1) theoretical calculation 理论计算 1. Experimental research andtheoretical calculationon the craft of trash extraction of cyaniding poor liquid; 氰化厂贫液除杂工艺试验研究及理论计算 2. Advances in thetheoretical calculationresearch of sulfur isotope fractionation in sulfides; ...
AIM: To verify the effectiveness of structure-activity relationship (SAR) and theoretical calculation methods for antioxidants. METHODS: Preliminary elucidation on the differences of activities of 5 antioxidants was performed by SAR. Then semiempirical quantum chemistry method AM1 was employed to calculate...
Free energy calculation methods: A theoretical and empirical comparison of numerical errors and a new method qualitative estimates of free energy changes We present a comparison of four free energy calculation methods: thermodynamic integration (TI); traditional free energy perturbation (FEP); Bennett's...
1.The dynamic responses of Hongshui River Railway Cable-Stayed Bridge under traveling of locomotive were obtained respectively by thetheoretic calculationand filed measurement and the results of the responses obtained by the calculation and measurement were analyzed and compared.通过理论计算和现场实测,分别...
A realistic description of magnetism in a solid, for this purpose, is derived in a scheme starting from a DFT calculation of the spin density or density matrix. Calculations are performed for electron vortex beams passing through magnetic solids and a magnetic signal, defined as a difference in...
electronic and nuclear motion, which ultimately reduces the problem to three steps: (i) the calculation of molecular potential energy surfaces by electronic structure calculations, (ii) the treatment of nuclear motion, e.g., vibrations, and (iii) statistical mechanical averaging over relevant configur...
www.nature.com/scientificreports OPEN An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in received: 17 July 2015 (DyY)Zr O Combining anaccepted:21October2015 27 Experimental Approach withPublished:18February2016 Theoretical Calculation Liu Qu1, Kwang-Leong Choy1 & ...
Evaluation of the applicability of earth pressure distribution and calculation methods for large-section quasi-rectangular shield tunnel in sandy stratum Based on a large-section quasi-rectangular shield tunnel project of Zhengzhou Metro Line 8, this study conducts a full-scale field experiment to inves...
14.Calculation and Analysis in Power Network Line Loss Based on Parameter Estimation基于参数辨识的电力网线损理论计算与分析 15.Empirical Analysis of Value-at-Risk Estimation Methods Using Extreme Value Theory;极值理论(EVT)方法用于受险价值(VaR)计算的实证比较与分析 ...
Calculation methods For nuclear reaction simulations various input parameters are needed, such as nuclear masses, characteristics of the ground and excited states of the nucleus, level densities, optical potentials, GDR parameters and so on. For calculations using software packages such as ALICE, EMPIRE...