S Sen, HP Voorheis - Journal of Theoretical Biology, 2014 - Elsevier
The mechanism of protein folding during early stages of the process has three determinants. First, moving water molecules obey the rules of low Reynolds number physics without an …
In this communication, we would like to discuss the advantages of adaptive mutation simulated annealing (AMSA) over standard simulated annealing (SA) in studying the …
In this communication we would like to explore the idea of obtaining structures and IR spectral features of I2−(H2O) n cluster with n= 2 to 6. The approach taken up by us is a two …
P Naskar, P Chaudhury - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
In this work we obtained global as well as local structures of Br2 (−)(H2O) n clusters for n= 2 to 6 followed by the study of IR-spectral features and thermochemistry for the structures. The …
Clusters can exhibit enormous structural diversities and in most cases with the increase in size, the number of conformers that can be supported by the potential energy surface …
Both symmetric and asymmetric forms of the iodide acetonitrile dimer complex are known to exist with a higher stability shown by the symmetric isomer. Dynamics of this isomerization …
The cis–cis isomerisation motion of malonaldehyde can be modelled as a symmetric double well coupled with an asymmetric double well, which includes the effect of the cis–trans out-of …
ABSTRACT A theoretical investigation of selective bond dissociation of O–H or O–D bond of HOD molecule is carried out by optimally designed electromagnetic field where optimisation …
We propose a strategy of using a stochastic optimization technique, namely, simulated annealing to design optimum laser pulses (both IR and UV) to achieve greater fluxes along …