We develop a new symmetrized version of the Projector Quantum Monte Carlo (SPQMC) method which preserves the symmetries of the system by simultaneously sampling all symmetry related Ising configurations at each MC step and use it to study the effect of electron correlations on a single C60 molecule and its structural motifs, within the Hubbard model. Thi SPQMC method allows more accurate estima...

Interactions between the surfaces of planar and nonplanar molecules have generated considerable interest in materials chemistry as critical elements for understanding twodimensional supramolecular assembly, molecular and chiral recognition, and heterogeneous catalysis. Carbon-rich balland bowl-shaped polyaromatic molecules, such as fullerenes and fullerene fragments or buckybowls, figure promin...

The experimental electron density of sumanene, C(21)H(12), was extracted from a high resolution X-ray data set measured at 100 K and topologically analyzed. In addition to bond topological and atomic properties, information about the density distribution between adjacent molecules, which show close C···C approaches of ~3.4 Å within the columnar π-stacks in the crystal lattice, are discussed. A ...

The interaction of polycyclic aromatic hydrocarbons (PAHs) with water is paramount importance in atmospheric and astrophysical contexts. We report here a combined theoretical experimental study corannulene-water interactions low temperature matrices the matrix’s influence on photoreactivity corannulene water. was performed using mixed density functional based tight binding/force field approach ...

Tuning Separation and Coupling of Corannulene Trianion-Radicals through Sizable Alkali Metal Belts Sarah N. Spisak, Andrey Yu. Rogachev, Alexander V. Zabula, Alexander S. Filatov, Rodolphe Clérac, Marina A. Petrukhina a Department of Chemistry, University at Albany, State University of New York, Albany, NY 12222, USA. E-mail: [email protected] b Department of Chemistry, Illinois Institute ...