s portfolio to reduce its emissions over time, it is forward-looking and prone to limitations. As a result, BlackRock publishes MSCI’s ITR metric for its funds in temperature range bands. The bands help to underscore the underlying uncertainty in the calculations and the variability o...
Evidence for long-range repulsive atomic interactions in metals from bond energy calculationsThe first and second nearest neighbor bond energies are calculated for a variety of liquid metals from heat of vaporization,density, and surface tension data using a simple pair-wise interaction model of ...
s portfolio to reduce its emissions over time, it is forward-looking and prone to limitations. As a result, BlackRock publishes MSCI’s ITR metric for its funds in temperature range bands. The bands help to underscore the underlying uncertainty in the calculations and the variability of the ...
Z.L. acknowledges support for the RCF experiments, TEA and LCA calculations from the National Natural Science Foundation of China (grant no. 52206236), the Natural Science Foundation of Jiangsu Province (grant no. BK20220837) and the Fundamental Research Funds for the Central Universities (...
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996). CAS Google Scholar Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis...
89 (2006)2262 for a series of fixed values of the X···H···X angle, with all other geometric parameters being optimized (UB3-LYP/6-31G(d)), followed by single-point G3(MP2)-RAD energy calculations. The calculated geometries are displayed in Fig. 3, while the varia- tions in...
The bands help to underscore the underlying uncertainty in the calculations and the variability of the metric. What are the key assumptions and limitations of the ITR metric? This forward-looking metric is calculated based on a model, which is dependent upon multiple assumptions. Also, there are...
Ab Initio Calculations of the Relative Resonance Stabilization Energies of Allyl and Benzyl Radicals David A. Hrovat and Weston Thatcher Borden The Journal of Physical Chemistry1994,98(41), 10460-10464 DOI:1021/j100092a014 The stabilization energy of a vinyl group (in the allyl radical) and a ...
The theoretical calculations are very interesting, but calculated BDEs are not included in this book. 1.3 Why we need reliable BDEs The BDE measurements of organic compounds started in the 1930s. Szwarc first summa- rized many experimental BDEs in organic compounds (1950SZW). The earlier ...
The enantioselective aspects of the work were supported by the National Institutes of Health under grant R35GM130387 and the catalyst development was supported by the Director, Office of Science, of the US Department of Energy under contract number DE-AC02-05CH11231. Calculations were performed ...