Semiconductor p-n junctions are essential building blocks for electronic and optoelectronic devices. In conventional p-n junctions, regions depleted of free charge carriers form on either side of the junction, generating built-in potentials associated with uncompensated dopant atoms. Carrier transport across the junction occurs by diffusion and drift processes influenced by the spatial extent o...

We analyze the effects of Zeeman degeneracies on the long-range interactions between like Rydberg atoms, with particular emphasis on applications to quantum-information processing using the van der Waals blockade. We present a general analysis of how degeneracies affect the primary error sources in blockade experiments, emphasizing that blockade errors are sensitive primarily to the weakest pos...

We present faster sequential and parallel algorithms for computing the solvent accessible surface area (ASA) of protein molecules. The ASA is computed by finding the exposed surface areas of the spheres obtained by increasing the van der Waals’ radii of the atoms with the van der Waals’ radius of the solvent. Using domain specific knowledge, we show that the number of sphere intersections is on...

A comparative study of 36 molecular descriptors derived from the topological distance matrix and van der Waals space is carried out within this paper. They are partitioned into 16 generalized topological distance matrix indices, 11 topological distance indices known in the literature (seven obtained from eigenvalues/eigenvectors of distance matrix), and 9 van der Waals molecular descriptors. Th...

Rotationally resolved WV-spectra are presented for the 4 bands of benzene-Kr and benzene-Xe complexes yielding precise rotational constants and van der Waals bond lengths for the ground and excited vibronic state, and electronic band shifts. These values complement the previously published data for the other rare gases and the various quantities have now been determined for all the benzene-rare...

Herein we report the crystal structure and synthesis of two cocrystallized complexes, [Fe(C(7)H(7)O(2))(C(9)H(12)NO(2))](0.6)[Fe(C(7)H(7)O(2))(C(8)H(10)NO(2))](0.4). The molecules crystallize as layers in the bc plane with van der Waals interactions allowing the alkyl chains to interact and the ferrocene units to form a herringbone pattern up the c axis. Every second layer is linked via N-H⋯O h...

Noncovalent interactions are ubiquitous in molecular and condensed-phase environments, and hence a reliable theoretical description of these fundamental interactions could pave the way toward a more complete understanding of the microscopic underpinnings for a diverse set of systems in chemistry and biology. In this work, we demonstrate that recent algorithmic advances coupled to the availabili...

The H+LiF(X (1)sigma(+),upsilon=0-2,j=0)-->HF(X (1)sigma(+),upsilon',j')+Li(2S) bimolecular process is investigated by means of quantum scattering calculations on the chemically accurate X 2A' LiHF potential energy surface of Aguado et al. [A. Aguado, M. Paniagua, C. Sanz, and J. Roncero, J. Chem. Phys. 119, 10088 (2003)]. Calculations have been performed for zero total angular momentum for tra...

Nonadiabatic interactions in the NeICI van der Waals complex have been explored in the lowest energy triad ofICI ion-pair states (~39 000 cm-I). Dispersed fluorescence measurements reveal emission characteristic of multiple ion-pair electronic states, with the relative contributions from the E(0 +), P(1), and D I (2) states changing with the initial ICI vibrational excitation (VICI)' Emission d...

Stability of self-similar solutions for van der Waals driven thin film rupture.