نتایج جستجو برای: potential energy
تعداد نتایج: 1654843 فیلتر نتایج به سال:
in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...
in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...
the interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the monte carlo simulation. in this paper we present quantitative results of monte carlo calculations of potential energies of ...
abstract nowadaysphotovoltaic solar cells (pvs) areacknowledged the fastest growing energy technology in the word, however, they only account for only fraction of current global renewable energy capacity. it isrecognized that this incomplete market penetration has been largely a result of the technology’sexcessive cost. so researchers are trying to find innovative, economic way with theaim of ...
An empirical potential energy surface has been developed for the Ne·OH/D complexes from the experimentally observed vibrational and rotational energy levels with ab initio calculations being used for initial esti-
air conditioning refrigerant r134a has value of global warming potential (gwp) 1300, which is much higher than mac directive (gwp below 150) passed in july 2006. this prompted a search for alternative refrigerant with gwp value less than 150. r1234yf is a new refrigerant which has lower gwp value of 4. effect of blower speed has been compared and flammability issue of r1234yf has been addressed...
using the gaussian 2003 software and mp2 /6 – 311+ g method for the c2h4 : o2, co:cl2 andco2:co2 pairs and mp2/6-311++g** method for the co2:h2o pair and b3lyp/6-31g methodfor the o2:o2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(c2h4:o2, co:cl2, co2:h2o, o2:o2 and co2:co2 pairs) as a function of thedistances between the centers of two considere...
The potential energy surface of an off-lattice model protein is characterized in detail by constructing a disconnectivity graph and by examining the organisation of pathways on the surface. The results clearly reveal the frustration exhibited by this system and explain why it does not fold efficiently to the global potential energy minimum. In contrast, when the frustration is removed by constr...
the basics of quantum mechanics and statistical thermodynamics were used to predict the potential energy and intermolecular forces of asphaltene molecules. the parameters associated with the chemical structure were also estimated for a specific asphaltene molecule to predict the mie potential function. based on the structural results, a new form of the virial eos with peneloux correction was de...
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