[图书][B] Soft computing in chemical and physical sciences: a shift in computing paradigm

K Sarkar, SP Bhattacharyya - 2017 - taylorfrancis.com
This book can be regarded as' Soft computing for physicists and chemists self-taught'. It
prepares the readers with a solid background of soft computing and how to adapt soft …

Protein folding: Understanding the role of water and the low Reynolds number environment as the peptide chain emerges from the ribosome and folds

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 …

An adaptive mutation simulated annealing based investigation of Coulombic explosion and identification of dissociation patterns in (CO 2) n 2+ clusters

P Naskar, S Talukder, P Chaudhury - Physical Chemistry Chemical …, 2017 - pubs.rsc.org
In this communication, we would like to discuss the advantages of adaptive mutation
simulated annealing (AMSA) over standard simulated annealing (SA) in studying the …

Structural and spectroscopic studies of iodine dimer radical anion hydrated clusters: an approach using a combination of stochastic and quantum chemical methods

P Naskar, P Chaudhury - RSC advances, 2016 - pubs.rsc.org
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 …

An investigation on the structure, spectroscopy and thermodynamic aspects of Br 2 (−)(H 2 O) n clusters using a conjunction of stochastic and quantum chemical …

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 …

Mapping out reaction paths for conformational changes in (M g O) n clusters: a study based on a stochastic procedure

RH Mirdha, P Naskar, P Chaudhury - Structural Chemistry, 2018 - Springer
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 …

Controlling the isomerization dynamics of iodide acetonitrile dimer complex by optimally designed electromagnetic field: A wave packet based approach

P Naskar, S Talukder, S Ghosh… - International Journal of …, 2019 - Wiley Online Library
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 …

Optimised polychromatic field-mediated suppression of H-atom tunnelling in a coupled symmetric double well: two-dimensional malonaldehyde model

S Ghosh, S Talukder, S Sen, P Chaudhury - Molecular Physics, 2015 - Taylor & Francis
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 …

Selective bond dissociation of HOD molecule by optimally designed polychromatic IR+ UV pulse: a genetic-algorithm-based study

S Talukder, P Chaudhury, S Adhikari - Molecular Physics, 2017 - Taylor & Francis
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 …

Enhancing the branching ratios in the dissociation channels for O16O16O18 molecule by designing optimum laser pulses: A study using stochastic optimization

S Talukder, S Sen, BK Shandilya, R Sharma… - The Journal of …, 2015 - pubs.aip.org
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 …