My research interests are quite varied and cover:

  • Chemical bonding analysis
  • Chemistry of aging fuels
  • High Performance Computing
  • Novel programming languages
  • Heterogeneous catalysis

Publications

2021

Bonding analysis of water clusters using quasi-atomic orbitals LINK

Jorge Luis Galvez Vallejo, Juan Duchimaza Heredia, Mark S. Gordon

DOI: 10.1039/D1CP02301B (Paper) Phys. Chem. Chem. Phys., 2021, 23, 18734-18743

2020

High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm LINK

Giuseppe M. J. Barca, Jorge Luis Galvez Vallejo, David L. Poole, Alistair P. Rendell, Mark S. Gordon

J. Chem. Theory Comput. 2020, 16, 12, 7232–7238

Scaling the Hartree-Fock matrix build on Summit LINK

Giuseppe M. J. Barca, David L. Poole, Jorge Luis Galvez Vallejo, Melisa Alkan, Colleen Bertoni, Alistair P. Rendell, Mark S. Gordon

Supercomputing 2020 Conference Series

A New Kid on the Block: Application of Julia to Hartree-Fock Calculations LINK

David Poole, Jorge Luis Galvez Vallejo, Mark S. Gordon

J. Chem. Theory Comput. 2020, 16, 8, 5006–5013

Novel Computers architectures and quantum chemistry LINK

Mark S. Gordon, Giuseppe Barca, Sarom S. Leang, David Poole, Alistair P. Rendell, Jorge Luis Galvez Vallejo, Bryce Westheimer

J. Phys. Chem. A 2020, 124, 23, 4557–4582

Recent developments in the general atomic and molecule electronic system LINK

J. Chem. Phys. 152, 154102 (2020)