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ab-initio-molecular-dynamics
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Enhanced autoionization of water at phospholipid interfaces
, Article Journal of Physical Chemistry C ; Volume 117, Issue 1 , 2013 , Pages 510-514 ; 19327447 (ISSN) ; Partovi Azar, P ; Jadidi, T ; Anvari, M ; Jand, S. P ; Nafari, N ; Tabar, M. R. R ; Maass, P ; Bakker, H. J ; Bonn, M ; Sharif University of Technology
2013
Abstract
The structure and autoionization of water at the water-phospholipid interface are investigated by ab initio molecular dynamics and ab initio Monte Carlo simulations using local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation energy functional. Depending on the lipid headgroup, strongly enhanced ionization is observed, leading to the dissociation of several water molecules into H+ and OH- per lipid. The results can shed light on the phenomena of the high proton conductivity along membranes that has been reported experimentally
Theoretical Investigation of Ab-initio MD Approach to Increase the Efficiency and Accuracy of VCD Spectrum Calculation
, M.Sc. Thesis Sharif University of Technology ; Jamshidi, Zahra (Supervisor)
Abstract
Understanding of the Molecules is the main purpose of the chemistry. Ab-initio molecular dynamics (AIMD) as a branch of the computational chemistry, tries to give us a deep comprehension of the molecule, and its chemical, physical and optical activities. This comprehension, relies on the accuracy of quantum mechanics, in addition to the speed of the classical mechanics. The mixing of the quantum mechanics and the classical mechanics could simulate activities of the atoms in the time-domain, provided the mixing is done with precaution. This, in turn, helps us to forecast the response of a molecule in different situations, and also translating the macroscopic phenomena in a nanoscopic...