Narayan Deep Singh
Computational Chemistry Enthusiast | Doctoral Student
Specializing in Molecular Dynamics Simulations & Machine Learning
About Me
I am a computational chemistry enthusiast enrolled in a 4 year PhD programme at Ångström Laboratory, Uppsala University. I completed my 5-Year Integrated MSc. at the National Institute of Science Education and Research (NISER), Bhubaneswar.
My projects focus on the intersection of computational chemistry and machine learning, with particular expertise in molecular dynamics simulations. I am passionate about applying computational methods to solve complex chemical problems and developing innovative algorithms for scientific discovery.
Throughout my graduate studies, I have had the opportunity to work on diverse projects spanning molecular dynamics and graph neural networks. My work involves utilizing high-performance computing resources and cutting-edge machine learning frameworks to investigate molecular behavior and predict material properties.
Projects
Interfacial Study of DES with Surfaces using MD
CompletedSimulated a system with [EMIM]Cl-EG DES on top of surfaces (Silica, Graphite & Graphene). Calculated properties like Density Profiles, Potential Gradient (z-axis), Orientations (z-axis). Wrote parallel C++ codes to calculate these properties.
ML Prediction of Lewis Acidity using GNNs
CompletedStudied an existing model FIA-GNN and tried to develop a better GNN. Modified another existing GNN model (CIGIN) to predict Lewis Acidity.
Algorithm for Counting Water Rings in Gas Hydrates
CompletedDeveloped an algorithm for counting 4, 5 and 6-membered rings of water in Gas Hydrates. Wrote a python code and extensively used Numpy library for counting the water rings.
Developing a Teaching App for Quantum Chemistry
CompletedWrote python code for plotting particle in a box (1D, 2D & 3D), SHO, etc. Developed a GUI for making the plots with a few clicks and inputs using PyQt.
Technical Skills
Programming & Software
Computational Chemistry
Machine Learning
Research Skills
Soft Skills
Problem-Solving & Critical Thinking
Algorithm development, model optimization, computational troubleshooting
Research & Analytical Skills
Conducting independent research across multiple institutions and domains
Communication & Presentation
Technical presentations, science demonstrations, cross-disciplinary collaboration
Adaptability & Quick Learning
Working across multiple research domains, learning new frameworks rapidly
Relevant Courses
Statistical Mechanics
CompletedMolecular Reaction Dynamics
CompletedQuantum Mechanics 2
CompletedTopics: Quantum Scattering, Path Integral Formulation, Aharonov-Bohm Effect
Chemical Binding
CompletedQuantum Chemistry
CompletedClassical Mechanics
CompletedAchievements & Activities
Academic Activities
- Gave a Student Seminar on Gas Hydrate Desalination (August 2023)
- Gave a Student Seminar on Classical Molecular Dynamics (Feb. 2025)
- Demonstrating experiments to school children (2023 & 2024)
- Project collaborations at NISER, IIIT Hyderabad, and IIT Roorkee
Extracurricular Activities
- Guitar performances and competitions
- Active participation in quiz competitions
- Tournament participation and cultural activities
- Science outreach and public engagement
Key Achievements
Get In Touch
Contact Information
Ångström Laboratory
Uppsala University