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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. 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
2. 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		 
3. 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)		 
4. 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		 
5. 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)		 
6. 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.		 
7. 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)		 
8. 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)		 
9. 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)		 
10. 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).		 
11. 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).		 
12. 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
13. Spin effects in reductive activation of O2 by oxidase enzymes
B. F. Minaev
RIKEN Rev., 44, 147-149 (2002)		 
14. 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		 
15. Spin-orbit coupling effects in ozone depletion spectroscopy
B. Minaev and E. Bilan
Bull. Polish Acad. Sci. Chemistry, 49, N2, 135, 2001		 
16. Spin uncoupling in chemical reactions
B.F. Minaev and H. Ågren
Adv. Quantum Chem., 40: 129-211, Part 2, 2001		 
17. 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		 
18. 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		 
19. 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).		 
20. Spin Uncoupling in Methane Activation
B. F. Minaev
Bulletin of the Polish Academy of Science. Chemistry, Vol. 48, p.131-142, 2000		 
21. Ab initio study of the singlet-triplet transitions in hypobromous acid
B.F. Minaev and H. Ågren
THEOCHEM, 492, 53 (1999)		 
22. 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.		 
23. 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		 
24. Spin Uncoupling in Ethylene Activation by Palladium and Platinum Atoms
B.F. Minaev and H. Ågren
Inter. J. Quantum Chem., 72:581-596 (1999)		 
25. Spin uncoupling in molecular hydrogen activation by platinum clusters
B. Minaev and H. Ågren
J. Mol. Catalysis A. Chemical, 149, 179 (1999)		 
26. 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)		 
27. 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.		 
28. 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		 
29. 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		 
30. 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)		 
31. 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)		 
32. Account of Spin-Orbit Coupling in Ozonolysis of Olefins.
B.F. Minaev and E.M. Kozlo
Theor. Experimental Chem., 33:67 (1997)		 
33. 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).		 
34. 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).		 
35. 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		 
36. 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)		 
37. A configurational interaction study of the (O2)2 dimer.
B.F. Minaev, V.D. Nikolaev and H. Ågren
Spectroscopy Letters, 29, 677 (1996).		 
38. 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)		 
39. 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) 		 
40. 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)		 
41. Character and spectra of triplet states in short polyenes.
B.F. Minaev, D. Jonsson, P. Norman and H. Ågren
Chem. Phys. 194, 19 (1995).		 
42. 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		 
43. 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) 		 
44. Spin-catalysis phenomena.
B.F. Minaev and H. Ågren
Int. J. Quant. Chem. 57, 519 (1995).		 
45. Spin-orbit coupling induced chemical reactivity and spin-catalysis phenomena.
B.F. Minaev and H. Ågren
Czech. Chem. Comm. 60, 339 (1995). 		 
46. 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). 		 
47. 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). 		 
48. 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)		 
49. 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)		 
50. Phosphorescence of aromatic molecules.
S. Knuts, H. Ågren and B.F. Minaev
J. Mol. Structure, THEOCHEM. 311, 185 (1994).		 
51. Radiative lifetimes of triplet spin sublevels of the azabenzenes.
H. Ågren, O. Vahtras, Sören Knuts and Poul Jørgensen
Chem. Phys. \bf 181, 291 (1994)		 
52. 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)		 
53. The interpretation of the Wulf band of ozone
B.F. Minaev and H. Ågren
Chem. Phys. Letters 217, 531 (1994)		 
54. 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).		 
55. 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)		 
56. The vibronically induced phosphorescence in benzene
B.F. Minaev, S. Knuts, H. Ågren and O. Vahtras
Chem. Phys. 175, 245 (1993)		 
57. 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)		 
58. 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)		 
59. 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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