UB Paderborn / Katalog / Suche / in CDI

Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution

Journal of chemical theory and computation, 2007-07, Vol.3 (4), p.1249-1266

2007

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Dependence of the wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide

International journal of quantum chemistry, 2010-03, Vol.110 (3), p.765-776

2010

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Rhodium-Catalyzed Hydroformylation of Ketal-Masked β‑Isophorone: Computational Explanation for the Unexpected Reaction Evolution of the Tertiary Rh-Alkyl via an Exocyclic β‑Elimination Derivative

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (21), p.5117-5133

2015

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Antioxidant Properties of Pterocarpans through Their Copper(II) Coordination Ability. A DFT Study in Vacuo and in Aqueous Solution

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-12, Vol.113 (52), p.15206-15216

2009

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Plicatin B conformational landscape and affinity to copper (I and II) metal cations. A DFT study

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (5), p.776-790

2009

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Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Norepinephrine

Journal of the American Chemical Society, 2003-03, Vol.125 (9), p.2770-2785

2003

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Keto-enol tautomerism in linear and cyclic β-diketones: A DFT study in vacuo and in solution

International journal of quantum chemistry, 2008, Vol.108 (10), p.1840-1855

2008

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Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-Catalyzed Reduction of Acetophenone

Journal of the American Chemical Society, 2003-08, Vol.125 (33), p.10027-10039

2003

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The catalytic effect of water on the keto-enol tautomerism. Pyruvate and acetylacetone: a computational challenge

Physical chemistry chemical physics : PCCP, 2010-09, Vol.12 (35), p.10173-10188

2010

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Interplay of intra- and intermolecular H-bonds for the addition of a water molecule to the neutral and N-protonated forms of noradrenaline

International journal of quantum chemistry, 2002, Vol.90 (2), p.641-656

2002

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The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene

Theoretical chemistry accounts, 2012-03, Vol.131 (3), Article 1142

2012

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Free energy landscapes in THF for the wittig reaction of acetaldehyde and triphenylphosphonium ylide

International journal of quantum chemistry, 2010-11, Vol.110 (13), p.2509-2521

2010

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Investigation of alkyl metal intermediate formation in the rhodium-catalyzed hydroformylation: Experimental and theoretical approaches

Coordination chemistry reviews, 2010-03, Vol.254 (5), p.696-706

2010

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Stepwise versus concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide

Theoretical chemistry accounts, 2009-06, Vol.123 (3-4), p.337-346

2009

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5-fluorouracil dimers in aqueous solution: molecular dynamics in water and continuum solvation

International journal of quantum chemistry, 2002, Vol.88 (1), p.133-146

2002

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High linear regioselectivity in the rhodium-catalyzed hydro(deuterio)formylation of 3,4,4-trimethylpent-1-ene: The role of β-hydride elimination

Journal of molecular catalysis. A, Chemical, 2012-04, Vol.356, p.1-13

2012

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The catalytic effect of water on the keto-enol tautomerism. Pyruvate and acetylacetone: a computational challengeElectronic supplementary information (ESI) available: Two additional tables, two figures related to the dihydrated pyruvate structures, three figures comparing potential energy profiles for the pyruvate tautomerism, and twelve figures related to the dihydrated acetylacetone tautomerism as detailed within the text. See DOI: 10.1039/c003999c

2010-08

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Corrigendum to “Investigation of alkyl metal intermediate formation in the rhodium-catalyzed hydroformylation: Experimental and theoretical approaches” [Coord. Chem. Rev. 254 (2010) 696–706]

Coordination chemistry reviews, 2011-12, Vol.255 (23), p.3031-3031

2011

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Ab initio modeling of competitive drug-drug interactions: 5-fluorouracil dimers in the gas phase and in solution

INT J QUANTUM CHEM, 2001, Vol.83 (3-4), p.128-142

2001

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Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls

Journal of molecular modeling, 2011-09, Vol.17 (9), p.2275-2284

2011

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Computational Results Provide a Synthetically Unprecedented Explanation for the β‐Regioselectivity in the Rh‐Catalyzed Hydroformylation of Vinylidenic Substrates

European Journal of Inorganic Chemistry, 2009-01, Vol.2009 (1), p.98-103

2009

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The catalytic effect of water on the keto-enol tautomerism. Pyruvate and acetylacetone: a computational challenge : Water in biological systems

Physical chemistry chemical physics : PCCP, 2010, Vol.12 (35), p.10173-10188

2010

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Erratum to: Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls

Journal of molecular modeling, 2012-04, Vol.18 (4), p.1677-1677

2012

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Conformational Landscape of (R,R)-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-01, Vol.110 (2), p.647-659

2006

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Theoretical calculations on 1,2-ethanediol. Gauche-trans equilibrium in gas-phase and aqueous solution

Journal of the American Chemical Society, 1991-08, Vol.113 (18), p.6719-6729

1991

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Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution

Dependence of the wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide

Rhodium-Catalyzed Hydroformylation of Ketal-Masked β‑Isophorone: Computational Explanation for the Unexpected Reaction Evolution of the Tertiary Rh-Alkyl via an Exocyclic β‑Elimination Derivative

Antioxidant Properties of Pterocarpans through Their Copper(II) Coordination Ability. A DFT Study in Vacuo and in Aqueous Solution

Plicatin B conformational landscape and affinity to copper (I and II) metal cations. A DFT study

Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Norepinephrine

Keto-enol tautomerism in linear and cyclic β-diketones: A DFT study in vacuo and in solution

Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-Catalyzed Reduction of Acetophenone

The catalytic effect of water on the keto-enol tautomerism. Pyruvate and acetylacetone: a computational challenge

Interplay of intra- and intermolecular H-bonds for the addition of a water molecule to the neutral and N-protonated forms of noradrenaline

The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene

Free energy landscapes in THF for the wittig reaction of acetaldehyde and triphenylphosphonium ylide

Investigation of alkyl metal intermediate formation in the rhodium-catalyzed hydroformylation: Experimental and theoretical approaches

Stepwise versus concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide

5-fluorouracil dimers in aqueous solution: molecular dynamics in water and continuum solvation

High linear regioselectivity in the rhodium-catalyzed hydro(deuterio)formylation of 3,4,4-trimethylpent-1-ene: The role of β-hydride elimination

Corrigendum to “Investigation of alkyl metal intermediate formation in the rhodium-catalyzed hydroformylation: Experimental and theoretical approaches” [Coord. Chem. Rev. 254 (2010) 696–706]

Ab initio modeling of competitive drug-drug interactions: 5-fluorouracil dimers in the gas phase and in solution

Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls

Computational Results Provide a Synthetically Unprecedented Explanation for the β‐Regioselectivity in the Rh‐Catalyzed Hydroformylation of Vinylidenic Substrates

The catalytic effect of water on the keto-enol tautomerism. Pyruvate and acetylacetone: a computational challenge : Water in biological systems

Erratum to: Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls

Conformational Landscape of (R,R)-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters)

Theoretical calculations on 1,2-ethanediol. Gauche-trans equilibrium in gas-phase and aqueous solution

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