We provide a critical overview of progress and challenges in computationally modeling
multistep reaction mechanisms relevant for catalysis and electrocatalysis. We first discuss …

Transformation of CO2 into valuable chemicals and especially fuels is deemed as a
promising approach to reduce our dependence on fossil fuels and to alleviate climate …

To investigate the degree that efficient computational methods can be used for modelling
adsorbates at solid/liquid interfaces, we have benchmarked gas phase and solvated …

A series of [Re (N^ N)(CO) 3 (X)](N^ N= diimine and X= halide) complexes based on 4-(2-
pyridyl)-1, 2, 3-triazole (pyta) and 1-(2-pyridyl)-1, 2, 3-triazole (tapy) diimine ligands have …

We have used computational quantum chemistry and atomistic thermodynamics to identify
reaction intermediates for CO2 electroreduction on partially reduced tin oxide electrodes …

O aumento da concentração de CO2 na atmosfera tem se tornado uma problemática global,
de caráter político, econômico, social e ambiental. Entre outras alternativas, a Redução …

Molecular level understanding and characterization of solvation environments is often
needed across chemistry, biology, and engineering. In many cases, the explicit interactions …

Fig. 3. a) A schematic of a Sabatier 'Volcano'Plot. 30 Pourbaix diagrams: b) showing
thermodynamically preferred states for aqueous CO2, c) showing states for a hypothetical …

Several screening studies identifying new catalysts for different reactions have been
reported over the past decade. Almost all of them employ Kohn-Sham density functional …

Doctor of Philosophy Page 1 RICE UNIVERSITY By A THESIS SUBMITTED IN PARTIAL
FULFILLMENT OF THE REQUIREMENTS FOR THE DEGREE APPROVED, THESIS …