CO2 capture in amine solutions: modelling and simulations with non-empirical methods
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Calculation of electromagnetic cross sections from surface integral equation simulations, a popular approach in microwave studies and recently also in optics and plasmonics, requires only a single post-processing step, which can, however, be very sensitive ...
We present a systematic study of B-DNA flexibility in aqueous solution using long-scale molecular dynamics simulations with the two more recent versions of nucleic acids force fields (CHARMM27 and parmbsc0) using four long duplexes designed to contain seve ...
Due to the current interest in nanotechnology, there is a strong desire for comprehensive knowledge on the underlying mechanisms governing the nanometric machining process. This article employs molecular dynamics to study nanomachining in ductile crystalli ...
In this paper, analysis of a novel class of A/D converters based on asynchronous delta modulation (DM) is presented and a high level model is realized for the same. Using the high level model, analytical expressions are derived for the calculation of the i ...
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This paper studies non-cryptographic authenticated broad- cast in radio networks subject to malicious failures. We in- troduce two protocols that address this problem. The first, NeighborWatchRB, makes use of a novel strategy in which honest devices monito ...
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Molecular dynamics simulations were performed to estimate the dissociation energies of helium interstitials, vacancies and self-interstitial atoms from small helium-vacancy clusters. Several sets of empirical potentials have been tested and compared with a ...
We have investigated the mechanism of proton transfer in the lowest photoexcited state of 7-hydroxyquinoline·(NH3)3 using TDDFT based molecular dynamics. We observe a concerted mechanism according to which all protons are transferred simultaneously in a fa ...
A new transformation based on the Staudinger reaction is described, and its application in the design of a novel switch element to control peptide folding is demonstrated. We found that the azide switch is activated rapidly in water to promote acyl transfe ...
Impurities are known to have a significant impact on materials properties. In particular, the presence of impurities can change mechanical properties and stabilize the microstructure by reducing grain growth and recrystallization processes. In the past ato ...