Systematic Error Estimation for Chemical Reaction Energies
نویسندگان
چکیده
منابع مشابه
Calculation of chemical reaction energies using the AM05 density functional
We present results that compare the accuracy of the AM05 density functional (Armiento and Mattsson, Phys Rev B 2005, 72, 085108; Mattsson et al., J Chem Phys 2008, 128, 084714) to a set of chemical reaction energies. The reactions were generated from the singlet species in the well-known G2 test suite (Curtiss et al., J Chem Phys 1991; Curtiss et al., J Chem Phys 1997; 106, 1063). Our results s...
متن کاملSystematic Error Modeling and Bias Estimation
This paper analyzes the statistic properties of the systematic error in terms of range and bearing during the transformation process. Furthermore, we rely on a weighted nonlinear least square method to calculate the biases based on the proposed models. The results show the high performance of the proposed approach for error modeling and bias estimation.
متن کاملchannel estimation for mimo-ofdm systems
تخمین دقیق مشخصات کانال در سیستم های مخابراتی یک امر مهم محسوب می گردد. این امر به ویژه در کانال های بیسیم با خاصیت فرکانس گزینی و زمان گزینی شدید، چالش بزرگی است. مقالات متعدد پر از روش های مبتکرانه ای برای طراحی و آنالیز الگوریتم های تخمین کانال است که بیشتر آنها از روش های خاصی استفاده می کنند که یا دارای عملکرد خوب با پیچیدگی محاسباتی بالا هستند و یا با عملکرد نه چندان خوب پیچیدگی پایینی...
Unbiased Estimation of Parameter Sensitivities for Stochastic Chemical Reaction Networks
Estimation of parameter sensitivities for stochastic chemical reaction networks is an important and challenging problem. Sensitivity values are important in the analysis, modeling and design of chemical networks. They help in understanding the robustness properties of the system and also in identifying the key reactions for a given outcome. In a discrete setting, most of the methods that exist ...
متن کاملCumulative Risk Estimation for Chemical Mixtures
In reality, humans are always exposed to a combination of toxic substances and seldom to a single agent. Simultaneous exposure to a multitude of chemicals could result in unexpected consequences. The combined risk may lead to greater or less than a simple summation of the effects induced by chemicals given individually. Here, a method is proposed for estimating the cumulative risk which is the ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2016
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.6b00318