Publications related to Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

Local Effects in the X-ray Absorption Spectrum of Salt Water

Both first-principles molecular dynamics and theoretical X-ray absorption spectroscopy have been used to investigate the aqueous solvation of cations in 0.5 M MgCl(2), CaCl(2), and NaCl solutions. We focus here on the species-specific effects that Mg(2+), ...

2010

Overcoming systematic DFT errors for hydrocarbon reaction energies

Matthew Wodrich

Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...

Springer-Verlag2010

Stacking and spreading interaction in N-heteroaromatic systems

Jeremy Samuel Arey, Brijesh Kumar Mishra

π−π interactions in heteroaromatic systems are ubiquitous in biological systems. In the present study, stabilization energies of stacked and hydrogen-bonded dimers of N-heteroaromatic systems (pyridine, pyrazine, sym-triazine, and sym-tetrazine) have been ...

American Chemical Society2010

Surveying Molecular Vibrations during the Formation of Metal-Molecule Nanocontacts

Klaus Kern

Molecular junctions have been characterized to determine the influence of the metal contact formation in the electron transport process through a single molecule. With inelastic electron tunneling spectroscopy and first-principles calculations, the vibrati ...

2010

Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene

Jiri Vanicek, Tomas Zimmermann

Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalism can be used to describe rigorously the nuclear quantum effects on equilibr ...

Springer Verlag2010

Chiral Biphenyldicarboxylic Acid Networks Stabilized by Hydrogen Bonding

The self-assembly of 4,4′-biphenyldicarboxylic acid on a Au(111) surface is investigated by means of in situ ultra-high-vacuum scanning tunneling microscopy. Three types of open networks with increasing interpore distance are observed. Experiments and theo ...

American Chemical Society2010

Multielectron Redox Reactions Involving C-C Coupling and Cleavage in Uranium Schiff Base Complexes

Marinella Mazzanti

The reaction of U(III) with Schiff base ligands and the reduction of U(IV) Schiff base complexes both promote C-C bond formation to afford dinuclear or mononuclear U(IV) amido complexes, which can release up to four electrons to substrates through the oxid ...

2010

Kinetics of the solvent-free hydrogenation of 2-methyl-3-butyn-2-ol over a structured Pd-based catalyst

Albert Renken, Lioubov Kiwi, Rocio Micaela Crespo Quesada, Martin Grasemann

The solvent-free selective hydrogenation of 2-methyl-3-butyn-2-ol (MBY) to 2-methyl-3-buten-2-ol (MBE) was studied over a Pd/ZnO structured catalyst and compared to its behavior in water-assisted conditions. The catalytic behavior was correlated with the s ...

2009

Hydrogen bonding described using dispersion-corrected density functional theory

Ursula Röthlisberger, Jeremy Samuel Arey, I-Chun Lin

In recent works, dispersion-corrected atom-centered potentials (DCACPs) were developed as a method to account for long-range dispersion forces between molecules in density functional theory calculations within the generalized gradient approximation (GGA). ...

2009

Three-Phase Catalytic Hydrogenation of a Functionalized Alkyne: Mass Transfer and Kinetic Studies with in Situ Hydrogen Monitoring

Albert Renken, Lioubov Kiwi, Martin Grasemann

Systematic studies of mass transfer interactions with intrinsic reaction kinetics were performed for the threephase selective hydrogenation of 2-methyl-3-butyn-2-ol (MBY) to 2-methyl-3-buten-2-ol (MBE) over a modified Pd/CaC

{O}_{3}

catalyst under solvent ...

2008

Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

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Local Effects in the X-ray Absorption Spectrum of Salt Water

Overcoming systematic DFT errors for hydrocarbon reaction energies

Stacking and spreading interaction in N-heteroaromatic systems

Surveying Molecular Vibrations during the Formation of Metal-Molecule Nanocontacts

Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene

Chiral Biphenyldicarboxylic Acid Networks Stabilized by Hydrogen Bonding

Multielectron Redox Reactions Involving C-C Coupling and Cleavage in Uranium Schiff Base Complexes

Kinetics of the solvent-free hydrogenation of 2-methyl-3-butyn-2-ol over a structured Pd-based catalyst

Hydrogen bonding described using dispersion-corrected density functional theory

Three-Phase Catalytic Hydrogenation of a Functionalized Alkyne: Mass Transfer and Kinetic Studies with in Situ Hydrogen Monitoring

Surveying Molecular Vibrations during the Formation of Metal-Molecule Nanocontacts

Chiral Biphenyldicarboxylic Acid Networks Stabilized by Hydrogen Bonding

Three-Phase Catalytic Hydrogenation of a Functionalized Alkyne: Mass Transfer and Kinetic Studies with in Situ Hydrogen Monitoring

Local Effects in the X-ray Absorption Spectrum of Salt Water

Overcoming systematic DFT errors for hydrocarbon reaction energies

Stacking and spreading interaction in N-heteroaromatic systems

Multielectron Redox Reactions Involving C-C Coupling and Cleavage in Uranium Schiff Base Complexes

Kinetics of the solvent-free hydrogenation of 2-methyl-3-butyn-2-ol over a structured Pd-based catalyst

Hydrogen bonding described using dispersion-corrected density functional theory

Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene