نتایج جستجو برای: new energies
تعداد نتایج: 1893861 فیلتر نتایج به سال:
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
We present the derivation of a new molecular mechanical force field for simulating the structures, conformational energies, and interaction energies of proteins, nucleic acids, and many related organic molecules in condensed phases. This effective two-body force field is the successor to the Weiner et al. force field and was developed with some of the same philosophies, such as the use of a sim...
A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic energy (T(c)) is computed using the density-functional theory virial relation. Based on our calc...
recently, the use of renewable energies has increased to environmental pollution, limitation of fossil energy resources and energy security one of the means that enable us to use such energies is fuel cells (fc). however, there are many problems in the commercialization of fc from an economically and operation perspective. one of the most important problems is heat management. new heat pipes...
the outcome of this research is a practical framework for “idea generation phase of new product development process based on customer knowledge”. in continue, the mentioned framework implemented in a part of iran n.a.b market and result in segmenting and profiling this market. also, the critical new product attributes and bases of communication message and promotion campaigns extracted. we have...
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