<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

APS March Meeting Abstracts, C23.

Theoretical Studies on the Metallic Covering on Fullerene Molecules

Lectures On Methods Of Electronic Structure Calculations-Proceedings Of The {\ldots}

34100 Trieste, Italy

A modified shape normalization, which was successfully used earlier for monoporous pellets, has now been defined for pellets which have a biporous structure. Such a normalization consolidates the η-gf curves into a single curve. The biporous effectiveness for any arbitrary shape can now be evaluated with a high degree of accuracy using the infinite slab effectiveness. With this modification, the spread in the curves for various shapes is less than 6%. © 1995.

The Chemical Engineering Journal and The Biochemical Engineering Journal

Shape normalization of biporous pellets

We present an ab initio molecular dynamics study of the atomic and electronic structure of SbN (N=2-8 and 12) clusters within the local density approximation and pseudopotential representation of the electron-ion interaction. Simulated annealing calculations have been done for 6-, 7-, 8- and 12-atom clusters. While for Sb4 a bent rhombus is about 2 eV higher in energy than a regular tetrahedron, we find that it plays an important role in the structure of larger clusters. For Sb8 we obtain two weakly interacting tetrahedra to be of lowest energy. However, this is nearly degenerate with a bent rhombus interacting with a distorted tetrahedron. Further, our calculations suggest a bent rhombus based structure for Sb 12 cluster indicating the observation of Sb4n clusters in Sb vapor condensation cell to be due to abundance of Sb4 clusters. A large gap is found to exist between the highest and the next occupied Kohn-Sham eigenvalues of the lowest energy isomers of 3-, 5- and 7-atom clusters. This is in agreement with the abundance of cations of these clusters in the laser ablation experiments. {\textcopyright} 1995 American Institute of Physics.

Fulltext

The Journal of Chemical Physics

Ab initio molecular dynamics study of antimony clusters

Lectures on Methods of Electronic Structure Calculations

Atomic and Electronic Structure of Clusters From Car-Parrinello Method

A methodology for solving the hollow fibre bioreactor design equations for a power-law-type velocity profile in the lumen is presented. The algorithm presented in this communication can be applied to any non-Newtonian fluid with an arbitrary velocity profile. © 1994.

Solution of hollow fibre bioreactor design equations: the case of power-law fluids

The electronic structure and relative stability of icosahedral Al12M (M=transition metal) clusters have been studied using the density functional theory within the local spin density approximation. Our calculations predict large binding energies for clusters with M atom in the middle of a d series in agreement with the occurrence of Al12W phase in these alloys and provide an insight into the understanding of the stability of AlM quasicrystals. {\textcopyright} 1994 The American Physical Society.

Physical Review B

Electronic structure and relative stability of icosahedral Al-transition-metal clusters

Cellular automata (CA) rules for a model surface reaction with Eley-Rideal step (exemplifying CO oxidation) have been formulated. The CA simulations corroborate the earlier known Monte Carlo (MC) simulation results and show qualitative and near quantitative resemblance. The results are analyzed and discussed in the light of MC and mean field solutions. © 1994.

Chemical Physics Letters

Cellular automata modelling of a surface catalytic reaction with Eley-Rideal step: the case of CO oxidation

The effect of convective flow induced by an external pressure gradient on the performance of a biporous pellet has been studied. The effectiveness factor of such a pellet depends on the convective flow parameter, λ, the Thiele modulus, and α, which characterizes the ratio of macropore to micropore diffusion times. Considerable enhancement in effectiveness due to convection occurs, especially when macropore diffusion is the controlling step. © 1994, American Chemical Society. All rights reserved.