Optical properties of periodic, quasi-periodic, and disordered one-dimensional photonic structures
Photonic structures are building blocks for many optical applications in which light
manipulation is required spanning optical filtering, lasing, light emitting diodes, sensing and …
manipulation is required spanning optical filtering, lasing, light emitting diodes, sensing and …
Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities
The novel non-covalent interaction (NCI) descriptor proposed by Johnson et al.(J. Am.
Chem. Soc. 2010, 132, 6498–6506) and based on the reduced density gradient (RDG), is …
Chem. Soc. 2010, 132, 6498–6506) and based on the reduced density gradient (RDG), is …
The source function descriptor as a tool to extract chemical information from theoretical and experimental electron densities
C Gatti - Electron Density and Chemical Bonding II: Theoretical …, 2012 - Springer
This chapter deals with the source function (SF) descriptor, originally put forth by Bader and
Gatti back in 1998. After a brief review on how this descriptor is defined and what it …
Gatti back in 1998. After a brief review on how this descriptor is defined and what it …
Characteristic features of Shannon information entropy of confined atoms
KD Sen - The Journal of chemical physics, 2005 - pubs.aip.org
The Shannon information entropy of 1-normalized electron density in position and
momentum space S r and S p, and the sum ST, respectively, are reported for the ground …
momentum space S r and S p, and the sum ST, respectively, are reported for the ground …
Information entropy, information distances, and complexity in atoms
KC Chatzisavvas, CC Moustakidis… - The Journal of chemical …, 2005 - pubs.aip.org
Shannon information entropies in position and momentum spaces and their sum are
calculated as functions of Z (2⩽ Z⩽ 54) in atoms. Roothaan-Hartree-Fock electron wave …
calculated as functions of Z (2⩽ Z⩽ 54) in atoms. Roothaan-Hartree-Fock electron wave …
Chemical information from the source function
The source function, which enables one to equate the value of the electron density at any
point within a molecule to a sum of atomic contributions, has been applied to a number of …
point within a molecule to a sum of atomic contributions, has been applied to a number of …
The confined helium atom: An information–theoretic approach
CR Estañon, HE Montgomery Jr… - … Journal of Quantum …, 2024 - Wiley Online Library
In this article, we study the helium atom confined in a spherical impenetrable cavity by using
informational measures. We use the Ritz variational method to obtain the energies and wave …
informational measures. We use the Ritz variational method to obtain the energies and wave …
Quantum molecular similarity. 3. QTMS descriptors
SE O'Brie, PLA Popelier - Journal of Chemical Information and …, 2001 - ACS Publications
Building on the ideas of a previous paper [part 1, J. Phys. Chem. A 1999, 103, 2883] we
present a new molecular similarity method based on the topology of the electron density …
present a new molecular similarity method based on the topology of the electron density …
Electron‐density delocalization in many‐electron atoms confined by penetrable walls: AH artree–F ock study
M Rodriguez‐Bautista, R Vargas… - … Journal of Quantum …, 2018 - Wiley Online Library
The electronic structure of several many‐electron atoms, confined within a penetrable
spherical box, was studied using the Hartree–Fock (HF) method, coupling the Roothaan's …
spherical box, was studied using the Hartree–Fock (HF) method, coupling the Roothaan's …
Atomic complexity measures in position and momentum spaces
JC Angulo, J Antolín - The Journal of chemical physics, 2008 - pubs.aip.org
Fisher–Shannon (FS) and López-Ruiz, Mancini, and Calbet (LMC) complexity measures,
detecting not only randomness but also structure, are computed by using near Hartree–Fock …
detecting not only randomness but also structure, are computed by using near Hartree–Fock …