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Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
Density Functional Theory (DFT) stands as a widely used and efficient approach for addressing the many-electron Schr\"odinger equation across various domains such as physics, chemistry, and biology. However, a core challenge that persists…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully for the former, often times good candidates are lost due to…
Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for DFT-based screening is the sensitivity of the predictions…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
Single-atom catalysts (SACs) are rapidly developing in various application areas, including electrocatalysis of different reactions, usually taking place under harsh pH-electrode potential conditions. Thus, a full atomic-level understanding…
Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the cost of calculating the adsorption…
The demand for pseudopotentials constructed for a given exchange-correlation (XC) functional far exceeds the supply, necessitating the use of those commonly available. The number of XC functionals currently available is in the hundreds, if…
It has been well established that nitrogen coordinated transition metal, TM-N$_{4}$-C (TM$=$Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…
A comprehensive uncertainty quantification framework has been developed for integrating computational and experimental kinetic data and to identify active sites and reaction mechanisms in catalysis. Three hypotheses regarding the active…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…
Density functional theory (DFT) is one of the primary approaches to get a solution to the many-body Schrodinger equation. The essential part of the DFT theory is the exchange-correlation (XC) functional, which can not be obtained in…