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. Patents and patent applications
(71) Novel
Olefin Metathesis Catalysts. (72) Ruthenium
and Osmium Heterocyclic Carbene Metathesis Catalysts. (73) Improved
Olefin Metathesis Catalysts. Printed conference contributions
(74) Benchmarking GAMESS on the Intel Paragon
XP/S. (75) New
Experimental and Theoretical Results and Their Relevance to the Structure of
the Active Centre in MgCl2 Supported Ziegler- Natta Catalysts. (76) Phosphinoalkyl-Substituted Cyclopentadienyl
Chromium Catalysts for the Oligomerization of
Ethylene. (77) Metallocene/MAO Catalyzed Polymerizations of
Functionalized Norbornene Derivatives: Copolymerizations Using Ethene,
and Terpolymerizations Using Ethene
and Norbornene. Book chapters
(78) Polyolefins: Design of Stereoselective
Metallocene Catalysts. Popular scientific
(79) Molekylmodellering av reaksjoner katalysert av metallkomplekser. (80) QUASI
katalytisch. (81) Modeling
of Chemical Reactions and Catalysis. Theses
(82) Quantum
Chemical Modeling of Ziegler-Natta Catalysts. |