molecular orbitals calculationsnitrogen compounds/ energy differencegeometrical isomersdiazenefluoro derivativesbond-orbital calculationsN 2H 2H 2HFN 2F 2Improved bond-orbital calculations of the differential stability of cis—trans isomers in N 2H 2, NF and N 2F 2 show that the general trend along ...
Using exact calculation of the Helmholtz free energy for this model, we consider bond rupture single events. The bond designated for rupture is chosen by minimizing the free-energy difference for the process, over all (nonbackbone) bonds in the network. Plotting the free-energy profile along ...
Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations Article Open access 21 July 2016 First principles calculation of electronic, phonon and thermal properties of hydrogenated germanene Article 13 May 2019 Data availab...
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 ...
Kinetic energy density and covalent bonding – a complementary analysis at the border of bond and no bondElectronic supplementary information (ESI) available: Computational details regarding DFT and LOL calculations, optimized geometries, and...
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, ...
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 (...
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 ...
Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds Article 16 April 2015 Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches Article Open access 23 September 2015 Quantitative relationships between bond le...
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 ...