KT.

Experience

The work around the research

Software engineering, teaching, scientific communication, and the formative projects that continue to shape how I work.

01

Industry

2011–2016 · Bangalore, India

Mainframe application development at IBM

Before entering research, I worked as a Mainframe Application Developer at IBM India. Those years taught me how software is designed, maintained, supported, and improved when reliability matters and many people depend on it.

That experience still shapes my scientific work. I approach computational workflows as systems that should be reproducible, inspectable, maintainable, and useful to someone beyond their original developer—the same concerns that now guide my work on research automation and TritonDFT.

An enterprise mainframe beside a computer terminal displaying a CICS transaction screen
Mainframe computing · centralized systems operated through transaction interfaces such as CICS
5 yearsIndustry software development
2012Outstanding Contributor Award
2013IBM and ESI certificate of appreciation
02

Teaching

Teaching and mentoring

Classroom teaching, computational labs, assessment, and research mentoring.

UC Merced · 2016–2018

PHYS 009 · Introductory Physics II

Led a weekly classroom session and laboratory for physical-science and engineering students. Designed practice problems, introduced each experiment with a focused theory overview, and provided feedback through homework and laboratory grading.

UC Merced · 2016–2018

ME 021 · Fortran and MATLAB Programming

Facilitated two laboratory sessions each week, connecting programming concepts with worked coding examples. Managed assignments through CatCourses, evaluated code, and applied academic-integrity checks.

Guest lectures

UC Merced · February 2025

Molecular Dynamics

MSE 119 / MBSE 219 / PHYS 246 · 50 minutes

Explore the class

UC Merced · November 2024

Phase Diagrams

MSE 152 · Materials Processing & Performance II

Explore the class

UC Merced · October 2024

Dislocations

MSE 152 · Materials Processing & Performance II

Explore the class

UC Merced · September 18, 2024

Numerical Differentiation

PHYS 181/281 · 75 minutes

Explore the class

Research mentoring

Helping students become independent computational researchers

Mentored an undergraduate summer researcher and junior graduate students. I currently guide graduate students in Quantum ESPRESSO, VASP, DFT fundamentals, practical simulation choices, and TritonDFT-assisted workflows.

03

Speaking

Invited talks

Invited opportunities to connect computation, materials physics, and AI for science.

  1. Accelerating Research with Autonomous AI Agents

    Mathematical Biology SMART Team / Directed Study Group · UC Merced

  2. Engineering Function Through Imperfection: A First-Principles Perspective

    Invited seminar · California State University, Fresno

  3. Listening to the Lattice: DFT Insights into Stress, Raman Signatures, and Defect Physics

    Materials and Biomaterials Science and Engineering · UC Merced

04

Conferences

Conference presentations

Selected talks and posters across AI for science, quantum materials, and hybrid perovskites.

  1. TritonDFT: An Expert-Informed Agentic Framework and Benchmark for Automated DFT Workflows

    AI Science at Scale Annual MeetingSanta Fe, New Mexico

    Poster

  2. TritonDFT: Empowering Materials Discovery with Multi-Agent Automation

    UC Merced School of Engineering Industry DayMerced, California

    PosterProgram

  3. Electronic Effects of Anion Substitution in Titanate and Vanadate Pyrochlores from First Principles

    APS Global Physics SummitDenver, Colorado

    TalkMeeting archive

  4. First-Principles Investigation of Anion Substitution in Vanadate and Titanate Pyrochlores

    APS Global Physics SummitAnaheim, California

    TalkAbstract

  5. Structural and Electronic Properties of Ti- and Ca-Doped Hexagonal TbInO₃

    MRS Spring Meeting & ExhibitSeattle, Washington

    TalkAbstract program

  6. Quantifying Hidden Symmetry in the Tetragonal CH₃NH₃PbI₃ Perovskite

    APS March MeetingLas Vegas, Nevada

    TalkAbstract

  7. Resolving Discrepancies in Mechanical Properties of Hybrid Perovskites: A DFT Study

    APS March MeetingChicago, Illinois

    TalkAbstract

  8. Interplay of Structural Changes, Symmetry, and Vibrations in Hybrid Perovskites Under Stress

    Molecular Foundry User MeetingOnline · hosted by Lawrence Berkeley National Laboratory

    TalkProgram & abstract

  9. Interplay of Structural Changes, Symmetry, and Local Interactions in Orthorhombic and Tetragonal Hybrid Perovskites Under Stress

    APS March MeetingOnline

    TalkAbstract

  10. The Effect of Strain on Vibrations in Cubic CsPbI₃ Perovskite

    APS March MeetingOnline

    Coauthored posterAbstract

  11. Stress Effects on Vibrational Spectra of Orthorhombic and Tetragonal Hybrid Perovskites

    Molecular Foundry User MeetingOnline · hosted by Lawrence Berkeley National Laboratory

    PosterRelated paper

  12. Stress Effects on Vibrational Spectra of Orthorhombic and Tetragonal Hybrid Perovskites

    Workshop on Recent Developments in Electronic Structure MethodsUniversity of California, Merced

    PosterRelated paper

  13. Stress Effects on Vibrational Spectra of Orthorhombic and Tetragonal Hybrid Perovskites

    APS March Meeting · presentation cancelled due to COVID-19Denver, Colorado

    Accepted talkAbstract

  14. Raman Spectroscopy as a Probe of Local Strain in Perovskite Solar Cells

    APS March MeetingBoston, Massachusetts

    TalkAbstract

  15. Raman Spectroscopy as a Probe of Local Strain in Perovskite Solar Cells

    Molecular Foundry User MeetingLawrence Berkeley National Laboratory · Berkeley, California

    PosterRelated paper

  16. Raman Spectra as a Probe of Localized Strain in Perovskite Solar Cells

    APS Bridge Program and National Mentoring Community ConferenceStanford University and Google headquarters · California

    Award-winning posterAbstract
05

Additional experience

From machine-learning study to applied data science

Approximately two years

Structured machine-learning study

Built a foundation through sustained Coursera coursework, moving from core machine-learning ideas to practical modeling and neural networks.

Two-week intensive institute · LLNL

Data Science Summer Institute

Applied that training in a multidisciplinary molecular-binding project using exploratory analysis, feature engineering, random forests, support-vector machines, and a three-dimensional convolutional neural network.

06

Foundations

Earlier research

Formative projects that developed my experimental, atomistic, and first-principles perspective.

M.Sc. Applied Physics · 2009

Critical opalescence in binary fluids

An experimental investigation of critical behavior in binary-fluid mixtures at IIEST Shibpur.

M.Tech. Materials Engineering · 2011

Group-IV atomic clusters

Studied ground-state properties of homo- and hetero-clusters of group-IV elements with the IACS Kolkata research group.

Graduate research · 2016–2017

Humidity and friction in MoS₂

Used molecular dynamics in LAMMPS to investigate water-mediated interactions in sliding MoS₂ interfaces.