Search results for "molecular model"
showing 10 items of 274 documents
Cobalt complex based on cyclam for reversible binding of nitric oxide
2008
We report the synthesis and theoretical calculations of nitrosyl cobalt complexes based on saturated tetraazamacrocycle for the reversible binding of nitric oxide (NO). Density-functional theory provides a rigorous theoretical framework for analysing, interpreting and investigating important parameters in order to further tune the properties of these complexes to the target application. We focus on understanding the stability of complexes in methanol solution as well as their reactivity and stability evolution in the presence of NO, O2 and higher nitrogen oxides intermediates. Calculations have been used to explore appropriate combinations of different macrocycles, metal centres and ligands…
Supramolecular functionalization and concomitant enhancement in properties of Au25 clusters
2014
We present a versatile approach for tuning the surface functionality of an atomically precise 25 atom gold cluster using specific host-guest interactions between ?-cyclodextrin (CD) and the ligand anchored on the cluster. The supramolecular interaction between the Au25 cluster protected by 4-(t-butyl)benzyl mercaptan, labeled Au25SBB18, and CD yielding Au25SBB18�?�CDn (n = 1, 2, 3, and 4) has been probed experimentally using various spectroscopic techniques and was further analyzed by density functional theory calculations and molecular modeling. The viability of our method in modifying the properties of differently functionalized Au25 clusters is demonstrated. Besides modifying their optoe…
THE DISCOVERY OF NEW HIF-1 INHIBITORS THROUGH MOLECULAR MODELING STUDIES
2010
The discovery of new inhibitors of HIF-1 transcriptional activity by virtual screening
2010
3D-QSAR study of ligands for two human olfactory receptors
2007
National audience
Monte carlo methods in quantum many-body theories
2008
This is an introduction of Monte Carlo methods for beginners and their application to some quantum many-body problems. Special emphasis is done on the methodology and the general characteristics of Monte Carlo calculations. An introduction to the applications to many-body physics, specifically the Variational Monte Carlo and the Green Function Monte Carlo, is also included.
Off-lattice models
2005
A Monte Carlo Simulation of the Stillinger-Weber Model for Si-Ge Alloys
1994
ABSTRACTThe bulk phase behavior of silicon-germanium alloys is investigated by means of a constant pressure Monte Carlo simulation of the Stillinger-Weber potential in the semi-grand-canonical ensemble. At low temperatures, Si and Ge phase separate into a Si-rich phase and a Ge-rich phase. The two-phase region is terminated by a critical point whose nature is investigated thoroughly by the multihistogram method combined with finite size scaling analysis. These results showed that the critical behavior of the alloy belongs to the mean field universality class, presumably due to the elastic degrees of freedom. We have also studied the structural properties of the mixture and found that the li…
Analysis of multilayer adsorption models without screening
1991
A class of recently introduced irreversible multilayer adsorption models without screening is analysed. The basic kinetic process of these models leads to power law behaviour for the decay of the jamming coverage as a function of height. The authors find the exact value for the power law exponent. An approximate analytical treatment of these models and previous Monte Carlo simulations are found to be in good agreement.