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About Me
About me
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Blog Post number 1
Published:
I passed my Ph.D. qualifiers exam. Officially a Ph.D. candidate now.
portfolio
Physics motivated Force-field development
To account for nonbonded interactions capturing Lanthanum solvation during its separations we are developing a minimally-empirical tight-binding theory
Elucidating NHCs stability on Au surfaces
We are studying the source of improved stability of NHCs over thiols on gold surfaces 
Identifying key atomic interactions for redox separations
We carried out DFT (and ALMO-EDA) to study the enantioselectivity of chiral metallocenes molecules 
Investigating role of oxygen on improved alpha-MoC stability and activity
We used combination of DFT and ab initio thermodynamics to study the surface stability 
Identifying key surface characteristics during surface oxidation on beta-Mo2C
We found representative surface structures that describe charge transfer and onset of oxidation potential 
Finding the source of oxidation trends on WO3 surfaces for CH4 oxidation
Using a combination of DFT and electron-affinity arguments, we find the 
Used DFT trained neural network to study surface segregation on CuAgAu surfaces
We used about 4000 DFT energies to train a BNNP to accelerate Monte Carlo simulations
My Process engineer stint at Dr. Reddy’s, India
I was involved in scale-up for a drug-layering operation. I developed first-principles model accounting for various operating parameters
Undergraduate experience at IIT Bombay
I conceptualized, and established the experimental setup to synthesize AuAg nanoparticles and study the surface segregation
publications
Inferring layer-by-layer composition in Au-Ag nanoparticles using a combination of X-ray Photoelectron Spectroscopy and Monte Carlo simulations
Published in Surface Science, 2020
Recommended citation: Arif-2020-inferring https://doi.org/10.1016/j.susc.2019.121503
Defect Engineering of WO3 by Rapid Flame Reduction for Efficient Photoelectrochemical Conversion of Methane into Liquid Oxygenates
Published in Nano Letters, 2023
Recommended citation: Woo-2023-wo3-ch4-oxidation https://doi.org/10.1021/acs.nanolett.3c03131
Implication of surface oxidation of nanoscale molybdenum carbide on electrocatalytic activity
Published in Journal of Materials Chemistry A, 2024
Recommended citation: Yu-2024-beta-mo2c https://doi.org/10.1039/D4TA01746C
Role of surface oxygen in α-MoC catalyst stability and activity under electrooxidation conditions
Published in in revision, 2025
Recommended citation: Gautam-2025-amoc-faeo https://doi.org/10.26434/chemrxiv-2024-xwh17
Planar chiral metallopolymers for electrochemically-mediated enantioselective separations
Published in submitted, 2025
Recommended citation: Jeon-2025-planar-selectivity
Recommended citation: Jeon-2025-planar-selectivity
Elucidating the electronic effects of substituent on N-Heterocyclic carbene stability on gold nanoclusters
Published in in preparation, 2025
Recommended citation: Gautam-2025-nhc-stability
Recommended citation: Gautam-2025-nhc-stability
Developing minimally-empirical tight-binding model for transition metals to accelerate catalysis and non-covalent interaction studies
Published in in preparation, 2025
Recommended citation: Gautam-2025-ntb-la-h2o
Recommended citation: Gautam-2025-ntb-la-h2o
talks
Phase-Dependent Catalytic Activity of Molybdenum Carbide Surfaces for Formic Acid Electro-Oxidation
Published:
teaching
Teaching Assistant 1
Graduate course, Carnegie Mellon University, Department of Statistics and Data Science, 2020
Teaching Assistant for the course 36-650 : Statistical Computing in Department of Statistics & Data Science
Teaching Assistant 2
Undergraduate course, Department of Chemical and Biomolecular Engineering, University of Illinois Urbana-Champaign, 2021
One among four teaching assistants for the course CHBE430 : Unit Operations Laboratory
Teaching Assistant 3
Undergraduate course, Department of Chemical and Biomolecular Engineering, University of Illinois Urbana-Champaign, 2022
Teaching assistants for the course CHBE412 : Introductory course on python. Was named on the “List of instructors ranked as excellent” by the university. Link. Search for GAUTAM,A
- Completed grading responsibility on students assignment while providing them feedback
- Held office hours to clarify concepts
Teaching Assistant 4
Graduate course, Department of Chemical and Biomolecular Engineering, University of Illinois Urbana-Champaign, 2024
Teaching assistants for the course CHBE525 : Graduate statistical mechanics
- Completed grading responsibility on students assignments
- Held office hours to clarify concepts and discussing homework questions