Jan Moens

Density functional theory for transition metals and transition metal chemistry

A Bioorthogonal Reaction of N‐Oxide and Boron Reagents

Quantum‐mechanical condensed matter simulations with CRYSTAL

Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory

Mechanism of Methanol Synthesis on Cu through CO₂and CO Hydrogenation

Prediction of Reorganization Free Energies for Biological Electron Transfer: A Comparative Study of Ru-Modified Cytochromes and a 4-Helix Bundle Protein

Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes

Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450

A highly selective turn-on fluorescent probe for iron(ii) to visualize labile iron in living cells

Challenges for Density Functional Theory

Density Functional Study of the Thermodynamics of Hydrogen Production by Tetrairon Hexathiolate, Fe₄[MeC(CH₂S)₃]₂(CO)₈, a Hydrogenase Model

Covalent O–H Bonds as Electron Traps in Proton-Rich Rutile TiO₂ Nanoparticles

Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage

Fluorescent Sensors for Measuring Metal Ions in Living Systems

A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO₂ Nanoparticles

Designing high-energy lithium–sulfur batteries

Toward a Molecular Understanding of Energetics in Li–S Batteries Using Nonaqueous Electrolytes: A High-Level Quantum Chemical Study

Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in S_N2 Reactions

Photoelectron Spectra of Aqueous Solutions from First Principles

Proton-Coupled Electron Transfer

A Bioorthogonal Reaction of N‐Oxide and Boron Reagents

Can Electrophilicity Act as a Measure of the Redox Potential of First‐Row Transition Metal Ions?

A Conceptual DFT Approach for the Evaluation and Interpretation of Redox Potentials

A density functional theory study on ligand additive effects on redox potentials

The Study of Redox Reactions on the Basis of Conceptual DFT Principles: EEM and Vertical Quantities

Valence Photoemission Spectra of Aqueous Fe^2+/3+ and [Fe(CN)₆]^4–/3– and Their Interpretation by DFT Calculations

Energy Levels and Redox Properties of Aqueous Mn^2+/3+ from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation