The analysis of electron densities: from basics to emergent applications
The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …
computable and observable. Its topology allows gaining insight into the mechanisms of …
Accurate crystal structures and chemical properties from NoSpherA2
The relationship between the structure and the properties of a drug or material is a key
concept of chemistry. Knowledge of the three-dimensional structure is considered to be of …
concept of chemistry. Knowledge of the three-dimensional structure is considered to be of …
Electron atomic scattering factors and scattering potentials of crystals
LM Peng - Micron, 1999 - Elsevier
The concepts of complex electron atomic scattering factors and principles for evaluating
these factors are discussed and their applicability is examined. Numerical procedures and …
these factors are discussed and their applicability is examined. Numerical procedures and …
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
NG Limas, TA Manz - RSC advances, 2016 - pubs.rsc.org
Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …
summarize key information about charge transfer between atoms in materials. The vast …
Optimizing Edge Active Sites via Intrinsic In‐Plane Iridium Deficiency in Layered Iridium Oxides for Oxygen Evolution Electrocatalysis
L Wang, R Du, X Liang, Y Zou, X Zhao… - Advanced …, 2024 - Wiley Online Library
Improving catalytic activity of surface iridium sites without compromising catalytic stability is
the core task of designing more efficient electrocatalysts for oxygen evolution reaction (OER) …
the core task of designing more efficient electrocatalysts for oxygen evolution reaction (OER) …
Chemically meaningful atomic charges that reproduce the electrostatic potential in periodic and nonperiodic materials
Net atomic charges (NACs) can be used both to understand the chemical states of atoms in
a material as well as to represent the electrostatic potential, V, of the material outside its …
a material as well as to represent the electrostatic potential, V, of the material outside its …
Structurally robust honeycomb layered strontium iridate as an oxygen evolution electrocatalyst in acid
L Wang, L Shi, Q Liu, Y Huang, W Yan, X Liang… - ACS …, 2023 - ACS Publications
The poor catalyst stability, stemming from serious cation dissolution and uncontrollable
amorphization, remains an outstanding problem in the acidic oxygen evolution reaction …
amorphization, remains an outstanding problem in the acidic oxygen evolution reaction …
Improved atoms-in-molecule charge partitioning functional for simultaneously reproducing the electrostatic potential and chemical states in periodic and nonperiodic …
We develop a nonempirical atoms-in-molecules (AIM) method for computing net atomic
charges that simultaneously reproduce chemical states of atoms in a material and the …
charges that simultaneously reproduce chemical states of atoms in a material and the …
Electronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles: LSDA + U, SIC‐LSDA and EELS Study of UO2 and NiO
We compare experimentally observed electron energy loss spectra (EELS) of uranium
dioxide UO2 and nickel monoxide NiO with the results of ab‐initio calculations carried out by …
dioxide UO2 and nickel monoxide NiO with the results of ab‐initio calculations carried out by …
Efficient preparation and catalytic activity of MgO (111) nanosheets
K Zhu, J Hu, C Kuebel, R Richards - 2006 - publica.fraunhofer.de
MgO kristallisiert im Kochsalzgitter und hat üblicherweise die Mg (100) Ebene an der
Oberfläche. Die Mg (111) Ebene besteht aus alternierenden Monoschichten von …
Oberfläche. Die Mg (111) Ebene besteht aus alternierenden Monoschichten von …