Theoretical & computational chemistry

I study how light reshapes molecular matter.

I develop quantum-dynamics methods to understand molecular polaritons, condensed-phase spectroscopy, and open quantum systems at realistic scales.

Explore my research Curriculum vitae
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Portrait of Mohammad Elious Ali Mondal
Mohammad Elious Ali Mondal Huo Group · University of Rochester
Current rolePh.D. Candidate
Research homeUniversity of Rochester
Core methodsQuantum dynamics · Spectroscopy · HPC
01

About

Connecting rigorous theory to spectra we can measure.

I am a Ph.D. candidate in Chemistry working with Prof. Pengfei (Frank) Huo. My research asks how molecular motion, dissipation, and collective light–matter coupling appear in linear and multidimensional spectra.

I build trajectory-based mixed quantum–classical methods, open-system theories, and high-performance software in Python, C++, and Julia. Before Rochester, I completed an integrated BS–MS at IISER Bhopal, studying decoherence corrections for surface-hopping dynamics.

  • Exciton–polaritons
  • 2D spectroscopy
  • Open quantum systems
  • PLDM
  • Vibrational strong coupling
  • Scientific computing

Education

  1. Ph.D. in ChemistryUniversity of Rochester
  2. M.S. in ChemistryUniversity of Rochester
  3. Integrated BS–MS in ChemistryIISER Bhopal

Research themes

From molecular motion to collective quantum states.

All research
Molecular ensemble collectively coupled to an optical cavity field 01

Light–matter interaction

Cavity-modified chemistry

Polaritons · VSC · Cavity QED
 Ultrafast spectroscopy resolving molecular wavepacket dynamics 02

Reading molecular motion

Condensed-phase spectroscopy

Linear spectra · 2DES
 Coherent quantum wavepacket exchanging energy with a structured environment 03

Dynamics in context

Open quantum systems

PLDM · Lindblad · Mapping

Selected work

Recent publications.

Full publication list
  1. 2026
  2. 2026
  3. 2025

Research notes

Detailed notes and worked examples.

Browse all notes
DVR grid and harmonic eigenfunctions

Quantum dynamics

Discrete Variable Representation

Read note → Waveform transformed by an FFT butterfly network

Numerical methods

Fast Fourier Transform

Read note → Localized Frenkel exciton dressed by phonon distortions

Operator transformations

Polaron transform

Read note →
02

Recognition

Awards & fellowships.

Selected recognitions across research and education.

  1. Agnes M. and George Messersmith Fellowship

    University of Rochester dissertation fellowship

  2. Finalist, ACS Physical Chemistry Graduate Awards

    Theoretical Chemistry

  3. Journal of Physical Chemistry Poster Award

    American Conference on Theoretical Chemistry

  4. Wu Fellowship

    Department of Chemistry, University of Rochester

  5. KVPY Fellowship

    Department of Science and Technology, India

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Department of Chemistry
University of Rochester
Rochester, NY