Conformational Analysis for Hydrated Ethylene Imine Oligomer Models by Quantum Chemical Calculations
نویسندگان
چکیده
منابع مشابه
[Analysis of enzymatic reactions by quantum chemical calculations].
Density functional theory (DFT) is now extensively used as a research tool for the investigation of structure and reactivity of biological systems; however, its high computational demands still restrict the applicability of DFT to systems of a few tens up to one hundred atoms. A combined quantum mechanical/molecular mechanical (QM/MM) approach is applicable as an important method to study whole...
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In order to simulate electrochemical reactions in the framework of quantum chemical methods, density functional theory, methods can be devised that explicitly include the electrochemical potential. In this work we discuss a Grand Canonical approach in the framework of density functional theory in which fractional numbers of electrons are used to represent an open system in contact with an elect...
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ژورنال
عنوان ژورنال: Polymer Journal
سال: 2009
ISSN: 1349-0540,0032-3896
DOI: 10.1295/polymj.pj2009115