Dr. R.W.A. Havenith

Capturing the elusive aromaticity of bicalicene. Phys. Chem. Chem. Phys. 15, 3286-3293 (2013).
Decomposition Pathways of the Neutral and Protonated Formamide in Some Lower-Lying Excited States. J. Phys. Chem. A 117, 7904-7917 (2013).
Explanation of the site-specific spin crossover in Fe(mtz)6(BF4)2. Dalton Trans. 42, 14702-14709 (2013).
Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods. J. Chem. Phys. 139, 014109 (2013).
Gold Nanowires: A Time-Dependent Density Functional Assessment of Plasmonic Behavior. J. Phys. Chem. C 117, 17196-17204 (2013).
The influence of side-chain position on the optoelectronic properties of red-emitting conjugated polymer. Macromol. Chem. Phys. 214, 967-974 (2013).
Modern plastic solar cells: materials, mechanisms and modeling. Mater. Today 16, 281-289 (2013).
Molecular and solid state structure of 4,4'-bis(tetrahydrothiopyranyl). J. Mol. Struct. 1036, 115-120 (2013).
Molecular flexibility and structural instabilities in crystalline L-methionine. Biophys. Chem. 180-181, 76-85 (2013).
Particle on a Boron Disk: Ring Currents and Disk Aromaticity in B202-. Inorg. Chem. 52, 10595-10600 (2013).
Synthesis and Structural Characterization of Heteroboroxines with MB2O3 Core (M = Sb, Bi, Sn). Inorg. Chem. 52, 1424-1431 (2013).
Using Raman spectroscopy to understand the origin of the phase transition observed in the crystalline sulfur based amino acid L-methionine. Vib. Spectrosc. 65, 132-141 (2013).