نتایج جستجو برای: chemical method
تعداد نتایج: 1959288 فیلتر نتایج به سال:
We extend our previous work on the construction of new approximations of the variational coupled cluster method. By combining several linked pair functional transformations in such a way as to give appropriately balanced infinite-order contributions, in order to approximate (L) well at all orders, we formulate a new quantum chemical method, which we name quasi-variational coupled ...
Analytical second derivatives for the normalized elimination of the small component (NESC) method are derived for the first time and implemented for the routine calculation of NESC vibrational frequencies and other second order molecular properties using the scalar relativistic form of NESC. Using response theory, the second derivatives of the transformation matrix U connecting the large and th...
abstract part one: the electrode oxidation potentials of a series of eighteen n-hydroxy compounds in aqueous solution were calculated based on a proper thermodynamic cycle. the dft method at the level of b3lyp-6-31g(d,p) was used to calculate the gas-phase free energy differences ,and the polarizable continuum model (pcm) was applied to describe the solvent and its interaction with n-hydroxy ...
The chemical master equation is solved by a hybrid method coupling a macroscopic, deterministic description with a mesoscopic, stochastic model. The molecular species are divided into one subset where the expected values of the number of molecules are computed and one subset with species with a stochastic variation in the number of molecules. The macroscopic equations resemble the reaction rate...
The biological world offers continuous inspiration for investigators in the field of lab-on-a-chip and especially in nanofluidics where the old adage ‘Natura Artis Magistra’ (nature teaches the art) certainly seems to hold true. An active area of exploration is for example the use of motor proteins, that perform functions on chip fuelled by ATP. In this focus paper we want to draw the attention...
In this paper, we review the construction of low-dimensional manifolds of reduced description for equations of chemical kinetics from the standpoint of the method of invariant manifold (MIM). MIM is based on a formulation of the condition of invariance as an equation, and its solution by Newton iterations. A review of existing alternative methods is extended by a thermodynamically consistent ve...
all analytical methods are generally based on the measurement of a parameter or parameters which are somehow related to the concentration of the species.an ideal analytical method is one in which the concentration of a species can be measured to a high degree precision and accuracy and with a high sensitivity. unfortunately finding such a method is very difficult or sometimes even impossible.in...
for several years, researchers in familiarity of efl teachers with post-method and its role in second and foreign language learners’ productions have pointed out that the opportunity to plan for a task generally develops language learners’ development (ellis, 2005). it is important to mention that the critical varies in language teaching was shown is the disappearances of the concept of method ...
in this paper, a chebyshev finite difference method has been proposed in order to solvenonlinear two-point boundary value problems for second order nonlinear differentialequations. a problem arising from chemical reactor theory is then considered. the approachconsists of reducing the problem to a set of algebraic equations. this method can be regardedas a non-uniform finite difference scheme. t...
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