PublicationsPublications in peer-reviewed
journals
(1) The
Ziegler-Natta Olefin Insertion Reaction for Cationic Metals. (2) Strength
of the Metal-Olefin Bond in Titanium Complexes Related to Ziegler-Natta
Catalysis - a Theoretical-Model Study of a Square-Pyramidal Active-Center
Postulated to Be Found in Titanium Halide Based Catalysts. (3) Vibrational-Spectra
and Ab-Initio Quantum-Mechanical Calculation of Energy, Geometry and
Vibrational Frequencies of the Oxothiophosphate Ions
PO3S3-, PO2S23- and POS33-. (4) Vibrational
Frequencies of A1F3 - an Ab-Initio Mo Study Evaluating Different
Methods on a Tricky Case. (5) Ziegler-Natta Ethylene Insertion Reaction for a 5-Coordinate Titanium
Chloride Complex Bridged to an Aluminum-Hydride Cocatalyst. (6) Titanium-Ethylene
Complexes Proposed to Be Intermediates in Ziegler-Natta Catalysis - Can They Be
Detected through Vibrational Spectroscopy? (7) Raman-Spectroscopic
and Ab-Initio Quantum-Chemical Investigations of Molecules and Complex-Ions in
the Molten System CsCl-NbCl5-NbOCl3. (8) Use of
multivariate methods in the analysis of calculated reaction pathways. (9) An
investigation of the quantum chemical description of the ethylenic
double bond in reactions .I. The electrophilic
addition of hydrochloric acid to ethylene. (10) Chromium
dichloride: The unusually flat bending potential of the 5Pg-derived 5B2
ground state. (11) Quantum
chemical investigation of ethylene insertion into the Cr-CH3 bond in
CrCl(H2O)CH3+
as a model of homogeneous ethylene polymerization. (12) Evaluation
of PM3(tm) as a geometry generator in theoretical studies of
transition-metal-based catalysts for polymerizing olefins. (13) An investigation
of the quantum chemical description of the ethylenic
double bond in reactions: II. Insertion of ethylene into a titanium-carbon bond. (14) Structure
and thermodynamics of gaseous oxides, hydroxides, and mixed oxohydroxides
of chromium: CrOm(OH)n (m, n =
0-2) and CrO3. A computational study. (15) Soft
Bending Modes of Terminal Chlorides in Gaseous Two- and Three-Coordinate
Cu(II)-Cl Species. (16) The
role of intermediate chain migration in propene polymerization using
substituted {iPr(CpFlu)}ZrCl2/MAO catalysts. (17) Activity
of homogeneous chromium(III)-based alkene polymerization catalysts: Lack of
importance of the barrier to ethylene insertion. (18) Toward
quantitative prediction of stereospecificity of metallocene-based catalysts for alpha-olefin polymerization. (19) Theoretical
Investigation of Bis(imido)chromium(VI)
Cations as Polymerization Catalysts. (20) Donor-ligand-substituted
cyclopentadienylchromium(III) complexes: A new class
of alkene polymerization catalyst. 2. Phosphinoalkyl-substituted
systems. (21) Computational
Investigation of Ethylene Insertion into the Metal-Methyl bond of First-Row
Transition Metal(III) Species. (22) Steric
Control of the Chromium-Catalyzed Oligomerization of Ethylene. (23) Reduction
of chromium in ethylene polymerisation using bis(imido)chromium(VI) catalyst
precursors. (24) Theoretical
investigation of the low-energy states of CpMoCl(PMe3)2
and their role in the spin-forbidden addition of N2 and CO. (25) Ethene copolymerization with trialkylsilyl
protected polar norbornene derivates. (26) A novel efficient deoxygenation process for N-heteroarene N-oxides. (27) The
reaction mechanism of phenylalanine hydroxylase. A question of coordination. (28) Unusual
temperature effects in propene polymerization using stereorigid
zirconocene catalysts. (29) Synthesis
of methoxy-substituted phenols by peracid
oxidation of the aromatic ring. (30) DFT
Investigation of the Single-Center, Two-State Model for the Broken Rate Order
of Transition Metal Catalyzed Olefin Polymerization. (31) Catalytic
Dehydrogenation of Ethane over Mononuclear Cr(III)/Silica Surface Sites. Part
II. C-H Activation by Oxidative Addition. (32) Quantitative
Structure—Activity Relationships of Ruthenium
Catalysts for Olefin Metathesis. (33) Structure
and stability of substitutional metallofullerenes of
the first-row transition metals. (34) Multiple
additions of palladium to C60. (35) Site
Epimerization in ansa-Zirconocene Polymerization
Catalysts. (36) Structure
and Stability of Networked Metallofullerenes of the
Transition Metals. (37) Green
and Efficient Synthesis of Bidentate Schiff Base Ru-Catalysts for Olefin
Metathesis. (38) Activity
of Rhodium-Catalyzed Hydroformylation: Added Insight
and Predictions from Theory. (39) The first imidazolium-substituted metal alkylidene. (40) Ruthenium
Alkylidene Complexes of Chelating Amine Ligands. (41) Synthesis
of a new bidentate NHC-Ag(I) complex and its unanticipated reaction with the Hoveyda-Grubbs first generation catalyst. (42) Metal-Phosphine
Bond Strengths of the Transition Metals: A Challenge for DFT. (43) Water
Dissociation and Dioxygen Binding in Phenylalanine Hydroxylase. (44) On the
nature of the active site in ruthenium olefin coordination-insertion
polymerization catalysts. (45) The
Aromatic Amino Acid Hydroxylase Mechanism: A Perspective from Computational
Chemistry. (46) Formation
of the Iron–Oxo Hydroxylating Species in the
Catalytic Cycle of Aromatic Amino Acid Hydroxylases. (47) Influence
of multidentate N-donor ligands on highly
electrophilic zinc initiator for the ring-opening polymerization of epoxides. (48) Substrate
Hydroxylation by the Iron–Oxo Intermediate in
Aromatic Amino Acid Hydroxylases: A DFT Mechanistic Study. (49) Synthesis
and Stability of Homoleptic Metal(III) Tetramethylaluminates. (50) Nature
of the Transition Metal–Carbene Bond in Grubbs
Olefin Metathesis Catalysts. (51) Neutral
Nickel Oligo- and Polymerization Catalysts: The Importance of Alkyl Phosphine
Intermediates in Chain Termination. (52) The
Nature of the Barrier to Phosphane Dissociation from
Grubbs Olefin Metathesis Catalysts. (53) 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. (54) An
Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal
Compounds. (55) Striking
a Compromise: Polar Functional Group Tolerance versus Insertion Barrier Height
for Olefin Polymerization Catalysts. (56) Simple
and Highly Z-Selective Ruthenium-Based Olefin Metathesis Catalyst. (57) The
Complete Reaction Pathway of Ruthenium-Catalyzed Olefin Metathesis of Ethyl
Vinyl Ether: Kinetics and Mechanistic Insight from DFT. (58)
Accurate Metal–Ligand Bond Energies in the
η²-C2H4 and η²-C60
Complexes of Pt(PH3)2, with application to their bis(triphenylphosphine)
analogues. (59) Automated
design of realistic organometallic molecules from fragments. (60) Neutral
Nickel Ethylene Oligo- and Polymerization Catalysts: Towards Computational
Catalyst Prediction and Design. (61) Theory-Assisted
Development of a Robust and Z-Selective Olefin Metathesis Catalyst. (62) Automated
Building of Organometallic Complexes from 3D Fragments. (63) Evolutionary
de novo design of phenothiazine derivatives for dye-sensitized solar cells. (64) Integration
of Ligand Field Molecular Mechanics in Tinker. (65) Ring
Closure to Form Metal Chelates in 3D Fragment-Based de Novo Design. (66) Computer-aided
molecular design of imidazole-based absorbents for CO2 capture (67) Phosphine-Based
Z‑Selective Ruthenium Olefin Metathesis
Catalysts. (68) Sterically
(un)encumbered mer-tridentate N-heterocyclic carbene complexes of titanium(IV) for the copolymerization
of cyclohexene oxide with CO2. (69) Palladium
Precatalysts for Decarbonylative
Dehydration of Fatty Acids to Linear Alpha Olefins. (70) A
Heterogeneous Catalyst for the Transformation of Fatty Acids to α‑Olefins. (71) Pyridine-Stabilized
Fast-Initiating Ruthenium Monothiolate Catalysts for
Z-Selective Olefin Metathesis. (72) Loss
and Reformation of Ruthenium Alkylidene: Connecting
Olefin Metathesis, Catalyst Deactivation, Regeneration, and Isomerization. (73) Decomposition
of Olefin Metathesis Catalysts by Bronsted Base: Metallacyclobutane Deprotonation as a Primary Deactivating
Event. (74) The
Mechanism of Rh-catalyzed Transformation of Fatty Acids to Linear
Alpha-Olefins.
Patents
and patent applications
(75) Novel
Olefin Metathesis Catalysts. (76) Ruthenium
and Osmium Heterocyclic Carbene Metathesis Catalysts. (77) Improved
Olefin Metathesis Catalysts.
Printed
conference contributions
(78) Benchmarking
GAMESS on the Intel Paragon XP/S. (79) New
Experimental and Theoretical Results and Their Relevance to the Structure of
the Active Centre in MgCl2 Supported Ziegler- Natta Catalysts. (80) Phosphinoalkyl-Substituted Cyclopentadienyl
Chromium Catalysts for the Oligomerization of Ethylene. (81) Metallocene/MAO Catalyzed Polymerizations of
Functionalized Norbornene Derivatives: Copolymerizations Using Ethene,
and Terpolymerizations Using Ethene
and Norbornene.
Book chapters
(82) Polyolefins: Design of Stereoselective
Metallocene Catalysts.
Popular scientific
(83) Molekylmodellering
av reaksjoner katalysert av metallkomplekser. (84) QUASI katalytisch. (85) Modeling
of Chemical Reactions and Catalysis. |