Research

V. B. Oyeyemi, J. A. Keith, and E. A. Carter, “Accurate bond energies of biodiesel methyl esters from multi reference averaged coupled-pair functional calculations,” J. Phys. Chem. A, 118, 7392 (2014). doi: 10.1021/jp412727w

 

F. Libisch, C. Huang, and E. A. Carter, “Embedded Correlated Wavefunction Schemes: Theory and Applications,” Acc. Chem. Res., 47, 2768, (2014). (Cover Article) doi: 10.1021/ar5000086h

 

A. B. Muñoz-García, A. M. Ritzmann, M. Pavone, J. A. Keith, and E. A. Carter, “Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics,” Acc. Chem. Res., 47, 3340 (2014). doi: 10.1021/ar4003174

 

C. Riplinger, M. D. Sampson, A. M. Ritzmann, C. P. Kubiak, and E. A. Carter, “Mechanistic Contrasts between Manganese and Rhenium Bipridine Electrocatalysts for the Reduction of Carbon Dioxide,” J. Am. Chem. Soc., 136, 16825 (2014). doi: 10.1021/ja508192y

 

J. Xia and E. A. Carter, “Single-Point Kinetic Energy Density Functionals Based on a Pointwise Kinetic Energy Density Analysis,” Phys. Rev. B, 91, 045124 (2015). doi: 10.1103/PhysRevB.91.045124

 

J. A. Keith, A. B. Muñoz-García, M. Lessio, and E. A. Carter, “Cluster Models for Studying CO2 Reduction on Semiconductor Photoelectrodes,” Top. Catal., 58, 46 (2015). doi: 10.1007/s11244-014-0341-1

 

Research in the Carter group currently focuses entirely on enabling the discovery and design of molecules and materials for sustainable energy, including converting sunlight to electricity and fuels, as well as optimizing lightweight metal alloys for fuel-efficient vehicles and fusion reactor walls.

The work builds on Carter’s pioneering development of efficient and accurate first principles quantum mechanics techniques for electron correlation, embedded correlated wavefunction, and orbital‐free density functional theories.

Open-sourced codes developed by the Carter group are available from github: https://github.com/EACcodes