University at Buffalo

News and Highlights

Here are the news and highlights from the group. This page also serves as the official record of the group business. In addition, we also maintain a Facebook page with the (much less official) daily lab chatter.  


Johannes at the 253rd ACS National Meeting in San Francisco

Johannes is currently out in San Francisco for the 253rd ACS National Meeting. He gave an invited talk titled “Rational materials design via machine learning” this morning in the CINF Division Symposium on Materials Informatics and Computational Modeling. He will also present a talk on “Data-driven in silico tools for the rational design of catalytic systems and the exploration of chemical space” during the CATL Division Symposium on Designed Catalysis: Materials Genome Approach to Heterogeneous Processes (while presiding over the session).

Atif, Mojtaba, Yudhajit, and Johannes at the 252nd ACS National Meeting in Philadelphia

Atif, Mojtaba, Yudhajit, and Johannes are heading out to Philadelphia today at the 252nd ACS National Meeting. The group has a busy program with the following events:

Sun (Aug 21), 9:30am – 9:45am, Maestro A/DoubleTree: ACS PHYS “Accelerating discovery: Citizen science, big data and machine learning for physical chemistry”, Johannes (session intro talk)

Sun (Aug 21), 11:00am – 11:30am, Benton/Sonesta: ACS COMP “ChemLG – A smart and massively parallel molecular library generator”, Atif (talk)

Sun (Aug 21), 1:30pm – 2:00pm, Warhol/Sonesta: ACS COMP “A Software ecosystem for the data-driven design of chemical systems and the exploration of chemical space”, Johannes (talk)

Sun (Aug 21), 6:30pm – 8:30pm, Howe/Loews: ACS CINF “ChemML: A machine learning and informatics program suite for the chemical and materials sciences”, Mojtaba (poster)

Mon (Aug 22), 8:00pm – 10:00pm, Halls D/E: ACS CINF Sci-Mix “ChemML: A machine learning and informatics program suite for the chemical and materials sciences”, Mojtaba (poster)

Tue (Aug 23), 6:00pm – 8:00pm, Hall E: ACS COMP “Accelerated discovery of high-refractive-index polymers using first-principles modeling, virtual high-throughput screening, and data mining”, Atif (poster)

Wed (Aug 24), 8:00am – noon, Ormandy East/DoubleTree: ACS PHYS “Accelerating discovery: Citizen science, big data and machine learning for physical chemistry”, Johannes (session chair)

Wed (Aug 24), 9:50am – 10:10am, Ormandy East/DoubleTree: ACS PHYS “From structural analysis to fingerprints for molecular property predictions”, Mojtaba (talk)

Wed (Aug 24), 1:00pm – 5:00pm, Ormandy East/DoubleTree: ACS PHYS “Accelerating discovery: Citizen science, big data and machine learning for physical chemistry”, Johannes (session chair)

Wed (Aug 24), 6:00pm – 8:00pm, Hall D: ACS PHYS “Modeling protocols for ORR and OER catalysts in solar water splitting”, Yudhajit (poster)

Wed (Aug 24), 6:00pm – 8:00pm, Hall D: ACS PHYS “Trend-based feature selection in molecular descriptor space”, Mojtaba (poster)

Thu (Aug 25), 8:00am – noon, Ormandy East/DoubleTree: ACS PHYS “Accelerating discovery: Citizen science, big data and machine learning for physical chemistry”, Johannes (session chair)

Thu (Aug 25), 1:00pm – 3:15pm, Ormandy East/DoubleTree: ACS PHYS “Accelerating discovery: Citizen science, big data and machine learning for physical chemistry”, Johannes (session chair)

Yujie defends her thesis, becomes 2nd MSc of the group

Yujie Tian passed her thesis defense titled “Inheritance of molecular orbital energies from monomer building blocks to larger block-copolymers in organic semiconductors” today and is now the 2nd MSc coming out of the group. Congrats, Yujie!

Yujie will stay on with the group until October to finish up some work and plan for her next adventures, so it’s not quite time yet to say goodbye.

Johannes at the 10th Annual CSTEP Summer Research Symposium

Johannes served (for the third time after 2014 and 2015) as a judge for the 10th Annual Summer Research Poster Symposium of the Collegiate Science & Technology Program (CSTEP) this morning.

CSTEP is a grant-funded program sponsored by the New York State Department of Education to support talented underrepresented students pursuing science, technology, engineering, and mathematics (STEM).

Bill leaves the group to join Iconics

Today was Bill Evangelista’s last day in the group before he goes off for his new job in the real world, i.e., as a Solutions Engineer at Iconics (a company that develops industrial automation software). Earlier in the day, he gave his last group meeting on the most recent revision of ChemHTPS, which he had been spearheading for the past 1.5 years. Bill is the 2nd MEng student to leave the group. Thanks for all your outstanding work, Bill, and all the best for your future endeavors! Godspeed and come by whenever you are in town!

Dr. Marcus Hanwell visits the group

Dr. Marcus D. Hanwell from Kitware, Inc. is visiting the group today. Marcus is a Technical Leader in the Scientific Computing group at Kitware, where he leads the Open Chemistry project. Open Chemistry focuses on developing open-source tools to for chemistry, bioinformatics, and materials science research. He completed an experimental PhD in Physics at the University of Sheffield, a Google Summer of Code developing Avogadro and Kalzium, and a postdoctoral fellowship combining experimental and computational chemistry at the University of Pittsburgh before moving to Kitware, Inc. in late 2009. He is still a core developer of Avogadro, a very popular, open-source, 3D, cross-platform molecular visualization and editing application/library. Marcus is also a long-time friend and collaborator and we are exceedingly happy to welcome him to Buffalo.

Dr. Peter Limacher visits the group

Dr. Peter A. Limacher from McMaster University is visiting the group for a couple of days. Peter is a postdoc in the Group of Paul Ayers where he works on geminal and reduced density matrix methods. It is great to have him over to Buffalo (it’s just a short way from Hamilton after all) and we are very excited that he’ll give a seminar on the 28th titled “Pair-only coupled cluster from a viewpoint of geminal wave functions: Accurate bond dissociation curves at MP2-like computational cost”. Funny enough, it’s Peter’s first proper visit to the US, so welcome to the Queen City, Peter!

Dr. Hans Peter Lüthi visits the group

Dr. Hans Peter Lüthi, a Senior Researcher and Lecturer at the ETH Zurich, is visiting the group for a couple of days. We are very excited to have Hans Peter in Buffalo for a while as he has been on the forefront of many important developments in quantum chemistry, in particular he has been way ahead of his time on Big Data ideas in computational chemistry. He will give a seminar on the 28th titled “Assisting the Search for Novel Materials Using Computation: Donor/Acceptor Functionalization of π-conjugated Systems”. Welcome to the Queen City, Hans Peter!

Arti Shivram joins the ML team

Arti Shivram – a 4th year grad student in Venu Govindaraju’s group over in Computer Science and Engineering – has decided that she wants to get her hands dirty in the Big Data and ML aspects of computational chemistry. She’ll team up with Mojtaba, Shawn, and Gaurav, and her expertise in the CSE aspects of our project will be invaluable for this ambitious research endeavor.

Group website and Facebook blog finally go live

Just in time for the 3 month anniversary of the group, we are finally ready to make our group webpage (i.e., this webpage) as well as our “Labchatter” Facebook blog available to the public. Until now they have been living on a local development server or were access restricted, respectively. It took a good bit longer than we had hoped to get this off the ground due to some technical problems, so we are happy and excited to have our web presence open now.

Gaurav Kumar joins the ML team

Gaurav Kumar – a 5th year grad student in the group of Venu Govindaraju in Computer Science and Engineering – has volunteered to contribute his outstanding ML expertise and background to our big computational chemistry data mining and modeling work. Welcome o’board, Gaurav!

The Hachmann and Govindaraju groups join forces

After Johannes gave last week’s group meeting in the Govindaraju Group and had a number of conversations with Venu, the two PIs decided to join forces to tackle some of the Big Data and machine learning challenges that are creating a lot of interest in computational chemistry these days. It is very exciting to be on the forefront on this emerging field and have a partner who is an absolute expert in the CSE aspects of this research. We are very much looking forward to the things to come.

UB-CompChem listserv and Meetings and Event Calendar go live

Johannes set up a listserv called “”, which finally went live today. The idea is to have a listserv where seminars, talks, group meetings, events, etc can be announced to everybody interested in the theory, modeling, and simulation of chemical systems at UB. It is designed as a tool to improve the communication and tighten the bonds between the different theory groups on campus. A corresponding Meetings and Event Calendar was set up as well.

Redmine server up and running

SENS has set up a Redmine server for the group – a big “Thank you” goes to Dave Yearke for his support on this. We will use Redmine – a powerful project management software – to streamline our research endeavors.

Dr. Edward Pyzer-Knapp visits the group

Dr. Edward Pyzer-Knapp from Harvard University is visiting the group for a week. Ed is a new postdoc in the Aspuru-Guzik Group and he is taking over the day-to-day operations on the Clean Energy Project from Johannes. It is great to have him over for the week and talk shop. Ed will also give a seminar on the 6th titled “Can we predict porosity in the organic solid state? Insight from the field of crystal structure prediction”.

Dr. Andrew Schultz joins the group (part time)

Andrew Schultz – a Research Assistant Professor in the UB CBE – has agreed to be part of the group as well (at least on a part-time basis). Andrew spends most of his time working with the Errington and Kofke Groups as well as providing service to the Department. He’ll now also have a desk in our big office and collaborate with the people in our group to get his hands dirty on some quantum problems. Welcome Andrew – great to have you on board!

Johannes joins the Editorial Board of Scientific Reports

Johannes was invite today to serve as an Editorial Board Member for Scientific Reports, a journal from Nature Publishing Group, the publishers of Nature. Scientific Reports launched in 2011 as a multidisciplinary, online-only, open access publication covering all areas of the natural sciences. It does not set a threshold of perceived importance to the papers that it publishes; rather, it publishes all papers that are judged to be technically valid.

Sai Prasad Ganesh joins the group as its first undergraduate student

After talking to Johannes during the new grad student information and recruiting session, Sai decided to join the Hachmann Group and gain some hands-on research experience. Sai’s initial project is concerned with the study of the Scharber model for the power conversion efficiencies of organic photovoltaics and the development of improvements and extensions to the model.

UB moves up in Times Higher Education World University Rankings

Good news for UB: In the 2013-14 Times Higher Education World University Rankings, UB managed climb up to a respectable rank 176, well inside the highly competitive Top 200 list. In North America, UB is ranked 74th. Our efforts to push for academic excellence are apparently paying off!

Johannes accepts UB job offer

Johannes accepts the job offer from the University at Buffalo. He will join the Department of Chemical and Biological Engineering as an Assistant Professor in January. He also has an appointment as a faculty member of the New York State Center of Excellence in Materials Informatics.