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