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Vidar Remi Jensen's picture

Vidar Remi Jensen

Professor
  • E-mailVidar.Jensen@uib.no
  • Phone+47 55 58 34 89+47 936 07 809
  • Visitor Address
    Realfagbygget, Allégt. 41
    Room 
    2040
  • Postal Address
    Postboks 7803
    5020 BERGEN

Thematic areas for master thesis projects

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”

 

Experimental methods

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.

 

Academic article
  • Show author(s) (2021). Toward E-selective Olefin Metathesis: Computational Design and Experimental Realization of Ruthenium Thio-Indolate Catalysts. Topics in catalysis.
  • Show author(s) (2021). Bimolecular Coupling in Olefin Metathesis: Correlating Structure and Decomposition for Leading and Emerging Ruthenium−Carbene Catalysts. Journal of the American Chemical Society. 11072-11079.
  • Show author(s) (2020). Z-Selective Monothiolate Ruthenium Indenylidene Olefin Metathesis Catalysts. Organometallics. 397-407.
  • Show author(s) (2020). Unsaturated and Benzannulated N-Heterocyclic Carbene Complexes of Titanium and Hafnium: Impact on Catalysts Structure and Performance in Copolymerization of Cyclohexene Oxide with CO2. Molecules. 4364-4384.
  • Show author(s) (2020). Silica-supported Z-selective Ru olefin metathesis catalysts. Molecular Catalysis.
  • Show author(s) (2020). Ethylene-Triggered Formation of Ruthenium Alkylidene from Decomposed Catalyst. ACS Catalysis. 6788-6797.
  • Show author(s) (2020). Challenging Metathesis Catalysts with Nucleophiles and Brønsted Base: Examining the Stability of State-of-the-Art Ruthenium Carbene Catalysts to Attack by Amines. ACS Catalysis.
  • Show author(s) (2019). Supported Ru Olefin Metathesis Catalysts via a Thiolate Tether. Dalton Transactions. 2886-2890.
  • Show author(s) (2019). Green Solvent for the Synthesis of Linear α-Olefins from Fatty Acids. ACS Sustainable Chemistry and Engineering. 4903-4911.
  • Show author(s) (2019). DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules. Journal of Chemical Information and Modeling. 4077-4082.
  • Show author(s) (2019). Benefit of a hemilabile ligand in deoxygenation of fatty acids to 1-alkenes. Faraday discussions. 231-248.
  • Show author(s) (2018). Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction. Chemistry - A European Journal. 5082-5085.
  • Show author(s) (2018). Rapid decomposition of olefin metathesis catalysts by a truncated N-heterocyclic carbene: Efficient catalyst quenching and n-heterocyclic carbene vinylation. ACS Catalysis. 11822-11826.
  • Show author(s) (2018). Bimolecular Coupling as a Vector for Decomposition of Fast-Initiating Olefin Metathesis Catalysts. Journal of the American Chemical Society. 6931-6944.
  • Show author(s) (2017). The Mechanism of Rh-Catalyzed Transformation of Fatty Acids to Linear Alpha olefins. Inorganics.
  • Show author(s) (2017). Pyridine-Stabilized Fast-Initiating Ruthenium Monothiolate Catalysts for Z-Selective Olefin Metathesis. Organometallics. 3284-3292.
  • Show author(s) (2017). Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization. Journal of the American Chemical Society. 16609-16619.
  • Show author(s) (2017). Decomposition of Olefin Metathesis Catalysts by Br?nsted Base: Metallacyclobutane Deprotonation as a Primary Deactivating Event. Journal of the American Chemical Society. 16446-16449.
  • Show author(s) (2017). A Heterogeneous Catalyst for the Transformation of Fatty Acids to α-Olefins. ACS Catalysis. 2543-2547.
  • Show author(s) (2016). Sterically (un)encumbered mer-tridentate N-heterocyclic carbene complexes of titanium(IV) for the copolymerization of cyclohexene oxide with CO2. Dalton Transactions. 14734-14744.
  • Show author(s) (2016). Phosphine-based Z-selective ruthenium olefin metathesis catalysts. Organometallics. 1825-1837.
  • Show author(s) (2016). Palladium precatalysts for decarbonylative dehydration of fatty acids to linear alpha olefins. ACS Catalysis. 7784-7789.
  • Show author(s) (2016). Computer-aided molecular design of imidazole-based absorbents for CO2 capture. International Journal of Greenhouse Gas Control. 55-63.
  • Show author(s) (2015). Ring closure to form metal chelates in 3D fragment-based de novo design. Journal of Chemical Information and Modeling. 1844-1856.
  • Show author(s) (2015). Integration of ligand field molecular mechanics in Tinker. Journal of Chemical Information and Modeling. 1282-1290.
  • Show author(s) (2015). Evolutionary de novo design of phenothiazine derivatives for dye-sensitized solar cells . Journal of Materials Chemistry A. 9851-9860.
  • Show author(s) (2014). Theory-assisted development of a robust and Z-selective olefin metathesis catalyst. Dalton Transactions. 11106-11117.
  • Show author(s) (2014). Neutral nickel ethylene oligo- and polymerization catalysts: Towards computational catalyst prediction and design. Chemistry - A European Journal. 7962-7978.
  • Show author(s) (2014). Automated design of realistic organometallic molecules from fragments. Journal of Chemical Information and Modeling. 767-780.
  • Show author(s) (2014). Automated building of organometallic complexes from 3D fragments. Journal of Chemical Information and Modeling. 1919-1931.
  • Show author(s) (2013). Simple and highly Z‑selective ruthenium-based olefin metathesis catalyst. Journal of the American Chemical Society. 3331-3334.
  • Show author(s) (2013). Complete reaction pathway of ruthenium-catalyzed olefin metathesis of ethyl vinyl ether: kinetics and mechanistic insight from DFT. Organometallics. 2099-2111.
  • Show author(s) (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. 1599-1611.
  • Show author(s) (2012). The nature of the barrier to phosphane dissociation from grubbs olefin metathesis catalysts. European Journal of Inorganic Chemistry (EurJIC). 1507-1516.
  • Show author(s) (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. 5526-5541.
  • Show author(s) (2012). Striking a compromise: polar functional group tolerance versus insertion barrier height for olefin polymerization catalysts. Organometallics. 6022-6031.
  • Show author(s) (2012). An evolutionary algorithm for de Novo optimization of functional transition metal compounds. Journal of the American Chemical Society. 8885-8895.
  • Show author(s) (2011). Synthesis and stability of homoleptic metal(III) tetramethylaluminates. Journal of the American Chemical Society. 6323-6337.
  • Show author(s) (2011). Substrate Hydroxylation by the Oxido-Iron Intermediate in Aromatic Amino Acid Hydroxylases: A DFT Mechanistic Study. European Journal of Inorganic Chemistry (EurJIC). 2720-2732.
  • Show author(s) (2011). Neutral Nickel Oligo- and Polymerization Catalysts: The Importance of Alkyl Phosphine Intermediates in Chain Termination. Chemistry - A European Journal. 14628-14642.
  • Show author(s) (2011). Nature of the Transition Metal-Carbene Bond in Grubbs Olefin Metathesis Catalysts. Organometallics. 3522-3529.
  • Show author(s) (2011). Influence of multidentate N-donor ligands on highly electrophilic zinc initiator for the ring-opening polymerization of epoxides. Journal of Organometallic Chemistry. 1691-1697.
  • Show author(s) (2011). Formation of the Iron-Oxo Hydroxylating Species in the Catalytic Cycle of Aromatic Amino Acid Hydroxylases. Chemistry - A European Journal. 3746-3758.
  • Show author(s) (2010). On the nature of the active site in ruthenium olefin coordination-insertion polymerization catalysts. Journal of Molecular Catalysis A: Chemical. 64-74.
  • Show author(s) (2009). Synthesis of a new bidentate NHC–Ag(I) complex and its unanticipated reaction with the Hoveyda–Grubbs first generation catalyst. Tetrahedron. 7186-7194.
  • Show author(s) (2009). Metal–ligand bond strengths of the transition metals. A challenge for DFT. Journal of Physical Chemistry A. 11833-11844.
  • Show author(s) (2007). The first imidazolium-substituted metal alkylidene. Organometallics. 4383-4385.
  • Show author(s) (2007). Green and efficient synthesis of bidentate Schiff base Ru catalysts for olefin metathesis. Journal of Organic Chemistry. 3561-3564.
  • Show author(s) (2006). Structure and stability of substitutional metallofullerenes of the first-row transition metals. Fullerenes, nanotubes, and carbon nanostructures. 269-278.
  • Show author(s) (2006). Structure and stability of networked metallofullerenes of the transition metals. Journal of Physical Chemistry A. 11711-11716.
  • Show author(s) (2006). Multiple additions of palladium to C-60. Fullerenes, nanotubes, and carbon nanostructures. 365-371.
  • Show author(s) (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. 25-33.
  • Show author(s) (2005). Unusual temperature effects in propene polymerization using stereorigid zirconocene catalysts. ChemPhysChem. 1929-1933.
  • Show author(s) (2005). The reaction mechanism of phenylalanine hydroxylase. A question of coordination. Pteridines. 27-34.
  • Show author(s) (2005). Synthesis of methoxy-substituted phenols by peracid oxidation of the aromatic ring. Journal of Organic Chemistry. 7290-7296.
  • Show author(s) (2005). DFT investigation of the single-center, two-state model for the broken rate order of transition metal catalyzed olefin polymerization. Macromolecules. 10266-10278.
  • Show author(s) (2005). A novel efficient deoxygenation process for N-heteroarene N-oxides. Journal of Organic Chemistry. 3218-3224.
  • Show author(s) (2004). Utvikling og evaluering av ny kollokvieordning i Grunnstoffenes kjemi (KJEM120). UPED-skrift. 57-70.
  • Show author(s) (2004). Ethene copolymerization with trialkylsilyl protected polar norbornene derivates. Macromolecular Chemistry and Physics. 308-318.
  • Show author(s) (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. 1424-1432.
  • Show author(s) (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. 1424-1432.
  • Show author(s) (2002). Reduction of chromium in ethylene polymerization using bis(imido)chromium(VI) catalyst precursors. Chemical Engineering Communications. 542-543.
  • Show author(s) (2001). A theoretical investigation of bis(imido)chromium(VI) cations as polymerization catalysts. Organometallics. 616-626.
  • Show author(s) (2000). Activity of Homogenous Cromium(III)-Based Alkene Polymerization Catalysts: The Lack of Importance of the Barrier to Ethylene Insertion. Organometallics. 403-410.
  • Show author(s) (1998). Structure and thermodynamics of Gaseous Oxides, Hydroxides and mixed Oxo-hydroxides of Chromium, CrOm/(OH)n. Journal of Physical Chemistry A. 10414-10423.
  • Show author(s) (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. 947-947.
  • Show author(s) (1997). Quantum chemical investigation of ethylene insertion into the Cr-CH3 bond in CrCl(H2O)CH3+ as a model of homogeneous ethylene polymerization. Organometallics. 2514-2522.
  • Show author(s) (1997). Evaluation of PM3(tm ) as a geometry generator in theoretical studies of transition-metal based catalysts for polymerizing olefins. Journal of Molecular Modeling. 193-202.
  • Show author(s) (1996). The use of multivariate methods in the analysis of calculated reaction pathways. Journal of Computational Chemistry. 1197-1216.
  • Show author(s) (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. 6910.
  • Show author(s) (1995). Titanium-Ethylene Complexes Proposed to be Intermediates in Ziegler-Natta Catalysis. Can they be detected through Vibrational Spectroscopy? Organometallics. 4349-4358.
  • Show author(s) (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. 4109-4117.
  • Show author(s) (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. 4360-4369.
  • Show author(s) (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. 4360-4369.
  • Show author(s) (1994). Studier av kjemiske reaksjonsmekanismer på Paragon. MPP-nytt. 8-9.
Lecture
  • Show author(s) (2017). Sustainable Transformation of Fatty Acids to Alpha-Olefins.
  • Show author(s) (2017). Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Deactivation, Regeneration, and Isomerization.
  • Show author(s) (2017). De Novo Design of Inorganic Compounds.
  • Show author(s) (2016). Synthesis of Alpha-Olefins from Renewable Fatty Acids.
  • Show author(s) (2016). Palldium Precatalysts for Decarbonylative Dehydration of Fatty Acids to Linear Alpha Olefins.
  • Show author(s) (2016). Computational Design of Homogeneous Catalysts and Other Functional Organometallic Compounds.
  • Show author(s) (2016). Computational Design of Functional Organometallic Complexes.
  • Show author(s) (2015). microAlgae-prosjektet - kort introduksjon.
  • Show author(s) (2015). Evolutionary de novo design of absorbents for CO2 capture.
  • Show author(s) (2015). Evolutionary de novo design of absorbents for CO2 capture.
  • Show author(s) (2014). Theory-Assisted Development of Z-selective Olefin Metathesis Catalysts.
  • Show author(s) (2014). Theory-Assisted Development of Z-Selective Olefin Metathesis Catalysts.
Academic lecture
  • Show author(s) (2021). The Role of the Cyclopentadienol Ligand in Ir-catalyzed Deoxygenation of Model Lignin Bio-oil Compounds .
  • Show author(s) (2019). Toward E-selective Olefin Metathesis.
  • Show author(s) (2019). The mechanism of Ir-catalyzed reduction of phenol to benzene.
  • Show author(s) (2019). The benefit of a hemilabile ligand in deoxygenation of fatty acids to 1-alkenes.
  • Show author(s) (2019). The Life, Death, and Resurrection of Ruthenium Olefin Metathesis Catalysts.
  • Show author(s) (2019). Synergy Between Theory and Experiment: Overcoming Challenges in Ru-Catalyzed Olefin Metathesis.
  • Show author(s) (2019). Oxidation State Paradigms in Olefin Metathesis.
  • Show author(s) (2019). De Novo Design of Functional Transition-Metal Compounds.
  • Show author(s) (2018). Automated in silico design of homogeneous catalysts.
  • Show author(s) (2017). The Mechanism of Rh-Catalyzed Transformation of Fatty Acids to Alpha-olefins; A DFT-Study.
  • Show author(s) (2017). Loss and Reformation of Ruthenium Alkylidene: Connecting Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization.
  • Show author(s) (2017). De Novo Design of Inorganic Compounds.
  • Show author(s) (2017). Automated Design of Functional Organometallic Complexes.
  • Show author(s) (2016). Phosphine-Based Z-Selective Ruthenium Olefin Metathesis Catalysts.
  • Show author(s) (2016). Fast Initiating and Z-Selective Olefin Metathesis Catalysts: Yields, Functional Group Tolerance, and Application to RCM.
  • Show author(s) (2015). Theory-Assisted Design of Z-selective Olefin Metathesis Catalysts.
  • Show author(s) (2015). Phosphine-Based Z-Selective Ruthenium Olefin Metathesis Catalysts.
  • Show author(s) (2015). In Silico Design of Homogeneous Catalysts.
  • Show author(s) (2015). How to Teach Z Selectivity to Grubbs Catalysts.
  • Show author(s) (2015). How to Teach Z Selectivity to Grubbs Catalysts.
  • Show author(s) (2015). Computationally Driven Development of Z-Selective Olefin Metathesis Catalysts.
  • Show author(s) (2015). Automated design of realistic organometallic complexes and catalysts.
  • Show author(s) (2015). Automated Prediction of Optimized Ruthenium Catalysts for Olefin Metathesis.
  • Show author(s) (2015). Automated Prediction of Optimized Ruthenium Catalysts for Olefin Metathesis.
  • Show author(s) (2015). Automated Design of Homogeneous Catalysts.
  • Show author(s) (2015). Artificial Evolution of Homogeneous Catalysts.
  • Show author(s) (2014). Theory-Assisted Discovery and Development of Z-Selective Olefin Metathesis Catalyst.
  • Show author(s) (2014). Robust and Z-selective Olefin Metathesis Catalysts.
  • Show author(s) (2014). How Can Theory Help Achieve Disruptive Catalysis?
  • Show author(s) (2014). Evolutionary de novo design of absorbents for CO2 capture.
  • Show author(s) (2014). Computational Design of Organometallic Compounds: From Trial-and-Error to Automated Procedures.
  • Show author(s) (2014). Automated in Silico Design of Homogeneous Catalysts.
  • Show author(s) (2013). Z-selective ruthenium-based olefin metathesis catalysts.
  • Show author(s) (2013). Novel and Robust Z-selective Olefin Metathesis Catalysts.
  • Show author(s) (2012). Z-selective ruthenium-based catalysts for olefin metathesis.
  • Show author(s) (2012). Theory-assisted design of homogeneous catalysts: New strategies.
  • Show author(s) (2012). Simple and Highly Z-Selective Ruthenium Olefin Metathesis Catalysts.
  • Show author(s) (2011). Ruthenium Metathesis Catalysts Bearing β-Carboline Ligands.
  • Show author(s) (2011). Ruthenium Metathesis Catalysts Bearing 2-substituted β-Carboline Ligands.
  • Show author(s) (2010). The nature of the barrier to phosphine dissociation from Grubbs olefin metathesis catalysts.
  • Show author(s) (2010). The Stability of Metal(III) Tetramethylaluminates for Olefin Polymerization: a QSPR/DFT Study.
  • Show author(s) (2010). Neutral Ni oligo- and polymerization catalysts: A novel termination pathway decides the chain length.
  • Show author(s) (2010). Convenient Synthesis of Tridentate NHC Niobium (V) and Tantalum (V) Complexes and their Application in ROMP.
  • Show author(s) (2009). The polar functional group tolerance of transition metal catalysts for olefin polymerization.
  • Show author(s) (2009). The nature of the transition metal—alkylidene bond in Grubbs catalysts for olefin metathesis.
  • Show author(s) (2009). The mechanism of phosphine dissociation in Grubbs catalysts for olefin metathesis.
  • Show author(s) (2009). The Nature of the Metal—Alkylidene Bond in Grubbs Catalysts for Olefin Metathesis.
  • Show author(s) (2009). Systematic use of electronic structure theory in catalyst design.
  • Show author(s) (2009). Dioxygen in aromatic amino acid hydroxylases.
  • Show author(s) (2009). Accurate Enthalpies and Free Energies of Activation for Phosphine Dissociation in Grubbs’ Olefin Metathesis Catalysts.
  • Show author(s) (2008). Systematic use of electronic structure theory in design of new catalysts for olefin conversion.
  • Show author(s) (2008). Metal—ligand bond strengths of the transition metals. A challenge for DFT.
  • Show author(s) (2008). Mechanistic Investigation of Phenylalanine Hydroxylase.
  • Show author(s) (2008). Mechanistic Investigation of Phenylalanine Hydroxylase.
  • Show author(s) (2008). Mechanistic Investigation of Phenylalanine Hydroxylase.
  • Show author(s) (2008). Insight into the coordination-insertion copolymerization of ethylene with methyl acrylate.
  • Show author(s) (2007). Metal-ligand bond energies in eta-2-bonded metallofullerenes and metalloethylenes.
  • Show author(s) (2007). Activity of rhodium-catalyzed hydroformylation: Added insight and predictions from theory.
  • Show author(s) (2007). Activity of rhodium-catalyzed hydroformylation: Added insight and predictions from theory.
  • Show author(s) (2006). Substitutional Metallofullerenes of the d-Block Metals.
  • Show author(s) (2006). Quantitative Structure—Activity Relationships of Ruthenium Catalysts for Olefin Metathesis.
  • Show author(s) (2006). Change of spin state in organic and organometallic reactions.
  • Show author(s) (2005). Theory-based design of catalysts for olefin metathesis.
  • Show author(s) (2005). DFT-based screening of structure and stability of transition metal–doped fullerenes.
  • Show author(s) (2005). DFT-based screening of structure and stability of substitutionally doped metallofullerenes.
  • Show author(s) (2003). The Low Energy States of CpMoCl(PMe3)2 and Their Role in the Spin Forbidden Addition of N2 and CO.
  • Show author(s) (2003). Organometallic Reactions Involving Open-Shell Systems and Spin State Changes: Spin Acceleration Effects and the Explicit Calculation of Minimum Energy Crossing Points.
  • Show author(s) (2003). Organometallic Reactions Involving Open-Shell Systems and Spin State Changes: Spin Acceleration Effects and the Explicit Calculation of Minimum Energy Crossing Points.
  • Show author(s) (2003). DFT investigation of the Pd-catalyzed Suzuki-coupling of nitro-bromo-benzenes and nitrophenyl boronic acids.
  • Show author(s) (1998). The mechanism of chromium-catalysed polymerization: A theoretical study.
  • Show author(s) (1998). The mechanism of chromium-catalysed polymerization: A theoretical study.
  • Show author(s) (1998). Bonding in Chromium oxides hydroxides and mixed oxo-hydroxides.
  • Show author(s) (1994). Benchmarking GAMESS on the Intel Paragon XP/S.
Popular scientific article
  • Show author(s) (2011). Modeling of chemical reactions and catalysis. META. 19-21.
  • Show author(s) (1998). Molecular modeling of metal-catalyzd reactions. Kjemi. 22-27.
Feature article
  • Show author(s) (2016). Vi trenger en mer ansvarlig forskning. Forskning.no.
Doctoral dissertation
  • Show author(s) (2019). Phosphine- and Indenylidene-Based Z-Selective Ruthenium Olefin Metathesis Catalysts and Catalyst Stability: Decomposition, Olefin Isomerization and Regeneration.
  • Show author(s) (2015). A method for automated de novo design of functional transition-metal compounds.
  • Show author(s) (2011). Mechanistic Investigation of Aromatic Amino Acid Hydroxylases. A Density Functional Theory Study.
Academic chapter/article/Conference paper
  • Show author(s) (2015). Evolution inspector: Interactive visual analysis for evolutionary molecular design. 2 pages.
  • Show author(s) (2010). The aromatic amino acid hydroxylase mechanism: a perspective from computational chemistry. 64 pages.
Poster
  • Show author(s) (2014). Automated Design of Organometallic Compounds from 3D Fragments.
  • Show author(s) (2014). A de novo design approach to enhance the optical properties of azobenzenes.
  • Show author(s) (2013). QSPR-Guided de novo Design of Organic Photovoltaic Dyes.
  • Show author(s) (2013). Automatic building of transition metal compounds from fragments: a class-based approach.
  • Show author(s) (2010). Phosphine Dissociation in Grubbs Catalysts for Olefin Metathesis: Evidence for Activation.
  • Show author(s) (2010). Neutral Ni oligo- and polymerization catalysts: New insight from computational chemistry.
  • Show author(s) (2010). Dioxygen Binding and Formation of the Hydroxylating FeIV=O Intermediate in Aromatic Amino Acid Hydroxylases.
  • Show author(s) (2009). The polar functional group tolerance of olefin polymerization catalysts.
  • Show author(s) (2009). The polar functional group tolerance of olefin polymerization catalysts.
  • Show author(s) (2009). The Stability of Metal(III) Tetramethylaluminates: a QSPR/DFT Study.
  • Show author(s) (2009). Metal-Phosphine Bonds Strengths of the Transition Metals: A Challenge for DFT.
  • Show author(s) (2009). Catalytic cycle of phenylalanine hydroxylase.
  • Show author(s) (2009). Catalytic cycle of phenylalanine hydroxylase.
  • Show author(s) (2008). Theory-based design of homogeneous catalysts.
  • Show author(s) (2008). The first imidazolium-substituted metal alkylidene.
  • Show author(s) (2008). Sc(AlMe4)3 – Enfant Terrible!
  • Show author(s) (2008). Sc(AlMe4)3 - L’Enfant Terrible!
  • Show author(s) (2008). Metal—ligand bond strengths of the transition metals. A challenge for DFT.
  • Show author(s) (2006). Quantitative Structure Quantitative Structure−Activity Relationship Activity Relationships of Ruthenium catalysts for Olefin Metathesis.
  • Show author(s) (2006). Prediction of Structure and Stability of Networked Metallofullerenes of the Transition Metals.
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Academic literature review
  • Show author(s) (2020). Automated in silico design of homogeneous catalysts. ACS Catalysis. 2354-2377.
  • Show author(s) (2018). Selective production of linear α-olefins via catalytic deoxygenation of fatty acids and derivatives. Catalysis Science & Technology. 1487-1499.
  • Show author(s) (2010). The aromatic amino acid hydroxylase mechanism: A perspective from computational chemistry. Advances in Inorganic Chemistry. 437-500.
  • Show author(s) (2007). Ruthenium alkylidene complexes of Chelating amine Ligands. Organometallics. 5803-5814.
  • Show author(s) (2007). Activity of rhodium-catalyzed hydroformylation: Added insight and predictions from theory. Journal of the American Chemical Society. 8487-8499.
  • Show author(s) (2006). Site epimerization in ansa-zirconocene polymerization catalysts. Journal of Organometallic Chemistry. 4367-4378.
  • Show author(s) (2006). Quantitative structure-activity relationships of ruthenium catalysts for olefin metathesis. Journal of the American Chemical Society. 6952-6964.

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