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

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