UB Paderborn / Katalog / Suche / in CDI

Rapid virtual screening of enantioselective catalysts using CatVS

Nature catalysis, 2019-01, Vol.2 (1), p.41-45

2019

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Stereoselectivity in Asymmetric Catalysis: The Case of Ruthenium-Catalyzed Ketone Hydrogenation

Journal of chemical theory and computation, 2014-06, Vol.10 (6), p.2427-2435

2014

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Hydroxyl Radical's Role in the Remediation of a Common Herbicide, 2,4-Dichlorophenoxyacetic Acid (2,4-D)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-12, Vol.108 (50), p.10925-10933

2004

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Development of a Q2MM Force Field for the Asymmetric Rhodium Catalyzed Hydrogenation of Enamides

Journal of chemical theory and computation, 2008-08, Vol.4 (8), p.1313-1323

2008

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Theoretical Studies of Mixed-Valence Transition Metal Complexes for Molecular Computing

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-01, Vol.107 (2), p.285-291

2003

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Biasing Mixed-Valence Transition Metal Complexes in Search of Bistable Complexes for Molecular Computing

The journal of physical chemistry. B, 2003-09, Vol.107 (36), p.9624-9628

2003

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Quantum Mechanical Methods and the Interpretation and Prediction of Pericyclic Reaction Mechanisms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-11, Vol.101 (45), p.8378-8388

1997

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Interplay of Computation and Experiment in Enantioselective Catalysis: Rationalization, Prediction, andCorrection?

ACS catalysis, 2023-11, Vol.13 (21), p.14285-14299

2023

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Mechanistic Study of the Nickel-Catalyzed α,β-Coupling of Saturated Ketones

ACS catalysis, 2018-03, Vol.8 (3), p.1740-1747

2018

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Computational Study of Base-Catalyzed Thiohemiacetal Decomposition in Pseudomonas mevalonii HMG-CoA Reductase

The journal of physical chemistry. B, 2023-06, Vol.127 (22), p.4931-4938

2023

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Symmetry, Radical Ions, and Butadienes: Exploring the Limits of Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-09, Vol.105 (35), p.8236-8240

2001

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Revisiting the Stereodetermining Step in Enantioselective Iridium-Catalyzed Imine Hydrogenation

ACS catalysis, 2018-01, Vol.8 (1), p.615-623

2018

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Elucidating Residue-Level Determinants Affecting Dimerization of Ebola Virus Matrix Protein Using High-Throughput Site Saturation Mutagenesis and Biophysical Approaches

The journal of physical chemistry. B, 2023-07, Vol.127 (29), p.6449-6461

2023

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Rehybridized 1,3-Butadiene Radical Cations: How Far Will a Radical Cation Go To Maintain Conjugation?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-04, Vol.106 (15), p.3967-3974

2002

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Anomeric Effects in Sulfamides

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-05, Vol.120 (20), p.3677-3682

2016

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Structure and Dynamics of Poly(T) Single-Strand DNA: Implications toward CPD Formation

The journal of physical chemistry. B, 2007-12, Vol.111 (51), p.14398-14404

2007

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Predicting Nuclear Resonance Vibrational Spectra of [Fe(OEP)(NO)]

Journal of chemical theory and computation, 2012-01, Vol.8 (1), p.214-223

2012

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Base Flipping of the Thymine Dimer in Duplex DNA

The journal of physical chemistry. B, 2007-10, Vol.111 (40), p.11843-11849

2007

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Structure and [2+2] Cycloreversion of the Cyclobutane Radical Cation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-09, Vol.103 (39), p.7907-7911

Wiest, Olaf

1999

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Parameterization and Validation of Solvation Corrected Atomic Radii

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.12028-12034

2009

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Structures and Energetics of Base Flipping of the Thymine Dimer Depend on DNA Sequence

The journal of physical chemistry. B, 2008-04, Vol.112 (13), p.4113-4122

2008

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Computational Studies of DNA Photolyase

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-08, Vol.109 (32), p.7001-7012

2005

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Structures and conformations of heteroatom-bridged calixarenes

Journal of physical organic chemistry, 2011-12, Vol.24 (12), p.1157-1165

2011

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On the mechanism of the rhodium catalyzed acrylamide hydrogenation

Journal of molecular catalysis. A, Chemical, 2010, Vol.324 (1), p.9-14

2010

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Mechanistic Pathways of the Hydroxyl Radical Reactions of Quinoline. 2. Computational Analysis of Hydroxyl Radical Attack at C Atoms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-03, Vol.109 (12), p.2829-2835

2005

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Rapid virtual screening of enantioselective catalysts using CatVS

Stereoselectivity in Asymmetric Catalysis: The Case of Ruthenium-Catalyzed Ketone Hydrogenation

Hydroxyl Radical's Role in the Remediation of a Common Herbicide, 2,4-Dichlorophenoxyacetic Acid (2,4-D)

Development of a Q2MM Force Field for the Asymmetric Rhodium Catalyzed Hydrogenation of Enamides

Theoretical Studies of Mixed-Valence Transition Metal Complexes for Molecular Computing

Biasing Mixed-Valence Transition Metal Complexes in Search of Bistable Complexes for Molecular Computing

Quantum Mechanical Methods and the Interpretation and Prediction of Pericyclic Reaction Mechanisms

Interplay of Computation and Experiment in Enantioselective Catalysis: Rationalization, Prediction, andCorrection?

Mechanistic Study of the Nickel-Catalyzed α,β-Coupling of Saturated Ketones

Computational Study of Base-Catalyzed Thiohemiacetal Decomposition in Pseudomonas mevalonii HMG-CoA Reductase

Symmetry, Radical Ions, and Butadienes: Exploring the Limits of Density Functional Theory

Revisiting the Stereodetermining Step in Enantioselective Iridium-Catalyzed Imine Hydrogenation

Elucidating Residue-Level Determinants Affecting Dimerization of Ebola Virus Matrix Protein Using High-Throughput Site Saturation Mutagenesis and Biophysical Approaches

Rehybridized 1,3-Butadiene Radical Cations: How Far Will a Radical Cation Go To Maintain Conjugation?

Anomeric Effects in Sulfamides

Structure and Dynamics of Poly(T) Single-Strand DNA: Implications toward CPD Formation

Predicting Nuclear Resonance Vibrational Spectra of [Fe(OEP)(NO)]

Base Flipping of the Thymine Dimer in Duplex DNA

Structure and [2+2] Cycloreversion of the Cyclobutane Radical Cation

Parameterization and Validation of Solvation Corrected Atomic Radii

Structures and Energetics of Base Flipping of the Thymine Dimer Depend on DNA Sequence

Computational Studies of DNA Photolyase

Structures and conformations of heteroatom-bridged calixarenes

On the mechanism of the rhodium catalyzed acrylamide hydrogenation

Mechanistic Pathways of the Hydroxyl Radical Reactions of Quinoline. 2. Computational Analysis of Hydroxyl Radical Attack at C Atoms

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