Knut Børve

Position

Professor

Affiliation

Teaching

 

Courses:

NANO100 Perspectives on nanoscience and -technology. (Spring term, 10 ECTS credits)

NANO300 Seminar in nanoscience. (Fall term, 5 ECTS credits)

KJEM221 Basic quantum mechanics (Fall term, 10 ECTS credits)

 

 

Tematic areas for master thesis projects:

Nanodroplets: Experimental and molecular-modeling-based investigations of the formation, structure, stability and properties of free, neutral nanodroplets or clusters formed by molecules.

Theoretical spectroscopy: Develop the theoretical description of high-resolution inner-shell photoelectron experiments, to facilitate optimal extraction of information from experimental studies using this kind of spectroscoy.

Conformational studies of molecules: To explore conformational equilibria of molecules in the gas phase, by combining the experimental technique of photoelectron spectroscopy with advanced theoretical modeling.

 

Previous master thesis projects:

 

  • Photoelectron spectroscopy and chemical properties of propene compounds
  •  Polarization during ionization of an argon atom at the surface of a cluster
  •  Activation energies, proton affinities and core-ionization energies for chlorosubstituted ethenes
  • Lineshapes in inner-shell photoelectron spectra of rare-gas clusters
  • An investigation of a newly proposed embedding scheme for cluster models

 

Publications
Academic article
Academic lecture
Abstract
Poster
Popular scientific article
Doctoral dissertation
Report
Popular scientific lecture
Editorial
Academic chapter/article/Conference paper
Other
Academic literature review
Book review
Feature article

See a complete overview of publications in Cristin.

 

78.    N. Ottosson, K. J. Børve, D. Spångberg, et al. " On the origins of core-electron chemical shifts of small biomolecules in aqueous solution: Insights from photoemission and ab initio calculations of glycine_aq" Accepted for publication in J. Am. Chem. Soc. (2011).

77.    L. J. Sæthre, K. J. Børve and T. D. Thomas, Chemical shifts of carbon 1s ionization energies, J. Electron Spectrosc. Rel. Phen. (2010) doi:10.1016/j.elspec.2010.03.002 

76.    M. G. Zahl, V. Myrseth, T. H. Andersen, A. Borg, L. J. Sæthre and K. J. Børve, Molecular spectra as a tool in assigning carbon 1s photoelectron spectra of physisorbed overlayers. J. Phys. Chem. C (2010) 114 15383–15393.

75.    O. Travnikova, D. Céolin, Z. Bao, K. J. Børve, T. Tanaka, M. Hoshino, H. Kato, H. Tanaka, J.R. Harries, Y. Tamenori, G. Prümper, T. Lischke, X.-J. Liu, M.N. Piancastelli, K. Ueda Selective vibrational excitation in the resonant Auger decay following core-to-π* transitions in N2O. J. Electron Spectrosc. Rel. Phen. (2010) 181 129-134.

74.    A. Holme, L.J. Sæthre, K.J. Børve, T.D. Thomas, Carbon 1s photoelectron spectroscopy of 1-pentyne conformers. J. Mol. Struct. (2009) 920 387-392.

73.    T.X. Carroll, T.D. Thomas, L.J. Sæthre, K. J. Børve, Additivity of substituent effects. Core-ionization energies and substituent effects in fluoromethylbenzenes, J. Phys. Chem. A (2009) 113 3481–3490

72.    M. Abu-samha, K. J. Børve, A. Lindblad, H. Bergersen, M. Winkler, J. Harnes, G. Öhrwall, O. Björneholm, S. Svensson, and L. J. Sæthre, The local structure of small water clusters: imprints on the core-level photoelectron spectrum. J. Phys. B: At. Mol. Opt. Phys. (2009) 42  055201.

71.    J. Harnes, M. Abu-samha, M. Winkler, H. Bergersen, L. J. Sæthre and K. J. Børve, Neutral CH3Cl and CH3Br clusters studied by x-ray photoelectron spectroscopy and modeling: Insight to intermolecular interactions and structure. J. Electron Spectrosc. Relat. Phen. (2008) 166-167, 53-64.

70.    M. Abu-samha and K. J. Børve, Surface relaxation in water clusters: Evidence from theoretical analysis of the oxygen 1s photoelectron spectrum. J. Chem. Phys. (2008) 128, 154710.

69.    S.L.Sorensen, K.J.Børve, R.Feifel, A. de Fanis and K.Ueda, The O1s photoelectron spectrum of molecular oxygen revisited. J. Phys. B: At. Mol. Opt. Phys. (2008) 41, 095101.

68.    T H Andersen, M G Zahl, I-H Svenum, K J Børve, A. Borg; and L J Sæthre, Chemisorption of 1,1-dichloroethene on the Si(111)-7x7 surface. Surface Science (2007) 601, 5510-5514.

67.    M. Abu-samha, K. J. Børve, J. Harnes, and H. Bergersen. What can C1s photoelectron spectroscopy tell about structure and bonding in clusters of methanol and methyl chloride? J. Phys. Chem. A (2007) 111 8903-8909.

66.    M. Sparta, K. J. Børve, and V. R. Jensen, Activity of Rhodium-Catalyzed Hydroformylation: Added Insight and Predictions from Theory.  J. Am. Chem. Soc.  (2007) 129  8487 -8499.

65.    V. Myrseth, , L. J. Sæthre, K. J. Børve, and T. D. Thomas, The Substituent Effect of the Methyl Group. Carbon 1s Ionization Energies, Proton Affinities, and Reactivities of the Methylbenzenes. J. Org. Chem. (2007) 72, 5715 -5723.

64.    T. D. Thomas, L. J. Sæthre, and K. J. Børve, Effects of molecular conformation on inner-shell ionization energies. Phys. Chem. Chem. Phys. (2007) 9, 719 – 724.

63.    H. Bergersen, M. Abu-samha, A. Lindblad, R. R. T. Marinho, G. Öhrwall, M. Tchaplyguine, K. J. Børve, S. Svensson, and O. Björneholm, Two size regimes of methanol clusters produced by adiabatic expansion. J. Chem. Phys. 125 (2006)184303.

62.    M. Abu-samha and K. J. Børve, Franck-Condon transitions in a system with large-amplitude anharmonic vibrations coupled to a harmonic-oscillator bath: Application to the C 1s photoelectron spectrum of ethanol. Phys. Rev. A. 74 (2006) 042508.

61.    M. Sparta, K. J. Børve, and V. R. Jensen. Structure and Stability of Networked Metallofullerenes of the Transition Metals. J. Phys. Chem. A 110 (2006) 11711-11716.

60.    H. Bergersen, M. Abu-samha, A. Lindblad, R. R.T. Marinho, D. Céolin, G. Öhrwall, L. J. Sæthre, M. Tchaplyguine, K. J. Børve, S. Svensson and O. Björneholm. First observation of vibrations in core-level photoelectron spectra of free neutral molecular clusters. Chem. Phys. Lett. 429 (2006) 109-113.

59.    M. Abu-samha, K. J. Børve, L. J. Sæthre, G. Öhrwall, H. Bergersen, T. Randers, O. Björneholm, and M. Tchaplyguine. Lineshapes in carbon 1s photoelectron spectra of methanol clusters. Phys. Chem. Chem. Phys. 8 (2006) 2473 - 2482.

58.    Sparta, M.; Jensen, V. R.; Børve, K. J.. Structure and stability of substitutional metallofullerenes of the first-row transition metals. Fullerenes Nanotubes and Carbon Nanostructures. 14 (2006) 269-278.

57.    Loboda, O.; Jensen, V. R.; Børve, K. J.. Multiple additions of palladium to C60. Fullerenes Nanotubes and Carbon Nanostructures. 14 (2006) 365 - 371.

56.    T.X. Carroll, T. D. Thomas, H. Bergersen, K. J. Børve, and L J. Sæthre, Fluorine as a pi donor. Carbon 1s photoelectron spectroscopy and proton affinities of fluorobenzenes. J. Org. Chem. 71 (2006) 1961-1968.

55.    H. Bergersen, M. Abu-samha, J. Harnes, O. Björneholm, S. Svensson, L. J. Sæthre, and K. J. Børve, Size of neutral argon clusters from core photoelectron spectroscopy. Phys. Chem. Chem. Phys. 8 (2006) 1891-1898.

54.    S. Lillehaug, V. R. Jensen and K. J. Børve, Catalytic Dehydrogenation of Ethane over Mononuclear Cr(III) Surface Sites on Silica. Part II. C–H activation by oxidative addition. Journal of Physical Organic Chemistry 19 (2006) 25-33.

53.    M. Abu-samha, K. J. Børve, L. J. Sæthre, and T. D. Thomas, Conformational Effects in Inner-Shell Photoelectron Spectroscopy of Ethanol. Physical Review Letters 95 (2005) 103002.

52.    T. D. Thomas, L. J. Sæthre, K. J. Børve, M. Gundersen and E. Kukk, Reactivity and core-ionization energies in conjugated dienes. Carbon 1s photoelectron spectroscopy of 1,3-pentadiene. Journal of Physical Chemistry A 109 (2005) 5085-5092.

51.    S. Lillehaug, K. J. Børve, M. A. Sierka and J. Sauer Catalytic Dehydrogenation of Ethane over Mononuclear Cr(III) Surface Sites on Silica. Part I. C–H activation by σ-bond metathesis. Journal of Physical Organic Chemistry 17 (2004) 990-1006.

50.    V. M. Oltedal, K. J. Børve, L. J. Sæthre, T. D. Thomas, J. D. Bozek and E. Kukk Carbon 1s photoelectron spectroscopy of six-membered cyclic hydrocarbons. Phys. Chem. Chem. Phys. 6 (2004) 4254-4259.

49.    T. D. Thomas, L. J. Sæthre, K. J. Børve, V. M. Oltedal, J. D. Bozek, M. Huttula, and E. Kukk Carbon 1s photoelectron spectroscopy of halomethanes. Effects of electronegativity, hardness, charge distribution, and relaxation. Journal of Physical Chemistry A 108 (2004) 4983-4990.

48.    S. Boitsov, K. J. Børve, S. Rayyan, K. W. Törnroos and J. Songstad, Conductivity studies in benzotrifluoride. Journal of Molecular Liquids 103-104 (2003) 221-233.

47.    V. Myrseth, K. J. Børve L. J. Sæthre, K. Wiesner, M. Bässler and S. Svensson, Vibrational structure and vibronic coupling in the carbon 1s photoelectron spectra of benzene and deuterobenzene. Phys. Chem. Chem. Phys. 4 (2002) 5937 - 5943.

46.    A. Giertz, M. Bäßler, O. Björneholm, H. Wang, R. Feifel, C. Miron, L. Karlsson, S. Svensson, K. J. Børve, and L. J. Sæthre, High Resolution C1s and S2p Photoelectron Spectra of Thiophene. J. Chem. Phys. 117 (2002) 7587-7592.

45.    T. Karlsen, K. J. Børve L. J. Sæthre, K. Wiesner, M. Bässler and S. Svensson, Toward the spectrum of free polyethylene:  Linear alkanes studied by carbon 1s photoelectron spectroscopy and theory. J. Am. Chem. Soc. 124 (2002) 7866-7873.

44.    T. X. Carroll, K. J. Børve, L. J. Sæthre, J. D. Bozek, E. Kukk, J. A. Hahne and T. D. Thomas, Carbon 1s photoelectron spectroscopy of CF4 and CO. Search for chemical effects on the carbon 1s hole-state lifetime. J. Chem. Phys. 116 (2002) 10221-10228.

43.    Ø. Espelid and K. J. Børve, Molecular-Level Insight into Cr/Silica Phillips- type Catalysts. Polymerization-Active Dinuclear Chromium Sites. J. Catal. 206 (2002) 331-338.

42.    A. Giertz, K. J. Børve, M. Bäßler, K. Wiesner, S. Svensson, L. Karlsson, and L. J. Sæthre, Vibrationally Resolved Photoelectron Spectra of the Carbon 1s and Nitrogen 1s Shells in Hydrogen Cyanide. Chem. Phys. 277 (2002) 83-90.

41.    V.R. Jensen and K.J. Børve, Reduction of chromium in ethylene polymerization using bis(imido)chromium(VI) catalyst precursors. Chem. Commun. (2002) 542-3.

40.    Ø. Espelid and K. J. Børve, Molecular-Level Insight into Cr/Silica Phillips’ type Catalysts. Polymerization-Active Mononuclear Chromium Sites. J. Catal. 205 (2002) 366-374.

39.    Ø. Espelid and K. J. Børve, Theoretical Analysis of CO Adsorption on the Reduced Cr/Silica System. J. Catal. 205 (2002) 177-190.

38.    L. J. Sæthre, N. Berrah, J. D. Bozek, K. J. Børve, T. X. Carroll, E. Kukk, G. L. Gard, R. Winters and T.D. Thomas, Chemical Insights from High-Resolution Photoelectron Spectroscopy and ab initio Theory: Propyne, Trifluoropropyne and Ethynylsulfur pentafluoride. J. Am. Chem. Soc. 123 (2001) 10729-10737.

37.    T. Karlsen, L. J. Sæthre, K. J. Børve, N. Berrah, E. Kukk, J. D. Bozek, T. X. Carroll, and T.D. Thomas, Vibrational structure and vibronic coupling in the carbon 1s photoelectron spectra of ethane and deuteroethane. J. Phys. Chem. A 105 (2001) 7700-7706.

36.    Ø. Espelid and K. J. Børve, Theoretical Analysis of d-d Spectra of the Reduced Cr/Silica System. Catal. Lett. 75 (2001) 49-56.

35.    T. Karlsen, K. J. Børve and L. J. Sæthre, Second-Order Møller-Plesset Perturbation Theory for Computing Molecular-Field Splitting. Application to the S2p3/2 Level in C2H2n+1SF5, n=0,1, and 2. Chem. Phys. 270 (2001) 55-65.

34.    V.R. Jensen and K.J. Børve, A theoretical investigation of bis(imido)chromium(VI) cations as polymerization catalysts. Organometallics 20 (2001) 616-626.

33.    K.J. Børve, L.J. Sæthre, J.D. Bozek, T. X. Carroll, and T.D. Thomas, Vibronic Coupling in the Carbon 1s Photoelectron Spectrum of HCCH and DCCD. Phys. Rev. A. 63 (2001) 012506-1-14

32.    Ø. Espelid and K.J. Børve, Theoretical Models of Ethylene Polymerization over a Mononuclear Chromium(II)/Silica Site. J. Catal. 195 (2000) 125-139.

31.    K.I. Doudin, R.K. Berge, K.J. Børve, J. Songstad, and K.W. Törnroos, 2,2’-Selenobis(acetic acid), Se(CH2C(O)OH)2; An Old Compound with a Novel Structure. J. Mol. Struc. 554 (2000) 149-161.

30.    K.J. Børve and T.D. Thomas, Calculation of Initial-State Effects on Inner-Shell Ionization Energies. J. Electron Spec. Rel. Phen. 107 (2000) 155-161.

29.    T. Karlsen and K.J. Børve, Evidence of Fermi Resonance in Core-ionized Methane. J. Chem. Phys. 112, (2000) 7986-7991.

28.    T. Karlsen and K.J. Børve, Accurate and Approximate Calculations of Franck-Condon Intensities in the Carbon 1s Photoelectron Spectrum of Methane. J. Chem. Phys. 112, (2000) 7979-7985.

27.    V.R. Jensen, K. Angermund, P.W. Jolly, and K.J. Børve, Activity Of Homogeneous Chromium(III)-Based Alkene Polymerization Catalysts: The Lack of Importance of the Barrier to Ethylene Insertion. Organometallics 19 (2000) 403-410.

26.    K.J. Børve and T.D. Thomas, Molecular-Field Splitting of the 2p3/2 Level in Second-Row Atoms - A Theoretical Study of Phosphine and Phosphorus Trifluoride. J. Chem. Phys. 111 (1999) 4478-4486.

25.    K.J. Børve, L.J. Sæthre, J.D. Bozek, J. True, and T.D. Thomas, Molecular-field splitting and vibrational structure in the phosphorus 2p photoelectron spectrum of PF3. J. Chem. Phys. 111 (1999) 4472-4477.

24.    K.J. Børve, L.J. Sæthre and S. Svensson, Molecular-field splitting in SCl2 and S(CH3)2. Chem. Phys. Lett. 310 (1999) 439-444.

23.    K. Torskangerpoll, K.J. Børve, Ø.M. Andersen, and L.J. Sæthre, Color and substitution pattern in anthocyanidins. A combined quantum chemical - chemometrical approach. Spectrochim. Acta Part A 55 (1999) 761-771.

22.    K. Todnem, K.J. Børve, and M. Nygren, Molecular adsorption of methane and methyl onto MgO(100). An embedded-cluster study. Surface Science 42 (1999) 296-307.

21.    V.R. Jensen and K.J. Børve, An investigation of the quantum chemical description of the ethylenic double bond in reactions. Part II. Insertion of ethylene into a titanium-carbon bond.  J. Comput. Chem. 19 (1998) 947-960.

20.    Ø. Espelid, K.J. Børve and V.R. Jensen, Structure and Thermodynamics of Gaseous Oxides, Hydroxides and mixed Oxo-hydroxides of Chromium, CrOm(OH)n. A Computational Study. J. Phys. Chem. A 102 (1998) 10414-10423.

19.    Ø. Espelid and K.J. Børve, Accurate enthalpies of formation for CrX, X=O, OH, F. A computational study. J. Phys. Chem. A 101 (1997) 9449-9456.

18.    K.J. Børve, V.R. Jensen, T. Karlsen, J.-A. Støvneng and O. Swang, Evaluation of PM3(tm ) as a geometry generator in theoretical studies of transition-metal based catalysts for polymerizing olefins. J. Mol. Model. 3 (1997) 193-202.

17.    V.R. Jensen and K.J. Børve, Quantum chemical investigation of ethylene insertion into the Cr-CH3 bond in CrCl(H2O)CH3+ as a model of homogeneous ethylene polymerization. Organometallics 16 (1997) 2514-2522.

16.    M.F. Siggel, C.Field, L.J. Sæthre, K.J. Børve and T.D. Thomas, High resolution photoelectron spectroscopy of sulfur 2p electrons in H2S, SO2, CS2, and OCS. J. Chem. Phys. 105 (1996) 9035-9.

15.    K.J. Børve, On the calculation of molecular field splitting in S2p photoelectron spectra. Chem. Phys. Lett. 262 (1996) 801-6.

14.    K.J. Børve and V.R. Jensen, An investigation of the quantum chemical description of the ethylenic double bond in reactions. Part I. The electrophilic addition of hydrochloric acid to ethylene. J. Chem. Phys. 105 (1996) 6910.

13.    B. Alsberg, V.R. Jensen, and K.J. Børve, The use of multivariate methods in the analysis of calculated reaction pathways. J. Comput. Chem. 17 (1996) 1197-1216.

12.    G.M. Førland, T. Rahman, H. Høiland and K.J. Børve, Adsorption of sodium dodecyl sulfate and butanol onto acidic and basic alumina. J. Colloid Interface Sci. 182 (1996) 348-55.

11.    G.M. Førland, K.J. Børve, H. Høiland and A. Skauge, Adsorption of short chain alcohols from decane solutions onto kaolinite. J. Colloid Interface Sci. 171 (1995) 261.

10.    V.R. Jensen, K.J. Børve, N. Westberg and M. Ystenes, Titanium-ethylene complexes proposed to be intermediates in Ziegler-Natta catalysis. Can they be detected through vibrational spectroscopy? Organometallics 14 (1995) 4349-58.

9.      V.R. Jensen, K.J. Børve and M. Ystenes, The Ziegler-Natta ethylene insertion reaction for a five-coordinate titanium chloride complex bridged to an aluminum hydride cocatalyst. J. Am. Chem. Soc. 117 (1995) 4109.

8.      K.J. Børve and J.P. Hansen, Electron capture from the light noble gases. J. Phys. B: At. Mol. Opt. Phys. 26 (1993) L677.

7.      K.J. Børve and J.P. Hansen, On the cluster-size dependence of electron capture cross sections in ion-cluster collisions. Z. Phys. D25 (1993) 247.

6.      K.J. Børve, Molecular adsorption of NH3 on MgO (001) and hydrogen abstraction from NH3 on gaseous LiO and Li-doped MgO (001). A computational study. J. Chem. Phys. 96 (1992) 6281.

5.      K.J. Børve, Methane dissociation on a nonplanar MgO (001) surface. J. Chem. Phys. 95 (1991) 4626.

4.      K.J. Børve and L.G.M. Pettersson, Hydrogen Abstraction from Methane on an MgO (001) surface. J. Phys. Chem. 95 (1991) 7401.

3.      K.J. Børve and L.G.M. Pettersson, Gas-Phase Hydrogen Abstraction from Methane Using Metal Oxides. Theoretical Study. J. Phys. Chem. 95 (1991) 3214.

2.      K.J. Børve and P.E.M. Siegbahn, Theoretical cluster-model study of line-broadening effects in core-level spectra. Phys. Rev. B43 (1991) 9413.

1.      K.J. Børve and P.E.M. Siegbahn, A note on the electronic structure of O2-. Theor. Chim. Acta 77 (1990) 409.