Juan De Gracia Triviño

Researcher in Computational Chemistry

My role as an application expert focuses on bringing multiscale capabilities to VeloxChem  developed at KTH. Specifically, my efforts are directed towards atomic Force-Field generation for organometallic complexes, automating Free Energy of Solvation routines, and exploring Empirical Valence Bond (EVB) theory. As a developer in VeloxChem, I am also interested in other features related to scanning the Potential Energy Surface of molecules to identify equilibrium and transition state structures.

Research Interests

Catalytic Water Oxidation

Water oxidation, driven by sunlight, represents a critical aspect of artificial photosynthesis (AP), where we aim to replicate the photosynthesis process to produce molecular hydrogen as a sustainable energy source. Within this framework, Metal-oxide Water Oxidation Catalysts (MWOCs) can be classified based on the oxygen-oxygen bond formation mechanism into I2M and WNA mechanisms. In my project, we are exploring a third mechanism, known as the Oxide Relay mechanism, which has shown exceptional performance and does not require water as a substrate. My goal is to comprehensively describe and rationalize this mechanism while exploring all the possibilities it offers.

My recent publications on this topics are the following:

• Zhan, Shaoqi, Juan Angel De Gracia Triviño, and Mårten SG Ahlquist. "The carboxylate ligand as an oxide relay in catalytic water oxidation."Journal of the American Chemical Society141.26 (2019): 10247-10252.
• de Gracia Trivino, Juan Angel, and Marten SG Ahlquist. "Oxide Relay-An Efficient Mechanism for Catalytic Water Oxidation at Hydrophobic Electrode Surfaces."The Journal of Physical Chemistry Letters (2020).
• de Gracia Triviño, J. A., & Ahlquist, M. S. (2021). The Role of Counterions in Intermolecular Radical Coupling of Ru-bda Catalysts.Topics in Catalysis, 1-9

Quantum Computing

Quantum chemistry stands out as one of the most promising applications in the realm of quantum computing. This is because it involves simulating quantum systems, such as molecules, using quantum computers, which provide a quantum analogue for these systems. My primary focus has been on embedded approaches, particularly the Complete Active Space (CAS) approach. This choice is driven by the current limitations in quantum computing, including the number of qubits available, coherence times, and noise levels, all of which significantly impact the feasibility of quantum chemistry simulations.

Recent publications on the topic:

• de Gracia Triviño, J. A., Delcey, M. G., & Wendin, G. (2023). Complete active space methods for NISQ devices: The importance of canonical orbital optimization for accuracy and noise resilience.Journal of Chemical Theory and Computation,19(10), 2863-2872.

I can help you with:

• Quantum mechanical calculations:
  • Density Based Methods (DFT)
  • Ab-Initio (CASSCF, HF, MP2, Response theory)
• Classical calculations
  • Empirical Valence Bond (EVB)
  • Interpolated Mechanics
  • Molecular dynamics (GROMACS/OpenMM)
  • Free energy calculations with enhanced sampling (PMF/US/FEP)
• Programing languages
  • Python
  • C ++
  • Rust
• Scripting
  • Bash