He received his bachelor’s degree in Chemistry from the University of Barcelona (2003), and his Ph.D. in Computational Materials Science (2007) from the same university. He worked as a postdoctoral researcher in ENS-Lyon (France), as well as Argonne and Brookhaven National Laboratory, two of the US Department of Energy research laboratories. He employs density-functional simulations to study the structure and functionality of materials, with a particular emphasis in heterogeneous catalysis.

Contact Information

Daniel Torres, PhD
Assistant Professor
Borough of Manhattan Community College
Phone : 212.220.1427
Contact Via Email

Department: Science

  • Material Science
  • Chemistry
  • Computational Materials Science
  • Catalysis
  • Density Functional Theory
  • Physical Chemistry
  • Educational Chemistry

Research Title

Computational Materials Science by first principles

Description of Research

The commercialization of green energy technologies requires the discovery of advanced materials and computer modeling plays a key role in materials discovery and deployment. Blending computer science, chemistry and physics, we study chemical problems by means of computer-based modeling and physics-based models. We combine Density Functional simulations and saddle point searches with Ab initio thermodynamics in order to gain insight into the structure of catalysts under realistic conditions. We also carry educational research in order to integrate computer-modeling research with chemistry teaching.

Publications pertaining to the HPC over the past five years

D. Torres, F. Cinquini and P. Sautet "Pressure effects on the partial hydrogenation of acetylene" J. Phys. Chem. C (2013) 117, 11059

D. Torres, F. Illas and P. Liu "Theoretical study of hydrogen permeation through NiO-MgO/Mo(100)" J. Phys. Chem. A (Featured on the cover) 118, 5761 (2014)

D. Paulius, D. Torres, F. Illas and W. Archibald "Adatom Transport through CH3S self-assembled monolayers on Au(111) from first principles" Phys. Chem. Chem. Phys. (2014) 16, 23067

Darnel J. Allen, Wayne E. Archibald, John A. Harper, John C. Saputo and Daniel Torres “Density-functional investigation of the inclusion of gold clusters on a CH3S self-assembled lattice on Au(111)” Advances in Chemistry Vol 2016, 6080343


Current Funding


Collaborators on the HPCC based Research Project

Francesc Illas, University of Barcelona.
Philippe Sautet, UCLA
Miquel Salmeron, UC Berkeley & Berkeley National Lab