Post-Doctoral Research

Since September 2018

At present, I am a Postdoctoral Research Fellow at the University of Leeds, UK in the Scanning Probe Microscopy group led by Dr. Adam Sweetman. Working for the EU Horizon 2020 project 3DMOSHBOND, I use quantum mechanical simulations to help develop a better understanding of experimental results obtained from an atomic force microscope (AFM). As a part of my work here, I have developed software tools to help me with my workflow. You can find the publically available one here: ATMOS.

Doctoral Studies

September 2014 to August 2018

My doctoral studies in Technical Physics were done under the aegis of an EU Marie Skłodowska-Curie project called ThinFace at the Graz University of Technology in Graz, Austria.

Under the supervision 1 of Ao.Prof. Egbert Zojer, I completed a thesis titled Employing ab-initio methods to study distinct scenarios of adsorption of organic molecules on inorganic surfaces. I was granted a doctorate with distinction on June 27, 2018. I was also commended with a Doctor Europaeus by the PCAM network.

The focus of my work was on simulating materials & interfaces, particularly to replicate experimental results. I made use of density functional theory which is a quantum mechanical method for modelling materials, employing three different codes: FHI-aims, VASP and Quantum Espresso.

The work was broadly divided into three parts wherein I used ab-initio methods to:

  • study the adsorption of a non-planar molecule 2 on copper and compare results from theory with experiments,

  • simulate core-level spectroscopy of (fluorinated) acenes, and

  • electrostatically tune the electronic structure of TMDs.

Aided by the generous EU grant, I was able to disseminate my work far and wide. I co-authored four publications, delivered (external) five talks and nine posters; I attended 11 international conferences and participated in multiple public outreach activities. I also made four research visits (totalling ~8 months) to two partner universities, vide infra.

Further, simultaneous to my research activity, I mentored three master’s degree students with their (thesis) research work, to varying extents. The first, I helped mostly in a non-scientific technician-like capacity. With the second, I worked on properly setting-up the computational model to be used, and discussing results from time-to-time. With the third I was extensively involved at all stages of the thesis project, from developing the proper research question to publication of the manuscript.

On the technical side, I was responsible for establishing and maintaining the group’s Wiki and data backup server. When the Vienna Scientific Cluster 3 became operational, I was charged with compiling FHI-aims on it and then conducting scaling tests. In addition to this, like any other doctoral student of a computational subject, I wrote new 3 and used existing tools to process, analyze and visualize data.

Visits to the University of Milano-Bicocca

I made two visits to Milan, to work in the group of Late Prof. Gian-Paolo Brivio and learning (a lot) from his aide, Dr. Guido Fratesi. The project on simulation of core-level spectroscopy (XPS and NEXAFS) of acenes was initiated there. As an experience, working in Milan was a tour de force in teamwork, espressos, and bash scripting; one that I thoroughly enjoyed.

Visits to University of Southern Denmark

I made two visits to the Sønderborg campus of the University of Southern Denmark. Working under Prof. Morten Madsen, the visits were aimed at gaining an understanding of experimental and fabrication work associated with organic thin-film based opto-electronic devices. At SDU, I took a course on Advanced Micro- and Nanofabrication and worked with an STM in a class 100 cleanroom. Discounting the erratic weather, Sønderborg is a beautiful place to be in every respect: from the people to the seaside campus.

Training undertaken during my years in Graz

In addition to my scientific training, I also undertook the following courses to further myself professionally.

  • German, level A2/1

  • Scientific Methods

  • Effective Scientific Writing in English

  • Diversity in Research: Topics, Teams and Proposals

  • Teaching in English

  • Advanced Micro- and Nanofabrication, from University of Southern Denmark

  • From PhD to Business: Management Know How for Engineers and Scientists, from Autonomous University of Madrid

Volunteering for EU project ThinFace

As an Initial Training Network (ITN), the ThinFace project had 14 Early Stage Researchers (ESRs). Early on, I was elected by the ESRs to represent them at the project committee meetings. This volunteering activity entailed team-building, negotiating common ground between the committee and the ESRs, working closely with the project co-ordinator Dr. Katharina Rubahn, and organizing events (including an international summer school on Surfaces and Interfaces). The role was rewarding on a personal level as I enjoyed a level of trust and friendship with the ESRs.


August 2009 to July 2014

After school, I continued on my journey to become a scientist by enrolling in a five-year dual-degree Bachelor of Nanotechnology and Master of Nanotechnology programme at Amity University. I loved the multidisciplinary research-oriented education I received there, taking a range of courses such as solid state physics, organic chemistry, nanomaterials and bioscience. I got a taste of computational physics (a course titled, ‘Modelling and Simulation Techniques’) in late 2011 and realized that I prefer in-silico science to bench science.

In 2014, I finished the programme with First Division in both the degrees and the “Shri Baljit Shastri Award” for The best in Human & Traditional Values.

Master’s Thesis Project 2014

In March 2014, I started with my Master’s thesis project at the Graz University of Technology under Ao.Prof. Egbert Zojer. Being already familiar with VASP and computational methodologies, I managed quite a bit of head start and was offered a doctoral position to continue the project discussed above.

Summer Internship 2013

In 2013, I was awarded a Summer Research Fellowship by the Indian Academy of Sciences. Under its auspices, I worked at the S. N. Bose National Centre for Basic Sciences in Kolkata under the supervision of Prof. Tanusri Saha-Dasgupta and Dr. Amitava Moitra. I did a project entitled “Quantum and Classical Simulation of Defects in Bulk Copper and Copper Nanowires” employing VASP and LAMMPS. Beyond doing cutting-edge science that eventually led to a publication, the project was also the first time I used a CLI regularly, wrote shell scripts and laid out a LaTeX document.

Summer Internship 2012

From May to July of 2012, I worked at the Atal Bihari Vajpayee-Indian Institute of Information Technology and Management in the scorching summer of Gwalior. Working under Prof. Pankaj Srivastava, I completed a project on simulation of novel nanostructures. It was my first computational research project and I used DFT code CASTEP aided by the GUI of Materials Studio to carry it out.

Summer Internship 2011

For my first summer internship, I enrolled myself in a summer programme run at the Wadia Institute of Himalayan Geology in Dehradun. I attended a lectures series and gained hands-on experience in characterization of natural graphite and other inorganic samples using Scanning Electron Microscope (with EDX), Laser Micro Raman Spectroscope, X-Ray Diffractometer under Dr Rajesh Sharma, Scientist ‘G’. The lietmotif of the internship to learn material characterization techniques while experiencing a research environment.


I did most of my primary schooling at The Lucknow Public Collegiate in Lucknow, India. In 2001, I moved to Dehradun and received secondary schooling at the Nehru Road branch of the Carman School, choosing Science and Mathematics stream for my ICSE (secondary school) certificate. I then switched to the CBSE school board, transferring to the Doon International School and graduating from there with a senior secondary education certificate in English, Physics, Chemistry, Mathematics and Computer Science.

By the age of 10, having studied books of my elder sibling and a biography of Isaac Newton, I had made up my mind to be a scientist. Later, a newspaper article (in Hindi) from early 2000s convinced me to narrow the scope to the multidisciplinary world of nanotechnology. Thanks to my excellent teachers at the Carman School, I also developed a lasting interest in history and a taste for English literature.

Programming @ School

Even though I am old enough to have used Logo after loading it from a truly-floppy disk in the late 90s (A: drive, anyone?), my first serious introduction to (object-oriented) programming was in 2005, learning to code in Java using BlueJ at school. From 2007 to 2009, I learnt how to code in C++ in all its pointer-led glory and developed an appreciation for its low-level features and speed.

On a different note, at that young age, it was very satisfying to control a computer and to create software instead of only using it; the ego-boost being very motivating. Therefore, I now firmly believe in introducing programming to children at school.

Volunteering @ School

I volunteered for various activities throughout my secondary schooling, from participating in quizzes to dressing as Santa for Christmas. In my penultimate year, I served as the Chief Editor for my school’s publications and was appointed a Prefect in the last year. I enjoyed these activities, sometimes preferring them to the formal classroom teaching. Make of it, what you will!


Egbert was an excellent supervisor for me, one I can’t thank enough. A full account of his balanced ways need, at least, a blogpost; one that a future me would enjoy writing.


The non-planar molecule I investigated extensively was chloro boron-subphthalocyanine, a molecule that is - roughly - shaped like a shuttlecock (from the sport of badminton). Hence, the doctoral hat decorated in the DACH tradition.


In Python 3.