The nitric acid oxidation of multiwalled carbon nanotubes leading to surface carboxylic
groups has been investigated both experimentally and theoretically. The experimental results …

Gradient‐corrected density functional computations with triple‐zeta‐type basis sets were
performed to determine the preferred protonation site and the absolute gas‐phase proton …

Phthiocerol dimycocerosate (DIM) is a major virulence factor of the pathogen Mycobacterium
tuberculosis (Mtb). While this lipid promotes the entry of Mtb into macrophages, which …

The structure of the potential energy surface for the intramolecular electron transfer (IET) of
four different model radical cations has been determined by using reaction path mapping and …

A new solid-state NMR-based strategy is established for the precise and efficient analysis of
orientation and dynamics of transmembrane peptides in fluid bilayers. For this purpose, …

The synthesis of all-cis amide (NtBu)-glycine oligomers up to 15 residues long by a blockwise
coupling approach is reported. The structure and dynamical behavior of these peptoids …

We present the computational results of removing mono and di-hydrogen atoms from the
naphthalene cation. Calculations are performed at the B3LYP level with an extended basis. …

The addition of cholesterol to the monoolein-based lipidic cubic phase (LCP) has been
instrumental in obtaining high-resolution crystal structures of several G protein-coupled receptors…

A reconsideration of Car–Parrinello molecular dynamics using only atom centred basis
functions is presented by doing direct propagation of molecular orbitals in conjunction with …

Examination of local folding and H-bonding patterns in model compounds can be extremely
informative to gain insight into the propensity of longer-chain oligomers to adopt specific …