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A Variable Neighbourhood Descent Heuristic for Conformational Search Using a Quantum Annealer

Scientific reports, 2019-09, Vol.9 (1), p.13708-13, Article 13708

2019

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Renewable Monomer Feedstocks via Olefin Metathesis: Fundamental Mechanistic Studies of Methyl Oleate Ethenolysis with the First-Generation Grubbs Catalyst

Organometallics, 2004-04, Vol.23 (9), p.2027-2047

2004

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Mechanistic Aspects of Ethylene Polymerization by Iron(II)−Bisimine Pyridine Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study

Journal of the American Chemical Society, 1999-07, Vol.121 (27), p.6479-6487

1999

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Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics

Catalysis today, 1999-05, Vol.50 (3), p.479-500

1999

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A Density Functional Study of Nickel(II) Diimide Catalyzed Polymerization of Ethylene

Journal of the American Chemical Society, 1997-02, Vol.119 (5), p.1094-1100

1997

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Evidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab Initio Molecular Dynamics

Journal of the American Chemical Society, 1998-03, Vol.120 (9), p.2174-2175

1998

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Ab initio molecular dynamics calculations to study catalysis

International journal of quantum chemistry, 1997, Vol.61 (3), p.369-380

1997

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Solvation of Cu2+ in Water and Ammonia. Insight from Static and Dynamical Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-12, Vol.103 (48), p.9693-9701

1999

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A Nonlocal Density Functional Study of the Pd(II)-Assisted Copolymerization of Ethylene and CO

Journal of the American Chemical Society, 1996-08, Vol.118 (31), p.7337-7344

1996

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A Density Functional Embedded Cluster Study of Proposed Active Sites in Heterogeneous Ziegler−Natta Catalysts

Macromolecules, 2002-09, Vol.35 (20), p.7815-7829

2002

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Cobalt(II) Imino Pyridine Assisted Ethylene Polymerization: A Quantum-Mechanical/Molecular-Mechanical Density Functional Theory Investigation

Organometallics, 1999-12, Vol.18 (26), p.5701-5708

1999

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The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization: A Combined Density Functional Theory and Molecular Mechanics Study

Journal of the American Chemical Society, 1997-07, Vol.119 (26), p.6177-6186

1997

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Palladium(II)-Assisted Copolymerization of Ethylene and CO: Influence of the Chain End on the Regularity of the Polymer

Organometallics, 1996-12, Vol.15 (26), p.5519-5523

1996

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Computer Design of Living Olefin Polymerization Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study

Organometallics, 1998-07, Vol.17 (15), p.3240-3253

1998

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A (1→3)-β-D-linked heptasaccharide is the unit ligand for glucan pattern recognition receptors on human monocytes

Microbes and infection, 2001-08, Vol.3 (10), p.789-797

2001

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A Combined Car−Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of Extended Systems: Application to Transition Metal Catalysis

The journal of physical chemistry. B, 1997-10, Vol.101 (40), p.7877-7880

1997

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Reaction of Methane with Rh(PH3)2Cl: A Dynamical Density Functional Study

Journal of the American Chemical Society, 1995-12, Vol.117 (50), p.12625-12634

1995

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Sampling Phase Space by a Combined QM/MM ab Initio Car−Parrinello Molecular Dynamics Method with Different (Multiple) Time Steps in the Quantum Mechanical (QM) and Molecular Mechanical (MM) Domains

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-02, Vol.106 (7), p.1173-1182

2002

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Static and ab Initio Molecular Dynamics Study of the Titanium(IV)-Constrained Geometry Catalyst (CpSiH2NH)Ti-R+. 2. Chain Termination and Long Chain Branching

Organometallics, 1997-07, Vol.16 (15), p.3454-3468

1997

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Finite-temperature characterization of ferrocene from first-principles molecular dynamics simulations

The Journal of chemical physics, 1994-06, Vol.100 (11), p.8194-8203

1994

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Potential Catalyst Deactivation Reaction in Homogeneous Ziegler−Natta Polymerization of Olefins: Formation of an Allyl Intermediate

Organometallics, 1998-11, Vol.17 (23), p.4997-5002

1998

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Ab initio molecular dynamics with a continuum solvation model

The Journal of chemical physics, 2003-01, Vol.118 (3), p.1089-1100

2003

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Dynamics of beryllocene

The Journal of chemical physics, 1995-07, Vol.103 (2), p.683-690

1995

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First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anion

Physical review. B, Condensed matter, 1996-05, Vol.53 (18), p.12112-12120

1996

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Fluxional Dynamics of Beryllocene

Journal of the American Chemical Society, 1994-11, Vol.116 (24), p.11177-11178

1994

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A Variable Neighbourhood Descent Heuristic for Conformational Search Using a Quantum Annealer

Renewable Monomer Feedstocks via Olefin Metathesis: Fundamental Mechanistic Studies of Methyl Oleate Ethenolysis with the First-Generation Grubbs Catalyst

Mechanistic Aspects of Ethylene Polymerization by Iron(II)−Bisimine Pyridine Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study

Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics

A Density Functional Study of Nickel(II) Diimide Catalyzed Polymerization of Ethylene

Evidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab Initio Molecular Dynamics

Ab initio molecular dynamics calculations to study catalysis

Solvation of Cu2+ in Water and Ammonia. Insight from Static and Dynamical Density Functional Theory

A Nonlocal Density Functional Study of the Pd(II)-Assisted Copolymerization of Ethylene and CO

A Density Functional Embedded Cluster Study of Proposed Active Sites in Heterogeneous Ziegler−Natta Catalysts

Cobalt(II) Imino Pyridine Assisted Ethylene Polymerization: A Quantum-Mechanical/Molecular-Mechanical Density Functional Theory Investigation

The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization: A Combined Density Functional Theory and Molecular Mechanics Study

Palladium(II)-Assisted Copolymerization of Ethylene and CO: Influence of the Chain End on the Regularity of the Polymer

Computer Design of Living Olefin Polymerization Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study

A (1→3)-β-D-linked heptasaccharide is the unit ligand for glucan pattern recognition receptors on human monocytes

A Combined Car−Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of Extended Systems: Application to Transition Metal Catalysis

Reaction of Methane with Rh(PH3)2Cl: A Dynamical Density Functional Study

Sampling Phase Space by a Combined QM/MM ab Initio Car−Parrinello Molecular Dynamics Method with Different (Multiple) Time Steps in the Quantum Mechanical (QM) and Molecular Mechanical (MM) Domains

Static and ab Initio Molecular Dynamics Study of the Titanium(IV)-Constrained Geometry Catalyst (CpSiH2NH)Ti-R+. 2. Chain Termination and Long Chain Branching

Finite-temperature characterization of ferrocene from first-principles molecular dynamics simulations

Potential Catalyst Deactivation Reaction in Homogeneous Ziegler−Natta Polymerization of Olefins: Formation of an Allyl Intermediate

Ab initio molecular dynamics with a continuum solvation model

Dynamics of beryllocene

First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anion

Fluxional Dynamics of Beryllocene

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