Using metadynamics to explore complex free-energy landscapes
Metadynamics is an atomistic simulation technique that allows, within the same framework,
acceleration of rare events and estimation of the free energy of complex molecular systems …
acceleration of rare events and estimation of the free energy of complex molecular systems …
QM/Classical modeling of surface enhanced Raman scattering based on atomistic electromagnetic models
We present quantum mechanics (QM)/frequency dependent fluctuating charge (QM/ωFQ)
and fluctuating dipoles (QM/ωFQFμ) multiscale approaches to model surface-enhanced …
and fluctuating dipoles (QM/ωFQFμ) multiscale approaches to model surface-enhanced …
Molecular basis of transport of surface functionalised gold nanoparticles to pulmonary surfactant
Ligands like alkanethiol (eg dodecanethiol, hexadecanethiol, etc.) and polymers (eg poly
(vinyl pyrrolidone), polyethylene glycol-thiol) capped to the gold nanoparticles (AuNPs) are …
(vinyl pyrrolidone), polyethylene glycol-thiol) capped to the gold nanoparticles (AuNPs) are …
[图书][B] Computing Free Energy Landscapes for Materials Design
J Shi - 2022 - search.proquest.com
Designing new materials is very important and necessary for catching new development
opportunities, like 3D printing, the internet of things (IoT), cyber-physical system …
opportunities, like 3D printing, the internet of things (IoT), cyber-physical system …
Molecular basis of transport of surface functionalised gold nanoparticles to pulmonary surfactant
SI Hossain, J Sang, SC Saha, Y Gu, Z Hughes… - 2022 - bradscholars.brad.ac.uk
Ligands like alkanethiol (eg dodecanethiol, hexadecanethiol, etc.) and polymers (eg poly
(vinyl pyrrolidone), polyethylene glycol-thiol) capped to the gold nanoparticles (AuNPs) are …
(vinyl pyrrolidone), polyethylene glycol-thiol) capped to the gold nanoparticles (AuNPs) are …
Molecular Dynamics of Carbon Capture from the Emissions of an IC Engine Using ZSM-5
L Deepak, A Ganesh, RS Dit, SH Sreehari… - National Conference on …, 2021 - Springer
Rising CO2 levels due to the emissions from automobiles have been increasing the
greenhouse effect drastically. This work proposes the use of a zeolite (ZSM-5) to capture …
greenhouse effect drastically. This work proposes the use of a zeolite (ZSM-5) to capture …