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Chemistry and Supercomputers

Research Interests

    • Molecular weak interactions

      • Systematic studies on BSSE corrections on interaction energies and geometries

      • Studies employing Semiempirical and Double Hybrid Functionals in &out of equilibrium structures

I am a computational scientist, formed as chemist, working at Argonne Leadership Computing Facility in the Computational Science Division.

I have a background in computational chemical physics and expertise using quantum mechanics and the solution of complex problems using massive parallel environments.

My work is centered -but not limited- to the development of ab initio codes and the algorithms related to them.

In my research, I am interested in the applications and development of new capabilities for scientific codes to solve challenging problems, particularly, in those cases that only can be solved using supercomputers in particular pestascale and exascale.

Some of my main activities are to prepare proposals, review and give support to scientific projects, generally, in the field of physics and chemistry. I continuously write reports for DOE/ANL managers and communicate scientific advances in specialized journals and conferences.

I also conduct independent research, mainly using atomic scale models. I am interested in materials with photo electronics properties.

In my spare time, I enjoy spending time with my daughters and DYI projects at home.

    • DFT approach to chemical reactivity

      • Local, global and condensed reactivity indexes

      • Use of AIM theories, own code to compute Hirshfeld Population Analysis

      • Studies on substituent effect on quinones and nucleic acids

Alternative DNA-like bases

Regioselectivity on quinoids molecules

    • Stability of charged species

      • Changes due the hydration of negative charged quinones, carbonate, bicarbonate, etc.

      • Metal-DNA bases

    • Computational implementation of physical chemical properties by ab initio approaches

      • Non Linear Optical properties dipolar- , quadrupolar- polarizabilities, hyperpolarizabilities

      • Coding at high level and reuse of subroutines to get properties using CI, CC and MBPT wavefunctions.

      • Resonance Raman Spectra

Business calls ~8.30am thru ~4.30pm CT

short url to this page goo.gl/RLvFi

editó: Alvaro Vazquez Mayagoitia