<p>Shiv Nadar University is a comprehensive, multidisciplinary, research-focused, and student-centric University offering a full range of academic programs at the undergraduate, postgraduate and doctoral level. With state-of-the-art infrastructure, the University comprises of academic wings, sophisticated labs, international standard sports facilities, amphitheaters, auditorium, conference rooms and smart classrooms. The University&rsquo;s goal is to become internationally recognized for the quality of its research and creative endeavors and their applicability to improving quality of life, generating new insights and expanding the boundaries of human knowledge creativity. Committed to excellence in teaching, research and service, the University aims to serve the higher education needs of India and the world beyond.</p>

Shiv Nadar University

Center for Informatics

World University root node

World Science, Singapore

Lectures on methods of electronic structure calculations

A model for the decagonal phase of the Al13Fe4 system is proposed. The electronic structure is calculated within the tight-binding method. Results for the local and the integrated electronic density of states at particular sites are presented.

Journal of Physics: Condensed Matter

Electronic structure of a quasicrystalline model for Al13Fe 4

The mass balance equations for hollow fibre bioreactors have been solved for the zero-order limit of the Michaelis-Menten kinetics. As in the case of first-order reactions, the membrane and spongy matrix equations can be decoupled from the overall set of equations. For the case of the substrate remaining constant everywhere in the reactor a solution in terms of hypergeometric series is possible. For the substrate exhaustion case the extinction radius is a non-linear function of the system parameters and thus the equations have to be solved by numerical methods. © 1993.

The Chemical Engineering Journal

Solution of hollow fibre bioreactor design equations for zero-order limit of Michaelis-Menten kinetics

The electronic and atomic structure of Sb4 and Sb8 clusters is studied using the ab initio molecular dynamics method in the local density approximation. While for Sb4 a regular tetrahedron is about 2.0 eV lower in energy than a bent rhombus, for Sb8 two weakly interacting tetrahedra lie only 0.117 eV lower in energy than a bent rhombus interacting with a stretched tetrahedron, indicating the importance of the bent rhombus structure for larger clusters. The binding energy of Sb8 relative to two noninteracting tetrahedra is about 0.5 eV. These results are in excellent agreement with the experimental data. {\textcopyright} 1993 The American Physical Society.

Physical Review B

Electronic and atomic stuctures of Sb4 and Sb8 clusters

An algorithm for solving bidispersed catalyst pellet problems is presented in this communication. This algorithm is a new application of the classical shooting method with Newton correction to a very important class of reaction-diffusion problems. The usefulness of the algorithm is illustrated with two case studies. © 1993.

Computers and Chemical Engineering

An algorithm for solving bidisperse catalyst pellet problems

We present results of the electronic structure and stability of some forty valence electron icosahedral Al12X (X=B, Al, Ga, C, Si, Ge, Ti and As) clusters within the local spin density functional theory. It is shown that the stability of the Al13 cluster can be substantially enhanced by proper doping. For neutral clusters, substitution of C at the center of the icosahedron leads to the largest gain in energy. However, Al12B- is the most strongly bound in this family. These results are in agreement with the recent experiments which also find Al12B- to be highly abundant. {\textcopyright} 1993 The American Physical Society.

Physical Review Letters

Enhanced stability of magic clusters: A case study of icosahedral Al12X, X=B, Al, Ga, C, Si, Ge, Ti, As

We present a tight-binding model for the electronic structure of solid C60 using four (one 2s and three 2p) orbitals per carbon atom. The model has been developed by fitting the tight-binding parameters to the ab initio pseudopotential calculation of Troullier and Martins (1992) in the face-centred cubic (Fm3) phase. Following this, calculations of the energy bands and the density of electronic states have been carried out as a function of the lattice constant. Good agreement has been obtained with the observed lattice-constant dependence of Tc using McMillan's formula. Furthermore, calculations of the electronic structure are presented in the simple cubic (Pa3) phase.