The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets. Also, the effect of the ZPE on rotational barrier was analyzed. We have found that σ and π energies contribution stabilize a staggered conformation. The σ(s) molecular orbital stabilizes the staggere...

Orbital-free molecular dynamics is used to perform calculations for aluminum in the warm dense matter regime. The dynamic structure factor obtained from the orbital-free calculations are compared with the dynamic structure factor obtained from pseudo-atom molecular dynamics calculations. These comparisons are made at 5, 20, and 50 eV for wavenumbers that span the single particle, generalized hy...

The high facioselectivity in the epoxidation of 4-deoxypentenosides (4-DPs) by dimethyldioxirane (DMDO) correlates with a stereoelectronic bias in the 4-DPs' ground-state conformations, as elucidated by polarized-pi frontier molecular orbital (PPFMO) analysis.

During the last twenty years the Polyhedral Skeletal Electron Pair Theory and the isolobal analogy have provided a theoretical basis for the rapid experimental developments, which have occurred in metal cluster chemistry. These theoretical principles have been underpinned by m.o. calculations on specific molecules and more generally by the Tensor Surface Harmonic Theory. This paper will review ...

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

The NICSzz-scan curves of aromatic organic, inorganic and “all-metal” molecules in conjunction with symmetry-based selection rules provide efficient diagnostic tools of the σ-, πand/or double (σ + π)-aromaticity. The NICSzz-scan curves of σ-aromatic molecules are symmetric around the z-axis, having half-band widths approximately less than 3 Å with the induced diatropic ring current arising from...

We give a short personally-biased review on the recent progress in our understanding of gravitational radiation reaction acting on a point particle orbiting a black hole. The main motivation of this study is to obtain sufficiently precise gravitational waveforms from inspiraling binary compact stars with a large mass ratio. For this purpose, various new concepts and techniques have been develop...

We propose and implement an alternative approach to the original Car–Parrinello method where the density matrix elements ~instead of the molecular orbitals! are propagated together with the nuclear degrees of freedom. Our new approach has the advantage of leading to an O(N) computational scheme in the large system limit. Our implementation is based on atom-centered Gaussian orbitals, which are ...

purpose : to report a patient with orbital pseudotumor masquerading as orbital cellulitis case report : a 42-year-old woman was referred to orbit and oculoplastic clinic with 6 days history of left orbital pain, proptosis, lid edema and fever. clinical finding included severe lid edema, chemosis, conjunctival injection and severe restriction in extraocular motility. she was diagnosed as orbital...