Download a brief summary of my main research achievements in this link.
Short description of my major achievements during Post-Doc:
1.Study of polyalcohol dehydration in water using metadynamics at plane wave DFT level.
2,5-Dimethyltetrahydrofuran is an interesting bio-mass product that can be used as a liquid fuel. It can be produced using a 'Green Chemisty' syntesis. The mechanisms of this reaction was studied using metadynamics at DFT level to understant the its stereoselectivity.

2. Implementation of hierarchical parallelization in ab initio replica simulations.
Replica simulations are employed for many propuses like quantum stastics or reaction path calculations. The SMASH and PIMD programs was unifiqued in a unique program using the hierarchical scheme for making the best usage of massively parallel computers.
Short description of my major achievements during PhD:
1. Control of photorotation of Fulvene with Stark effect: Dynamic calculations in MCTDH with two lasers in fulvene.
The control is one of the principals goals of chemistry. Fulvene can rotate the free double bond easily in the excited state. But, a CI in the planar structure deactivate the molecule quickly. A non-resonant laser can increase the excited state lifetime and it assist the photorotation.

2. Double Newton-Raphson (DNR) implementation: A new algorithm for obtaining MECI conceive by S. Ruiz-Barragán.
The study of the critics points is a good way to study the reactions. In reactions on excited state, the minim point of the Conical Intersections is fundamental to study lots of photoreactions. So, the MECI algorithms are essential in studies of excited state. DNR is a very efficient way to obtain MECI. Nowadays, ONIOM implementation of DNR has been worked.

3. CHA/DFT implementation: Computational implementation of CHA/DFT method of Prof. Mayer with Fortran 77.
The BSSE is a important problem in calculation with weak interactions. A efficient way to extract BSSE is the CHA methods. CHA/DFT is the scheme for extracting the BSSE in DFT calculation that gives the corrections in the total density.
Sergi Ruiz Barragán - Bochum - 2018