Chance Lander
YOU?
Author Swipe
View article: Proton, Electron, and Hydrogen-Atom Transfer Thermodynamics of the Metal–Organic Framework, Ti-MIL-125, Are Intrinsically Correlated to the Structural Disorder
Proton, Electron, and Hydrogen-Atom Transfer Thermodynamics of the Metal–Organic Framework, Ti-MIL-125, Are Intrinsically Correlated to the Structural Disorder Open
Interfacial charge transfer reactions involving protons and/or electrons are fundamental to heterogeneous catalysis and many other reactions relevant to energy, chemical, and biological sectors. Metal-organic frameworks (MOFs) with redox-a…
View article: Proton, Electron, and Hydrogen-Atom Transfer Thermodynamics of the Metal–Organic Framework, Ti-MIL-125, are Intrinsically Correlated to the Structural Disorder
Proton, Electron, and Hydrogen-Atom Transfer Thermodynamics of the Metal–Organic Framework, Ti-MIL-125, are Intrinsically Correlated to the Structural Disorder Open
Interfacial charge transfer reactions involving protons and/or electrons are fundamental to heterogeneous catalysis and many other reactions relevant to energy, chemical, and biological sectors. Metal–organic frameworks (MOFs) with redox-a…
View article: Toward an Understanding of Linear Scaling Relations through Energy Decomposition Analysis
Toward an Understanding of Linear Scaling Relations through Energy Decomposition Analysis Open
The discovery of linear scaling relations has fundamentally changed the field of heterogeneous catalysis. The scaling relations have been rationalized based on the d-band theory, specifically a separation of sp and d electron contributions…
View article: Towards a Theoretical Understanding of Excitonic Properties of Pthalocyanine Thin Films. I. Low-Temperature Exciton Absorption Spectra
Towards a Theoretical Understanding of Excitonic Properties of Pthalocyanine Thin Films. I. Low-Temperature Exciton Absorption Spectra Open
Phthalocyanine (Pc)-based molecular thin films have emerged in recent years as a promising class of organic semiconductor materials for achieving a long exciton coherence length and fast exciton diffusion. However, the dependence of their …
View article: Towards a Theoretical Understanding of Excitonic Properties of Pthalocyanine Thin Films. I. Low-Temperature Exciton Absorption Spectra
Towards a Theoretical Understanding of Excitonic Properties of Pthalocyanine Thin Films. I. Low-Temperature Exciton Absorption Spectra Open
Phthalocyanine (Pc)-based molecular thin films have emerged in recent years as a promising class of organic semiconductor materials for achieving a long exciton coherence length and a high exciton diffusion coefficient. However, the depende…
View article: Towards non-blinking and photostable perovskite quantum dots
Towards non-blinking and photostable perovskite quantum dots Open
Surface defect-induced photoluminescence blinking and photodarkening are ubiquitous in lead halide perovskite quantum dots. Despite efforts to stabilize the surface by chemically engineering ligand binding moieties, blinking accompanied by…
View article: Electrochemically Determined and Structurally Justified Thermochemistry of H atom Transfer on Ti-Oxo Nodes of the Colloidal Metal–Organic Framework Ti-MIL-125
Electrochemically Determined and Structurally Justified Thermochemistry of H atom Transfer on Ti-Oxo Nodes of the Colloidal Metal–Organic Framework Ti-MIL-125 Open
Titanium dioxide (TiO2) has long been employed as a (photo)electrode for reactions relevant to energy storage and renewable energy synthesis. Proton-coupled electron transfer (PCET) reactions with equimolar amounts of protons and electrons…
View article: Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis
Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis Open
The discovery of linear scaling relations has fundamentally changed the field of heterogeneous catalysis. While the scaling relations have been rationalized based on a separation of sp and d electron contributions to adsorption energies, a…
View article: Electrochemically Determined, and Structurally Justified Thermo-chemistry of H-atom Transfer on Ti-Oxo Nodes of the Colloidal Met-al–Organic Framework, Ti-MIL-125
Electrochemically Determined, and Structurally Justified Thermo-chemistry of H-atom Transfer on Ti-Oxo Nodes of the Colloidal Met-al–Organic Framework, Ti-MIL-125 Open
Titanium dioxide (TiO2) has long been employed as (photo)electrodes for reactions relevant to energy storage and re-newable energy synthesis. Proton-coupled electron transfer (PCET) reactions with equimolar amounts of protons and electrons…
View article: Towards non-blinking perovskite quantum dots
Towards non-blinking perovskite quantum dots Open
Surface defect-induced photoluminescence blinking is ubiquitous in lead halide perovskite quantum dots (QDs). Despite efforts to passivate the defects on perovskite QDs by chemically engineering ligand binding moieties, blinking accompanie…
View article: Hydrogen-Atom Binding Energy of Structurally Well-defined Cerium Oxide Nodes at the Metal−Organic Framework-Liquid Interfaces
Hydrogen-Atom Binding Energy of Structurally Well-defined Cerium Oxide Nodes at the Metal−Organic Framework-Liquid Interfaces Open
Redox-active metal oxides are prevalent in the fields of thermal, photo-, and electrocatalysis. Thermodynamics of proton-coupled electron transfer (PCET) reactions at their surfaces are critical as they scale with their activity as a catal…
View article: Hydrogen-Atom Binding Energy of Structurally Well-defined Cerium Oxide Nodes at the Metal−Organic Framework-Liquid Interfaces
Hydrogen-Atom Binding Energy of Structurally Well-defined Cerium Oxide Nodes at the Metal−Organic Framework-Liquid Interfaces Open
Redox-active metal oxides are prevalent in the fields of thermal, photo-, and electrocatalysis. Thermodynamics of proton-coupled electron transfer (PCET) reactions at their surfaces are critical as they scale with their activity as a catal…
View article: Training machine learning potentials for reactive systems: A Colab tutorial on basic models
Training machine learning potentials for reactive systems: A Colab tutorial on basic models Open
In the last several years, there has been a surge in the development of machine learning potential (MLP) models for describing molecular systems. We are interested in a particular area of this field — the training of system‐specific MLPs f…
View article: The Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models
The Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models Open
In the last several years, there has been a surge in the development of machine learning potential (MLP) models for describing molecular systems. We are interested in a particular area of this field — the training of system-specific MLPs f…
View article: Visualization of electron density changes along chemical reaction pathways
Visualization of electron density changes along chemical reaction pathways Open
We propose a simple procedure for visualising the electron density changes (EDC) during a chemical reaction, which is based on a mapping of rectangular grid points for a stationary structure into (distorted) positions around atoms of anoth…
View article: Visualization of electron density changes along chemical reaction pathways
Visualization of electron density changes along chemical reaction pathways Open
We propose a simple procedure for visualizing the electron density changes (EDC) during a chemical reaction, which is based on a mapping of rectangular grid points for a stationary structure into (distorted) positions around atoms of anoth…
View article: Effect of an Amyloidogenic SARS-COV-2 Protein Fragment on α-Synuclein Monomers and Fibrils
Effect of an Amyloidogenic SARS-COV-2 Protein Fragment on α-Synuclein Monomers and Fibrils Open
Aggregates of α-synuclein are thought to be the disease-causing agent in Parkinson's disease. Various case studies have hinted at a correlation between COVID-19 and the onset of Parkinson's disease. For this reason, we use molecular dynami…
View article: Visualization of Electron Density Changes Along Chemical Reaction Pathways
Visualization of Electron Density Changes Along Chemical Reaction Pathways Open
We propose a simple procedure for visualizing the electron density changes (EDC) during a chemical reaction, which is based on a mapping of rectangular grid points for a stationary structure into (distorted) positions around atoms of anoth…
View article: Effect of an amyloidogenic SARS-COV-2 protein fragment on α-synuclein monomers and fibrils
Effect of an amyloidogenic SARS-COV-2 protein fragment on α-synuclein monomers and fibrils Open
Using molecular dynamic simulations we study whether amyloidogenic regions in viral proteins can initiate and modulate formation of α-synuclein aggregates, thought to be the disease-causing agent in Parkinson’s Disease. As an example we ch…