University California, San Diego Department of Chemistry and Biochemsitry 9500 Gilman Dr. La Jolla CA 92093

• E-mail: epalos(at)ucsd.edu
• Twitter: @EtiennePalos
• Google Scholar: Etienne Palos

• Ph.D., Theoretical and Computational Chemistry (2020-2025, expected)
• M.S. UC San Diego, 2022
• B.S. UNAM (Mexico), 2020

I am a Ph.D. student in the Paesani lab, at the Department of Chemistry and Biochemistry at UC San Diego. I am interested in the development and implementation of theoretical methods for simulations of complex chemical systems across all phases, albeit my main areas of focus are condensed phases. I aim at understanding many-body interactions in molecular systems, from molecular dynamics to chemcial dynamics.

Current projects: I) Many-body formulation of hybrid quantum/classical simulations (QM/MB or QM/MB-MM) II) Many-body potentials for molecular interactions with arbitrary ab initio accuracy (MB-QM, e.g. MB-DFT) III) Emergence of the collective properties of liquids from quantum mechanics and many-body interactions

I hope to contribute to the development of methods that can provide descriptions of such systems on a unified level, from the isolated molecule to the thermodynamic limit.

Prior to UC San Diego, I concluded my undergraduate studies (B.S.) in Nanotechnology, with a minor in Condensed Matter Physics, at Centro de Nanociencias y Nanotecnología (CNyN) - UNAM. During my time at UNAM, I joined the Laboratorio Virtual de Modelado de Materiales (LVMM), where I dove into the heart of condensed matter theory; solid-state phsyics. I left the LVMM with a number of conference presentations, two first-author publications, friends and collaborators, and a desire to dive deeper into theoretical chemistry and physics.

I owe in great part my vision as a scientist to Prof. Joel Yuen-Zhou at UC San Diego. I was fortunate enough to interact with his group at UC San Diego while I was an undergraduate at UNAM, and worked in his lab in the summer of 2018 on deriving semiclassical models for dispersion relations in polaritonic metasurfaces. It was during this summer that I learned to see science through the eyes of a phenomenologist, and I matured into a scientist who would focus on the bigger picture, and let the physics guide the calculations.

These experiences have shaped me as a scientist and as a person, and it motivates me to continue my endeavour in theoretical and computational chemistry. My personal long-term goal, is to be able to work very closely with "paper and pen" theorists and experimentalists, to help bridge the gap between fundamental theory and experiment through rigorous and physically justified computations.

• Etienne Palos et al 2022, Density Functional Theory of Water with the Machine-Learned DM21 Functional , J. Chem. Phys. 156, 161103 (2022) : COMMUNICATION

• Etienne Palos et al 2022, Assesing the Interplay Between Functional- and Density-Driven Errors in DFT Models of Water , J. Chem. Theory Comput. (In Press)

• Elefherios Lambros, Saswata Dasgupta, Etienne Palos, Stephen Swee, Jie Hiue, Francesco Paesani. 2021, General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study , J. Chem. Theory Comput. 17, 9, 5635–5650.

• Etienne Palos et al 2020, Modeling the ternary chalcogenide Na2MoSe4 from first-principles , J. Phys: Condens. Matter. 33 025501.

• Etienne Palos et al 2018, Electronic structure calculations for rhenium carbonitride: an extended Hückel tight-binding study, Phys. Scr. 93 115801.

• Etienne I Palos and Jonathan Guerrero-Sánchez 2020, _On the magnetic and electronic structure of ternary nioboium telluride monolayers: a first-principles fully relativistic perspective _ In preparation, preprint upon request at the moment!

• Etienne I Palos et al, Understanding the Composition-Band Structure Relationship in Alkali-Ion Transition Metal Chalcogenides using Density Functional Theory In preparation, preprint upon request at the moment!

• (2022) National Science Foundation Graduate Research Fellowship
• (2020) Sloan Graduate Fellowship
• (2020) STARS Graduate Fellowship
• (2019) CONACyT SNI-III Research Assitantship
• (2018) CONACyT SNI-III Research Assistantship
• (2015) SEP National Prototype Competition - 1st state and national levels

• (2022) UCSD: Physical Chemistry Lab (CHEM 105A - Upper division, undergraduate) ; Teaching Assistant. Reference: Prof. Mark Young
• (2021) UCSD: General Chemistry III (CHEM 6C - Lower division, undergraduate) ; Graduate Instructional Apprentice. Reference: Prof. Stacey Brydges
• (2021) UCSD: Quantum Mechanics (CHEM 126B - Upper division, undergraduate) ; Graduate Instructional Apprentice. Reference: Prof. Francesco Paesani
• (2020) UCSD: Classical & Statistical Thermodynamics (CHEM126A - Upper division, undergraduate) ; Graduate Instructional Apprentice. Reference: Prof. Joel Yuen-Zhou
• (2016-2018) Staff Instructor at the "Matematiké, A.C" mathematics center: High School + Lower division college maths up to Multivariable Calculus. Reference: Prof. Armando Reyes-Serrato

• (2020) Electronic Structure (Elec. Struct.) (IOP) - 1 Special Issue article as of September 2021: OUTSTANDING REVIEWER AWARD 2021
• (2021) Physica Scripta (Phys. Scr.) (IOP) - 2 articles as of January 2022, 1 being a Special Issue article OUTSTANDING REVIEWER AWARD 2021
• (2020) Materials Research Express (MRX) (IOP) - 1 article as of September 2020