Basically all master’s degree projects are related to either industrial or enzymatic catalysis. Even if the main tool of the research group is quantum chemistry and molecular modeling, it is possible to define combined theoretical/experimental projects and even pure experimental projects within synthesis and testing of catalysts.
Project theme: Industrial catalysis
Our studies of catalytic reactions focus on application and refinement of natural gas. Most of the Norwegian natural gas is currently exported and used as a source of heat. However, natural gas is also a valuable raw material for the production of everything from plastics to bioproteins. In the research group we investigate the complete spectrum of the natural gas value chain, from the activation (dehydrogenation) of the alkanes present in the raw natural gas, to the further application of the resulting alkenes in metathesis (to other alkenes, natural products, drugs, fine chemicals and polymers) and polymerization (to plastics). We work to uncover reaction mechanisms as well as to predict and develop new catalysts with desired activity and selectivity. The group is also involved in development of methods and tools for prediction of catalysts.
Methods used in projects on industrial catalysis
Methods of computational chemistry
Even if the computational tools used may span from classical (Newtonian) to quantum mechanical descriptions of the chemical systems, our most important methods are those of quantum, in particular density functional theory (DFT). We normally use existing software and programs (e.g., Gaussian and NWChem) to conduct the quantum chemical calculations. In projects on development of tools for prediction of new catalysts we focus on use of genetic algorithms for in silico “Darwinian” development of more active and selective compounds. It is possible to define projects exclusively devoted to method development and programming.
Example of title of doctoral thesis involving computational methods:
”Metallofullerenes of the Transition Metals: Theoretical Investigation of Structures and Chemical Properties”
We work with catalysts in which the active centers consist of transition metal atoms bound to one or more organic ligands. Most such organometallic complexes are sensitive to air and moisture and the syntheses are conducted under inert atmosphere (argon), either in glove boxes or by using so-called Schlenk-technique.
Example of title of master’s thesis involving both experimental and computational methods:
”Design and Synthesis of Ruthenium based Olefin Metathesis Catalysts”
Project theme: Enzymatic catalysis – amino acid hydroxylase
The group focuses on activation of dioxygen in iron-dependent enzymes. More specifically, we focus on investigation of the mechanism of iron-catalyzed hydroxylases, in close collaboration with the group of Prof. Aurora Martinez (Department of Biomedicine). The goal is to use the mechanistic insight in theory-supported development of drugs, i.e., in silico drug design. Development of drugs is important since mutations in the iron-based hydroxylase enzymes are associated with a series of illnesses, among them phenylketonuria and Parkinson’s disease.
Methods used in projects on enzyme catalysis
The computational tools may span from classical (Newtonian) to quantum mechanical descriptions of the systems. Hybrid methods in which different parts of the system is described by different approximations (classical or quantum), may also be used. The research group itself is not conducting experiments within enzyme catalysis, but works closely with a group (Prof. Aurora Martinez) that does.
Example of title of master’s thesis involving classical mechanics and dynamics:
”Development of Starting Structures for QM/MM Simulations of the Catalytic Domain of Human Phenylalanine Hydroxylase using Molecular Dynamics”.
Example of title of master’s thesis involving both quantum chemistry and experimental studies:
”Theoretical and Experimental Vibrational Spectroscopy Studies of (6R)-L-Erythro-5,6,7,8 – Tetrahydrobiopterin and Its Interaction with Phenylalanine Hydroxylase”.
Example of title of doctoral thesis involving quantum chemistry:
”Mechanistic Investigation of Aromatic Amino Acid Hydroxylases”.
Previous master’s thesis projects
- Design and Synthesis of Ruthenium based Olefin Metathesis Catalysts.
- Development of Starting Structures for QM/MM Simulations of the Catalytic Domain of Human Phenylalanine Hydroxylase using Molecular Dynamics.
- Theoretical and Experimental Vibrational Spectroscopy Studies of (6R)-L-Erythro-5,6,7,8 – Tetrahydrobiopterin and Its Interaction with Phenylalanine Hydroxylase.
- 2019. Green Solvent for the Synthesis of Linear α-Olefins from Fatty Acids. ACS Sustainable Chemistry and Engineering. 7: 4903-4911. doi: 10.1021/acssuschemeng.8b05523
- 2019. Benefit of a hemilabile ligand in deoxygenation of fatty acids to 1-alkenes. Faraday discussions. doi: 10.1039/C9FD00037B
- 2019. DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules. Journal of Chemical Information and Modeling. 59: 4077-4082. doi: 10.1021/acs.jcim.9b00516
- 2019. Supported Ru Olefin Metathesis Catalysts via a Thiolate Tether. Dalton Transactions. 48: 2886-2890. doi: 10.1039/C8DT04592E
- 2018. Bimolecular Coupling as a Vector for Decomposition of Fast-Initiating Olefin Metathesis Catalysts. Journal of the American Chemical Society. 140: 6931-6944. doi: 10.1021/jacs.8b02709
- 2018. Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction. Chemistry - A European Journal. 24: 5082-5085. doi: 10.1002/chem.201705439
- 2018. Selective production of linear α-olefins via catalytic deoxygenation of fatty acids and derivatives. Catalysis science & technology. 8: 1487-1499. doi: 10.1039/c7cy02580g
- 2018. Rapid decomposition of olefin metathesis catalysts by a truncated N-heterocyclic carbene: Efficient catalyst quenching and n-heterocyclic carbene vinylation. ACS Catalysis. 8: 11822-11826. doi: 10.1021/acscatal.8b03123
- 2017. Decomposition of Olefin Metathesis Catalysts by Br?nsted Base: Metallacyclobutane Deprotonation as a Primary Deactivating Event. Journal of the American Chemical Society. 139: 16446-16449. doi: 10.1021/jacs.7b08578
- 2017. A Heterogeneous Catalyst for the Transformation of Fatty Acids to α-Olefins. ACS Catalysis. 7: 2543-2547. doi: 10.1021/acscatal.6b03460
- 2017. The Mechanism of Rh-Catalyzed Transformation of Fatty Acids to Linear Alpha olefins. Inorganics. 5. doi: doi:10.3390/inorganics5040087
- 2017. Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization. Journal of the American Chemical Society. 139: 16609-16619. doi: 10.1021/jacs.7b07694
- 2017. Pyridine-Stabilized Fast-Initiating Ruthenium Monothiolate Catalysts for Z-Selective Olefin Metathesis. Organometallics. 36: 3284-3292. doi: 10.1021/acs.organomet.7b00441
- 2016. Palladium precatalysts for decarbonylative dehydration of fatty acids to linear alpha olefins. ACS Catalysis. 6: 7784-7789. doi: 10.1021/acscatal.6b02460
- 2016. Sterically (un)encumbered mer-tridentate N-heterocyclic carbene complexes of titanium(IV) for the copolymerization of cyclohexene oxide with CO2. Dalton Transactions. 45: 14734-14744. doi: 10.1039/c6dt01706a
- 2016. Phosphine-based Z-selective ruthenium olefin metathesis catalysts. Organometallics. 35: 1825-1837. doi: 10.1021/acs.organomet.6b00214
- 2016. Vi trenger en mer ansvarlig forskning. Forskning.no : nettavis med nyheter fra norsk og internasjonal forskning. Published 2016-04-29.
- 2016. Computer-aided molecular design of imidazole-based absorbents for CO2 capture. International Journal of Greenhouse Gas Control. 49: 55-63. doi: 10.1016/j.ijggc.2016.02.023
- 2015. Integration of ligand field molecular mechanics in Tinker. Journal of Chemical Information and Modeling. 55: 1282-1290. doi: 10.1021/acs.jcim.5b00098
- 2015. Ring closure to form metal chelates in 3D fragment-based de novo design. Journal of Chemical Information and Modeling. 55: 1844-1856. Published 2015-09-01. doi: 10.1021/acs.jcim.5b00424
- 2015. Evolutionary de novo design of phenothiazine derivatives for dye-sensitized solar cells. Journal of Materials Chemistry A. 3: 9851-9860. doi: 10.1039/c5ta00625b
- 2014. Automated design of realistic organometallic molecules from fragments. Journal of Chemical Information and Modeling. 54: 767-780. doi: 10.1021/ci4007497
- 2014. Automated building of organometallic complexes from 3D fragments. Journal of Chemical Information and Modeling. 54: 1919-1931. doi: 10.1021/ci5003153
- 2014. Neutral nickel ethylene oligo- and polymerization catalysts: Towards computational catalyst prediction and design. Chemistry - A European Journal. 20: 7962-7978. doi: 10.1002/chem.201304889
- 2014. Theory-assisted development of a robust and Z-selective olefin metathesis catalyst. Dalton Transactions. 43: 11106-11117. doi: 10.1039/c4dt00409d
- 2013. Complete reaction pathway of ruthenium-catalyzed olefin metathesis of ethyl vinyl ether: kinetics and mechanistic insight from DFT. Organometallics. 32: 2099-2111. doi: 10.1021/om301192a
- 2013. Simple and highly Z‑selective ruthenium-based olefin metathesis catalyst. Journal of the American Chemical Society. 135: 3331-3334. doi: 10.1021/ja311505v
- 2013. Accurate metal-ligand bond energies in the (2)-C2H4 and (2)-C-60 complexes of Pt(PH3)(2), with application to their Bis(triphenylphosphine) analogues. Molecular Physics. 111: 1599-1611. doi: 10.1080/00268976.2013.809489
- 2012. An evolutionary algorithm for de Novo optimization of functional transition metal compounds. Journal of the American Chemical Society. 134: 8885-8895. doi: 10.1021/ja300865u
- 2012. Striking a compromise: polar functional group tolerance versus insertion barrier height for olefin polymerization catalysts. Organometallics. 31: 6022-6031. doi: 10.1021/om3000828
- 2012. The nature of the barrier to phosphane dissociation from grubbs olefin metathesis catalysts. European Journal of Inorganic Chemistry. 2012: 1507-1516. doi: 10.1002/ejic.201100932
- 2012. The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase. Dalton Transactions. 41: 5526-5541. doi: 10.1039/c2dt12232d
- 2011. Neutral Nickel Oligo- and Polymerization Catalysts: The Importance of Alkyl Phosphine Intermediates in Chain Termination. Chemistry - A European Journal. 17: 14628-14642. Published 2011-12-16. doi: 10.1002/chem.201101152
- 2011. Modeling of chemical reactions and catalysis. META. 3. 19-21.
- 2011. Influence of multidentate N-donor ligands on highly electrophilic zinc initiator for the ring-opening polymerization of epoxides. Journal of Organometallic Chemistry. 696: 1691-1697. doi: 10.1016/j.jorganchem.2011.02.015
- 2011. Nature of the Transition Metal-Carbene Bond in Grubbs Olefin Metathesis Catalysts. Organometallics. 30: 3522-3529. doi: 10.1021/om200181y
- 2011. Synthesis and stability of homoleptic metal(III) tetramethylaluminates. Journal of the American Chemical Society. 133: 6323-6337. doi: 10.1021/ja2001049
- 2011. Substrate Hydroxylation by the Oxido-Iron Intermediate in Aromatic Amino Acid Hydroxylases: A DFT Mechanistic Study. European Journal of Inorganic Chemistry. 17. 2720-2732. doi: 10.1002/ejic.201001218
- 2011. Formation of the Iron-Oxo Hydroxylating Species in the Catalytic Cycle of Aromatic Amino Acid Hydroxylases. Chemistry - A European Journal. 17: 3746-3758. doi: 10.1002/chem.201002910
- 2010. On the nature of the active site in ruthenium olefin coordination-insertion polymerization catalysts. Journal of Molecular Catalysis A: Chemical. 324: 64-74. doi: 10.1016/j.molcata.2010.03.023
- 2010. The aromatic amino acid hydroxylase mechanism: A perspective from computational chemistry. Advances in Inorganic Chemistry. 62: 437-500. doi: 10.1016/S0898-8838(10)62011-9
- 2010. Water dissociation and dioxygen binding in phenylalanine hydroxylase. European Journal of Inorganic Chemistry. 3. 351-356. doi: 10.1002/ejic.200900489
- 2009. Metal–ligand bond strengths of the transition metals. A challenge for DFT. Journal of Physical Chemistry A. 113: 11833-11844. doi: 10.1021/jp902940c
- 2009. Synthesis of a new bidentate NHC–Ag(I) complex and its unanticipated reaction with the Hoveyda–Grubbs first generation catalyst. Tetrahedron. 65: 7186-7194. doi: 10.1016/j.tet.2009.05.095
- 2007. Green and efficient synthesis of bidentate Schiff base Ru catalysts for olefin metathesis. Journal of Organic Chemistry. 72: 3561-3564. doi: 10.1021/jo070164z
- 2007. The first imidazolium-substituted metal alkylidene. Organometallics. 26: 4383-4385. doi: 10.1021/om700590v
- 2007. Ruthenium alkylidene complexes of Chelating amine Ligands. Organometallics. 26: 5803-5814. doi: 10.1021/om070219nS0276-7333(07)00219-1
- 2007. Activity of rhodium-catalyzed hydroformylation: Added insight and predictions from theory. Journal of the American Chemical Society. 129: 8487-8499. doi: 10.1021/ja070395n
- 2006. Site epimerization in ansa-zirconocene polymerization catalysts. Journal of Organometallic Chemistry. 691: 4367-4378. doi: 10.1016/j.jorganchem.2006.01.019
- 2006. 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: 25-33. doi: 10.1002/poc.990
- 2006. Multiple additions of palladium to C-60. Fullerenes, nanotubes, and carbon nanostructures. 14: 365-371. doi: 10.1080/15363830600665672
- 2006. Quantitative structure-activity relationships of ruthenium catalysts for olefin metathesis. Journal of the American Chemical Society. 128: 6952-6964. doi: 10.1021/ja060832i
- 2006. Structure and stability of networked metallofullerenes of the transition metals. Journal of Physical Chemistry A. 110: 11711-11716. doi: 10.1021/jp064071h
- 2006. Structure and stability of substitutional metallofullerenes of the first-row transition metals. Fullerenes, nanotubes, and carbon nanostructures. 14: 269-278. doi: 10.1080/15363830600663974
- 2005. A novel efficient deoxygenation process for N-heteroarene N-oxides. Journal of Organic Chemistry. 70: 3218-3224.
- 2005. Synthesis of methoxy-substituted phenols by peracid oxidation of the aromatic ring. Journal of Organic Chemistry. 70: 7290-7296.
- 2005. Unusual temperature effects in propene polymerization using stereorigid zirconocene catalysts. ChemPhysChem. 6: 1929-1933. Published 2005-08-01. doi: 10.1002/cphc.200400581
- 2005. DFT investigation of the single-center, two-state model for the broken rate order of transition metal catalyzed olefin polymerization. Macromolecules. 38: 10266-10278.
- 2005. The reaction mechanism of phenylalanine hydroxylase. A question of coordination. Pteridines. 16: 27-34.
- 2004. Utvikling og evaluering av ny kollokvieordning i Grunnstoffenes kjemi (KJEM120). UPED-skrift. 2. 57-70.
- 2004. Ethene copolymerization with trialkylsilyl protected polar norbornene derivates. Macromolecular Chemistry and Physics. 205: 308-318. Published 2004-02-03.
- 2003. Theoretical Investigation of the Low-Energy States of CpMoCl(PMe3)2 and Their Role in the Spin-Forbidden Addition of N2 and CO. Journal of Physical Chemistry A. 107: 1424-1432.
- 2003. Theoretical investigation of the low-energy states of CpMoCl(PMe3)2 and their role in the spin-forbidden addition of N2 and CO. Journal of Physical Chemistry A. 107: 1424-1432. Published 2003-03-06.
- 2002. Reduction of chromium in ethylene polymerization using bis(imido)chromium(VI) catalyst precursors. Chemical Engineering Communications. 542-543.
- 2001. A theoretical investigation of bis(imido)chromium(VI) cations as polymerization catalysts. Organometallics. 20: 616-626.
- 2000. Activity of Homogenous Cromium(III)-Based Alkene Polymerization Catalysts: The Lack of Importance of the Barrier to Ethylene Insertion. Organometallics. 19: 403-410.
- 1998. Structure and thermodynamics of Gaseous Oxides, Hydroxides and mixed Oxo-hydroxides of Chromium, CrOm/(OH)n. Journal of Physical Chemistry A. 102: 10414-10423.
- 1998. Molecular modeling of metal-catalyzd reactions. Kjemi. 10: 22-27.
- 1998. An investigation of the quantum chemical description of the ethylenic double bond in reactions. Part II Insertion of ethylene into a titanium-carbo bond. Journal of Computational Chemistry. 19: 947-947.
- 1997. Evaluation of PM3(tm ) as a geometry generator in theoretical studies of transition-metal based catalysts for polymerizing olefins. Journal of Molecular Modeling. 3: 193-202. Published 1997-04-25.
- 1997. Quantum chemical investigation of ethylene insertion into the Cr-CH3 bond in CrCl(H2O)CH3+ as a model of homogeneous ethylene polymerization. Organometallics. 16: 2514-2522.
- 1996. The use of multivariate methods in the analysis of calculated reaction pathways. Journal of Computational Chemistry. 17: 1197-1216.
- 1996. An investigation of the quantum chemical description of the etylenic double bond in reactions. Part I. The electrophilic addition of hydrocloric acid to ethylene. Journal of Chemical Physics. 105: 6910.
- 1995. Titanium-Ethylene Complexes Proposed to be Intermediates in Ziegler-Natta Catalysis. Can they be detected through Vibrational Spectroscopy? Organometallics. 14: 4349-4358.
- 1995. The Ziegler-Natta Ethylene Insertion Reaction For a Five-Coordinate Titanium Chloride Complex Bridged to an Aluminium Hydride Cocatalyst. Journal of the American Chemical Society. 117: 4109-4117.
- 1995. Raman spectroscopic and ab initio quantum chemical investigations of molecules and complex ions in the molten system CsCl-NbCl%f-NbOCl%d. Inorganic Chemistry. 34: 4360-4369.
- 1995. Raman spectroscopic and ab initio quantum chemical investigations of molecules and complex ions in the molten system CsCl-NbCl%f-NbOCl%d. Inorganic Chemistry. 34: 4360-4369.
- 1994. Studier av kjemiske reaksjonsmekanismer på Paragon. MPP-nytt. Mai. 8-9.
- 2015. Evolution inspector: Interactive visual analysis for evolutionary molecular design. Poster abstracts, pages 219-220. In:
- 2015. Proceedings of the IEEE Conference on Visual Analytics Science and Technology. IEEE. 224 pages. ISBN: 978-1-4673-9783-4.
- 2010. The aromatic amino acid hydroxylase mechanism: a perspective from computational chemistry. 62, pages 437-500. In:
- 2010. Theoretical and Computational Inorganic Chemistry. Elsevier. 500 pages. ISBN: 978-0-12-380874-5.