The properties of molecules, biological macro-molecules, artificial nanostructures, surfaces, and bulk materials are the emergent behavior of interaction between atoms. Quantum mechanics provides a very successful description of the electronic origin of these interactions. The combinations of more than 100 chemical elements in an endless variety of spatial arrangements create a fascinating playground. Atoms can arrange to form periodic crystals, glasses, amorphous solids, small clusters, tubes, wires and much more.
We develop and apply theoretical and computational methods to link properties and structures. Our work is devoted to understand properties like reactivity, molecular and electronic transport, stability, and optical response of solids, surfaces, clusters and molecules. Our most common tools are Density Functional Theory and other quantum mechanical methods to solve the many-body problem of electrons and atomic nuclei in mutual interaction. We use these tools to do molecular dynamics or Monte Carlo computer simulations at an atomic scale. We also use methods of quantum field theory in statistical mechanics (Green Functions) to study properties at a subatomic scale.
- González, R. I. et al. Bending energy of 2D materials: graphene, MoS2 and imogolite. RSC Adv. 8, 4577–4583 (2018).
- DelloStritto, M. J. & Sofo, J. O. Bond Polarizability Model for Sum Frequency Generation at the Al2O3(0001)–H2O Interface. J. Phys. Chem. A 121, 3045–3055 (2017).
- DelloStritto, M. J., Kubicki, J. D. & Sofo, J. O. Effect of Ions on H-Bond Structure and Dynamics at the Quartz(101)–Water Interface. Langmuir 32, 11353–11356 (2016).
- Munoz, F., Collado, H. P. O., Usaj, G., Sofo, J. O. & Balseiro, C. A. Bilayer graphene under pressure: Electron-hole symmetry breaking, valley Hall effect, and Landau levels. Phys. Rev. B 93, 235443 (2016).
- Cao, W. et al. Heavy Dirac fermions in a graphene/topological insulator hetero-junction. 2D Mater. 3, 034006 (2016).
- Dong, X.-Y. et al. Electrically tunable multiple Dirac cones in thin films of the (LaO)2(SbSe2)2 family of materials. Nat Commun 6, 8517 (2015).
- Liu, X. et al. First-principles studies of lattice dynamics and thermal properties of Mg2Si1−xSnx. Journal of Materials Research 30, 2578–2584 (2015).
- Cesar Milstein Award, 2010 and 2014.
- Fellow of the American Physical Society (APS).
- Fellow of the American Association for the Advancement of Science (AAAS).