Molecular orbital and valence bond theoryNuclear quantum effectsPath integralKleinert’s variational perturbation theoryIsotope effectsWe discuss quantum mechanical methods for the description of the potential energy surface and for the treatment of nuclear quantum effects in chemical and biological applications...
Department of Mechanical and Energy Engineering, Southern University of Science and Technology, Shenzhen 518055, People’s Republic of China 4. Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics, Wuhan University of Technology, Wuhan 430070, People’s Republic of China 5....
Without a particle on a path, the dynamics of the rotor will be governed by the kinetic energy and the potential energy V(ϑ). The full Lagrangian of the coupled system becomes [5] It provides two equations of motion (EOM), which are listed in the Appendix section. We integrate the ...
Various theoretical models have been proposed through mechanical aging experiments. Kuhn et al. [30] defined the rheological energy density model and mechanical dissipation function to study mechanical aging, introducing the concept of entropy in mechanical degradation. Moore et al. [31] raised that t...
(1) and (2) for mechanical waves, take the role of the energy, the site energy, the orbital function, and the hopping amplitude in the quantum TB model, respectively. The model represented in Eq. (2) has two free parameters, the site-frequency fn and the mechanical hopping C. ...
e, f Negative integrated crystal orbital Hamilton population ( − ICOHP) values reported as a function of the strain applied along [001] direction for various Zn-coordinated atom pairs. g Schematic illustration of the CALF-20 phase transition implying uniaxial tensile strain. h Energy ...
View Solution Write is quantum mechanical liquid i.e. helium (II) ? Give its two important characteristics. View Solution Usefulness Of Bohr's Model|Limitations Of Bohr's Model|Developments Leading To Quantam Or Wave Mechanical Model Of Atom|Dual Nature Of Matter And Radiation|De Broglie's Equ...
Lithium-ion batteries have always been a focus of research on new energy vehicles, however, their internal reactions are complex, and problems such as battery aging and safety have not been fully understood. In view of the research and preliminary applic
We have pinpointed a unique global minimum structure within this two-dimensional parameter space by analyzing the relationship between formation energy and nitrogen concentrations, as illustrated in Fig. 2b. This specific minimum is situated precisely at the midpoint, characterized by an N:B ratio ...
applied at 37 °C in the presence of CO2by placing the 6-well plates on an orbital shaker (Thermo multipurpose rotator, ThermoFisher Scientific, Waltham, MA). The shear stress across the cells on the periphery of the dishes was calculated asτmax = a\(\sqrt {\rho \eta \left(...