Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Lucas E. Aebersold"'
Autor:
Lucas E. Aebersold, Angela K. Wilson
Publikováno v:
The Journal of Physical Chemistry A. 125:7029-7037
The importance of spin-orbit effects on the predictions of energetic properties of actinide compounds has been considered for 18 different density functionals, comparing the spin-orbit and non-spin-orbit ("standard") forms of density functional theor
Publikováno v:
The journal of physical chemistry. A. 126(38)
In this work, we assess the potential of the Green's function approximation to predict isotropic magnetic exchange couplings and to reproduce the standard broken-symmetry energy difference approach for transition metal complexes. To this end, we have
Publikováno v:
The Journal of chemical physics. 155(15)
The multi-configuration electron–nuclear dynamics for open shell systems with a spin-unrestricted formalism is described. The mean fields are evaluated using second-order reduced density matrices for electronic and nuclear degrees of freedom. Appli
Publikováno v:
Molecular Physics. 120
The Born–Oppenheimer approximation is the fundamental approximation in the quantum-mechanical description of molecules, and holds true in most applications for ground-state properties and to a less...
Autor:
Ashlyn R. Hale, Lucas E. Aebersold, Juan E. Peralta, Dolos Foguet-Albiol, Khalil A. Abboud, George Christou
Publikováno v:
Polyhedron. 225:116045
Publikováno v:
Journal of Chemical Theory and Computation. 13:2831-2839
The utility of 22 density functionals paired with relativistic effective core potentials (RECPs) for the prediction of thermodynamic properties was investigated for the Ln54 set of lanthanide-containing molecules. The Ln54 set includes lanthanide oxi
Publikováno v:
Physical Review A. 100
Electron motion in molecules can be initiated by a laser pulse and, through the induced charge migration, can, in turn, trigger a response from the nuclei. The generated electron-nuclear wave packets can quickly decohere, but also lead to recurrence