Krishnendu Mukherjee gave his MSc thesis defense titled “Computational Modeling of Carboxylic-Based Organic Molecules for Li-Ion Battery Anode Materials” today, has thus completed all his degree requirements, and is now the 9th MSc coming out of the group. Congrats, Krishnendu! Krishnendu will stay with the group over the summer to write up a paper about his MSc research, before he heads out to Indiana to become a PhD student at Notre Dame.
Read More
Archives for Milestones
Latest paper is now online
Our latest paper (publication #29) titled “Advances of Machine Learning in Molecular Modeling and Simulation” is now online at Current Opinion in Chemical Engineering, and you can find it here. Congrats to Mojtaba and Johannes!
Read More
Vigneshwar’s last day in Buffalo
Today was another day of pride, joy, and a good dose of sadness: After being a member of the group since December 2015, Vigneshwar had his last day in Buffalo! Vigneshwar defended his MSc thesis in January 2018, wrapped up his project over the past few months, and then kept volunteering to help out the group. Tomorrow, he will head back to India for the next chapter of his career, i.e., to start work in the chemical engineering industry. During his graduate studies, Vigneshwar has been working on the modeling and discovery of biodegradable polymers and their decay reaction mechanisms.
Read More
Latest paper is now online
Our latest paper (publication #28) titled “Benchmarking DFT Approaches for the Calculation of Polarizability Inputs for Refractive Index Predictions in Organic Polymers” is now online at Physical Chemistry Chemical Physics, and you can find it here. Congrats to Atif and Johannes!
Read More
Amol defends MSc project, becomes 13th MSc/MEng of the group
Amol Rajendra Mahajan gave his research project presentation titled “Computational Modelling of Liquid Organic Hydrogen Carriers” today, has thus completed all his degree requirements, and is now the 8th MSc coming out of the group. Congrats, Amol! Amol will stay on with the group for a little while he is planning and fleshing out his next career move, so it’s not quite time to say goodbye, yet.
Read More
Latest paper is now online
Our latest paper (publication #27) titled “Roaming-Like Mechanism for the Dehydration of Diol Radicals” is now online at The Journal of Physical Chemistry A, and you can find it here. Congrats to Rubik, Yudhajit, Johannes, and Eli!
Read More
Aditya defends MSc thesis, becomes 12th MSc/MEng of the group
Aditya Sonpal gave his MSc thesis defense titled “Predicting Melting Points of Deep Eutectic Solvents” today, has thus completed all his degree requirements, and is now the 7th MSc coming out of the group. Congrats, Aditya! Aditya will stay on with the group for a PhD, so he will be around for a few more years.
Read More
Po-Han defends MSc project, becomes 11th MSc/MEng of the group
Po-Han Chen gave his final project presentation titled “Using Concepts from Active Learning and Applicability Domain to Enhance Predictive Modeling” today, has thus completed all his degree requirements, and is now the 6th MSc coming out of the group. Congrats, Po-Han! Good job! Po-Han will stay on with the group while he is planning and fleshing out his next career move, so it’s not quite time to say goodbye, yet.
Read More
Gaurav defends MSc thesis, becomes 10th MSc/MEng of the group
Gaurav Vishwakarma gave his MSc thesis defense titled “Machine Learning Model Selection for Predicting Properties of Organic Polymers” today, has thus completed all his degree requirements, and is now the 5th MSc coming out of the group. Congrats, Gaurav! Gaurav will stay on with the group for a PhD, so he will be around for a few more years.
Read More
Atif’s last day in Buffalo
Today was a day of pride, joy, and a good dose of sadness: After being a key member and cornerstone of the group since May 2014, Atif had his last day in Buffalo today! Atif defended his PhD thesis this past May and (more or less) wrapped up some of his projects over the past few months. Tomorrow, he is heading out to Portland (OR) for the next chapter of his academic career, i.e., to start work as a Postdoc for Schroedinger, Inc.. During his graduate studies, Atif has been spearheading the group’s work on the modeling and design of
Read More