Direct Evaluation of the Hyperconjugative Interactions in 1,1,1-Trihaloethane (CH3CX3, X = F, Cl, and Br)

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Assessment of Intra- and Intermolecular Effects by Computational NMR

This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...

EPFL2012

Conformational Preferences of Gas-Phase Helices: Experiment and Theory Struggle to Agree: The Seven-Residue Peptide Ac-Phe-(Ala)5-Lys-H+

Thomas Rizzo

The physical chemistry of bio molecules in the gas phase is progressing at a rapid pace. One of the most promising areas is the determination of the conformations of biologically important molecules. Quantitative determination of their relative energies is ...

Wiley-V C H Verlag Gmbh2012

Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U

Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed calculations on the h ...

2012

Revised self-consistent continuum solvation in electronic-structure calculations

Nicola Marzari, Oliviero Andreussi

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...

2012

Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme

Matthew Wodrich, Anne-Clémence Corminboeuf

Detailed knowledge of hydrocarbon radical thermochemistry is critical for understanding diverse chemical phenomena, ranging from combustion processes to organic reaction mechanisms. Unfortunately, experimental thermochemical data for many radical species t ...

2012

Spectroscopic Probes of Conformational Isomerization of Biological Molecules in a Cold Ion Trap

Caroline Seaiby

The function of biologically active molecules depends both on their structure and on their conformational dynamics. In solution, intramolecular interaction with the solvent will influence different biological processes, i.e. protein folding. However second ...

EPFL2011

NMR Study of Ligand Exchange and Electron Self-Exchange between Oxo-Centered Trinuclear Clusters [Fe3(μ3-O)(μ-O2CR)6(4-R´py)3]+/0

André Merbach, Lothar Helm

The syntheses, single crystal X-ray structures, and magnetic properties of the homometallic mu(3)-oxo trinuclear clusters Fe-3(mu(3)-O)(mu-O2CCH3)(6)(4-Phpy)(3) (1) and F(e)3(mu(3)-O)(mu-O(2)CAd)(6)(4-Mepy)(3) (2) are reported (Ad = adamanta ...

American Chemical Society2011

How Space-Filling Is a Pyridine Lone Pair?

The torsional barriers of 2'-substituted 2-arylpyridines have been probed experimentally (by using dynamic NMR spectroscopy) and computationally (by using density functional theory). Due to the compressibility of the lone pair, the torsional barriers of th ...

2011

How do electron localization functions describe p-electron delocalization?

Anne-Clémence Corminboeuf

Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced elect ...

Royal Society of Chemistry2011

Overcoming systematic DFT errors for hydrocarbon reaction energies

Matthew Wodrich, Anne-Clémence Corminboeuf

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

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Assessment of Intra- and Intermolecular Effects by Computational NMR

Daniel Filipe Dos Santos Alves Jana

EPFL2012

Conformational Preferences of Gas-Phase Helices: Experiment and Theory Struggle to Agree: The Seven-Residue Peptide Ac-Phe-(Ala)5-Lys-H+

Thomas Rizzo

Wiley-V C H Verlag Gmbh2012

NMR Study of Ligand Exchange and Electron Self-Exchange between Oxo-Centered Trinuclear Clusters [Fe3(μ3-O)(μ-O2CR)6(4-R´py)3]+/0

André Merbach, Lothar Helm

American Chemical Society2011