Revisiting the nature of chemical bonding in chalcogenides to explain and design their properties
Quantum chemical bonding descriptors have recently been utilized to design materials with
tailored properties. Their usage to facilitate a quantitative description of bonding in …
tailored properties. Their usage to facilitate a quantitative description of bonding in …
Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface
Rational construction of the electrode–solution interface where electrochemical processes
occur is of paramount importance in electrochemistry. Efforts to gain better control and …
occur is of paramount importance in electrochemistry. Efforts to gain better control and …
Designing single-site alloy catalysts using a degree-of-isolation descriptor
Geometrically isolated metal atoms in alloy catalysts can target efficient and selective
catalysis. However, the geometric and electronic disturbance between the active atom and …
catalysis. However, the geometric and electronic disturbance between the active atom and …
LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure
Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave (PAW) …
Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave (PAW) …
[HTML][HTML] Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM
Ionic liquids (ILs) have lately piqued scientific attention due to their potential applications in
green transition technologies such as catalysis, electrochemistry, and photovoltaic. The …
green transition technologies such as catalysis, electrochemistry, and photovoltaic. The …
What is NBO analysis and how is it useful?
F Weinhold, CR Landis… - International reviews in …, 2016 - Taylor & Francis
Natural bond orbital (NBO) analysis is one of many available options for 'translating'
computational solutions of Schrödinger's wave equation into the familiar language of …
computational solutions of Schrödinger's wave equation into the familiar language of …
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
TA Manz, NG Limas - RSC advances, 2016 - pubs.rsc.org
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize
key information about the partitioning of electrons among atoms in materials. The objective …
key information about the partitioning of electrons among atoms in materials. The objective …
Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
TA Manz - RSC advances, 2017 - pubs.rsc.org
Developing a comprehensive method to compute bond orders is a problem that has eluded
chemists since Lewis's pioneering work on chemical bonding a century ago. Here, a …
chemists since Lewis's pioneering work on chemical bonding a century ago. Here, a …
Metal affinity of support dictates sintering of gold catalysts
Sintering during heterogeneous catalytic reactions is one of the most notorious deactivation
channels in catalysts of supported metal nanoparticles. It is therefore critical to understand …
channels in catalysts of supported metal nanoparticles. It is therefore critical to understand …