Group Meetings

Our group meetings take place weekly and cover reports on progress in the group, presentations of codes and other tools, as well as literature reviews and discussions of interesting scientific developments. Our regular meeting slot is currently Thursdays, 4–5:30pm in 207 Furnas Hall. In addition to the regular meetings, we will have special group meetings on occasion. We also hope to have joint sessions with the other theory groups at UB in the future.

Below is the schedule for all upcoming meetings.

Date Speaker Topic
2017-06-22 Gaurav TBD
2017-06-29 Po-Han TBD
2017-07-06 Atif TBD
2017-07-13 Yudhajit TBD
2017-07-20 Amol TBD
2017-07-27 Vigneshwar TBD
2017-08-03 Mojtaba TBD
2017-08-10 Shirish TBD
2017-08-17 Aditya TBD

 

Past Group Meetings

Date Speaker Topic
2017-06-07 Aditya ChemBDDB and more
2017-05-26 Shirish ChemBDDB – a database infrastructure for the software-assisted exploration of chemical and materials space
2017-05-17 Sai How do geometry differences of isomers affect the polarizability of organic polymers? (BSc thesis defense)
2017-05-12 Chris Data storage methods for high-throughput library screening in computational chemistry (CE 408 presentation)
2017-05-05 Mojtaba Machine learning for the prediction of optical properties of small organic molecules
2017-03-31 Vigneshwar Modeling thermal degradation of polymers
2017-03-29 Atif A GROMACS tutorial to perform simple MD simulations
2017-03-10 Yudhajit High-throughput computations on N-doped graphene: fuel cell reactions and metal air batteries
2017-02-15 Johannes A software ecosystem for the data-driven design of chemical systems and the exploration of chemical space (for Govindaraju Group)
2017-02-10 Atif Neural networks for the prediction of number density values
2017-01-27 Mojtaba Hands-on intro to ChemML
2017-01-26 Supriya Hands-on intro to ChemBDDB and Django
2017-01-20 Shirish Django: The web framework for perfectionists with deadlines
2017-01-13 Supriya ChemBDDB: a database infrastructure for the software-assisted exploration of chemical and materials space
2017-01-06 Vigneshwar Modeling the degradation of polymers
2016-09-29 Johannes Research in the Hachmann Group: computational catalysis, materials, big data, & more… (new graduate student presentation)
2016-08-19 Atif ChemLG: A smart and massively parallel molecular library generator
2016-08-19 Mojtaba From structural analysis to fingerprints for molecular property predictions
2016-08-05 Yujie Inheritance of molecular orbital energies from monomer building blocks to larger copolymers in organic semiconductors
2016-06-24 Bill A review of the latest ChemHTPS version
2016-06-02 Bill An intro to Sphinx: auto-documentation for Python
2016-05-20 Yudhajit Reaction modeling of solar water splitting: Playing with quantum mechanical tools
2016-05-13 Mojtaba ChemML: a machine learning and informatics program suite for the chemical and materials sciences
2016-05-02 Sai How do geometry differences between isomers affect the polarizability of organic polymers?
2016-05-02 Atif Accelerated discovery of organic polymers for optical applications
2016-04-29 Sai Analysis of energy, polarizability, and refractive index value differences between diastereomers
2016-04-04 Yujie Inheritance of HOMO energies from individual building blocks to copolymers
2016-03-11 Ed Using regular expressions in Python
2016-02-26 Atif ChemLG: a molecular library generator package
2016-02-12 Bill Overview and demonstration of ChemHTPS: a high-throughput quantum chemistry infrastructure
2016-02-01 Johannes Computational and data-driven discovery of chemical and materials systems (faculty meeting)
2015-12-10 Yudhajit Computational chemistry investigations into energy conversion technologies (PhD proposal presentation)
2015-12-01 Yudhajit Computational generation of candidate N-doped graphene sheets for energy conversion
2015-11-24 Atif Accurate prediction of the refractive index of polymers using first-principles and data modeling
2015-11-17 Mojtaba From structural analysis to fingerprints that guide predictions
2015-10-27 Sai Accurate prediction of refractive index values of organic polymers and analysis of low energy conformer impact
2015-10-26 Yudhajit, Shawn Graphene catalysts for oxygen reduction reactions
2015-10-13 Yujie Pattern recognition and its application in computational research
2015-10-13 Mojtaba Identifing substructure sequences in molecular structures
2015-10-06 Mikhail Similarity screening of molecular fingerprints
2015-09-24 Johannes Research in the Hachmann Group: computational catalysis, materials, big data, & more… (new graduate student presentation)
2015-06-23 Bill Getting started with Git on your machine and on the cluster
2015-04-21 Yudhajit Computational studies on solar water splitting
2015-04-14 Jun Calculating van der Waals radii and volumes
2015-03-31 Andrew Modeling tandem organic solar cells
2015-03-17 Ching-Yen Implementation of substructure searching with SMARTS via Pybel and identifying chemical patterns in outliers
2015-03-10 Bryan Discovering trends in data from different quantum chemical models
2015-03-03 Atif Rapid discovery of high refractive index polymers
2015-02-20 Yudhajit Solar water splitting: a high-throughput computational study on catalysts
2015-02-19 Atif An intro to Emacs
2015-02-17 Mojtaba Machine learning for the prediction of organic semiconductor HOMO energies
2014-12-10 Atif Optimizing optical properties of organic polymers: high-throughput screening and big data mining (PhD proposal presentation)
2014-12-09 Mojtaba Machine learning for accelerated materials discovery (PhD proposal presentation)
2014-10-13 Atif Computational approach to discovering novel monomers for high refractive index organic materials
2014-09-25 Johannes Research in the Hachmann Group: computational catalysis, materials, big data, & more… (new graduate student presentation)
2014-09-22 Arti Statistic relational learning
2014-09-15 Johannes Fellowship and funding opportunities
2014-09-08 Cynthia Cornelius (CCR) Intro to the resources of CCR II
2014-08-21 Bryan Intro to Matplotlib
2014-08-18 Mojtaba Intro to LAMMPS
2014-07-31 Johannes A beginner’s guide to writing research papers
2014-07-11 Johannes Research in the Hachmann Group: computational materials, catalysis, big data, & more… (for Samsung visitors)
2014-07-10 Johannes Study-session on computational quantum chemistry IX: ORCA outputs
2014-07-07 Johannes Study-session on computational quantum chemistry VIII: DFT
2014-07-03 Atif Hands-on intro to Avogadro
2014-06-30 Johannes Study-session on computational quantum chemistry VII: open-shell problems, post-HF methods
2014-06-26 Johannes Hands-on intro to Redmine
2014-06-23 Johannes Study-session on computational quantum chemistry VI: Recap
2014-05-15 Ching-Yen Intro to the Pariser-Parr-Pople model and the ppp.x code
2014-05-08 Johannes Study-session on computational quantum chemistry V: Molecular properties from QM, semiempirics
2014-05-01 Johannes Study-session on computational quantum chemistry IV: Roothaan-Hall equations, basis sets
2014-04-24 Mojtaba An overview on machine learning II
2014-04-21 Johannes Study-session on computational quantum chemistry III: MO calculations, HF equations
2014-04-17 Mojtaba An overview on machine learning I
2014-04-14 Johannes Study-session on computational quantum chemistry II: QM basics, BO approximation, 1e-systems
2014-04-08 Johannes Study-session on computational quantum chemistry I: Concepts in molecular modeling, mathematical basics
2014-04-03 Johannes From Big Data to new materials: Virtual high-throughput screening and the rational design of organic semiconductors (for Govindaraju Group)
2014-03-27 Mojtaba Hands-on intro to Mendeley
2014-03-13 Bryan, Johannes Intro to Bash tools; RSS feed readers in science
2014-03-12 Johannes Hachmann Group research program (for graduate student recruiting)
2014-02-27 Jun, Ching-Yen Intro to the Linux shell and Bash tools
2014-02-20 Shawn Intro to Git and Bitbucket
2014-02-18 Johannes Group business: Some thoughts on research, organization, and being successful as a team
2014-02-06 Johannes High-throughput quantum chemistry and Big Data techniques for the rational design of organic semiconductors (jointly with Autschbach and Zurek groups)
2014-02-05 Cynthia Cornelius (CCR) Intro to the resources of CCR I
2013-10-04 Johannes Research in the Hachmann Group: computational catalysis, materials, big data, & more… (new graduate student presentation)