, and phthalazine.
H. Ågren, B.F. Minaev and S. Knuts
J. Phys. Chem. 98, 3943 (1994)		 
134. The interpretation of the Wulf band of ozone
B.F. Minaev and H. Ågren
Chem. Phys. Letters 217, 531 (1994)		 
135. The phosphorescence of benzene obtained by ab initio and semi-empirical calculations.
S. Knuts, B.F. Minaev, H. Ågren and O. Vahtras
Theor. Chim. Acta 87, 343 (1994).		 
136. Ab initio study of the NMR shielding constants and spin-spin coupling constants in cyclopropene.
Andrzej Barszczewicz, Michal Jaszunski, Krystyna Kamielnska-Trela, T. Helgaker, Poul Jørgensen and O. Vahtras
Theo. Chim. Acta 87, 19 (1993)		 
137. Multiconfiguration response theory calculations of singlet and triplet spectra of the azabenzenes.
Sören Knuts, O. Vahtras and H. Ågren
J. Mol. Struct.:THEOCHEM, \bf 279, 249 (1993)		 
138. The nuclear spin-spin coupling in N2 and CO.
O. Vahtras, H. Ågren, Poul Jørgensen, T. Helgaker and H. Jörgen Aa. Jensen
Chem. Phys. Lett. \bf 209, 201 (1993)		 
139. The vibronically induced phosphorescence in benzene
B.F. Minaev, S. Knuts, H. Ågren and O. Vahtras
Chem. Phys. 175, 245 (1993)		 
140. Very slow spontaneous dissociation of CO2+ observed by means of a heavy ion storage ring.
L.H. Andersen, J.H. Posthumus, O. Vahtras, H. Ågren, N. Elander, A. Nunez, A. Scrinzi, M. Natiello and M. Larsson
Phys. Rev. Letters, 71, 1812 (1993)		 
141. Indirect nuclear spin-spin coupling constants from multiconfiguration linear response theory
O. Vahtras, H. Ågren, Poul Jørgensen, H. Jørgen Aa. Jensen, Søren Padkjær and T. Helgaker
J. Chem. Phys. 96, 6120 (1992)		 
142. Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde.
O. Vahtras, H. Ågren, Poul Jørgensen, H. Jorgen Aa. Jensen, T. Helgaker and J. Olsen
J. Chem. Phys. 97, 9178 (1992)		 
143. Spin-orbit coupling constants in a multiconfiguration linear response approach
O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen, T. Helgaker and J. Olsen
J. Chem. Phys. 96, 2118 (1992)		 
144. The second-order energy contribution from the spin-orbit interaction operator to the potential energy curve of Cr2
O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen and T. Helgaker
Int. J. Quant. Chem. 41, 729 (1992)		 

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