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THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
(Sociedad Chilena de Química, 2006)
Novel Schiff base self-condensed oligomers in complexation with metallic triflates of low-band gap properties
(Springer-Verlag London Ltd, 2015)
Density functional theory and an experimentally-designed energy functional of electron density
(2016-01-01)
We herein demonstrate that capacitance spectroscopy (CS) experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems. Priorly, electrochemical capacitance, C[ρ], ...
The limits of the extended hückel theory to calculate the total density of states of medium-sized molecules
(Sociedad Chilena de Química, 2006)
Two medium-sized molecular systems X60 (X=C,N) were analyzed using Extended Hückel, Density Functional and ab initio Hartree-Fock methods. The aim of the work was to test the reliability of the EHT methodology to calculate ...
Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids
(AMER PHYSICAL SOC, 2009)
One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory [Perdew-Burke-Ernzerhof (PBE) GGA] and a recently proposed modification designed specifically for solids (PBEsol) ...
Incorporating dynamic correlation into the variational determination method of the second-order reduced density matrix in the doubly occupied configuration interaction space
(John Wiley & Sons Inc, 2020-04)
The variational determination of the second-order reduced density matrices arising from N-electron doubly occupied configuration interaction wave functions has recently been proposed as a method to describe systems possessing ...
Theoretical methods for calculations of optical phonons in BiOBr: Analysis and correction of propagated errors
(2018-08-01)
Theoretical and experimental methods were employed to investigate the vibrational modes of BiOBr. Wavenumber prediction and assignments of the infrared and Raman modes were performed using density functional theory and ...
Relationships between the third-order reactivity indicators in chemical density-functional theory
(AMER INST PHYSICS, 2009)
Relationships between third-order reactivity indicators in the closed system [N, v(r)], open system [mu, v(r)], and density [rho(r)] pictures are derived. Our method of derivation unifies and extends known results. Among ...