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, 5:00–6:30pm in 207 Furnas Hall. In addition to the regular meetings, we occasionally have special group meetings as well as joint sessions with the other theory groups at UB.
Here is the schedule for all upcoming meetings.
| Date | Speaker | Topic |
|---|---|---|
| TBD | Gaurav | TBD |
| TBD | Arpit | TBD |
| TBD | Aditya | TBD |
| TBD | Nitin | TBD |
| TBD | Aatish | TBD |
(Last update: 2021-12-09)
Past Group Meetings
| Date | Speaker | Topic |
|---|---|---|
| 2021-12-09 | Aatish | Tailor-Made Materials: Second-Generation Libraries using Evolutionary Algorithms and Predicting Synthesizability of Compounds |
| 2021-10-08 | Johannes | Modeling in Chemical Engineering: From Physics to Machine Learning and back (new graduate student presentation) |
| 2021-08-10 | Nitin | Synthetic Accessibility Scoring and its Potential Applications in Chemical Library Generation |
| 2021-02-26 | Johannes | Molecular and Materials Modeling: From Physics to Machine Learning and back (new graduate student presentation) |
| 2020-09-28 | Johannes | The Machine Learning and Quantum Chemistry Route to Molecular and Materials Modeling (new graduate student presentation) |
| 2020-07-22 | Aatish | Tailor-Made Materials: Inverse Engieneering Compounds Using Feature Correlation |
| 2020-05-08 | Krutika | Predicting Spin Contamination in Organic Photovoltaic Compounds Using Data Mining |
| 2019-11-26 | Yudhajit, Aditya, Gaurav, Aatish, Krutika |
Project updates |
| 2019-10-31 | Dhairya | Hypergeometric Distribution Analysis for Target Properties of Polyimides |
| 2019-10-24 | Yudhajit, Aditya, Gaurav, Aatish, Krutika |
UB CBE Graduate Research Symposium Poster Presentation Trial Run |
| 2019-10-17 | Krutika | Classifying Organic Photovoltaics Based on the Existence of Spin Contamination |
| 2019-10-10 | Aatish | Hypergeometric Distribution Analysis for Properties of Small Organic Molecules and Polyimides |
| 2019-09-23 | Johannes | The Machine Learning and Big Data Route to Molecular and Materials Modeling (new graduate student presentation) |
| 2019-08-16 | Aditya | A Demo of the Current Version of ChemBDDB |
| 2019-08-16 | Yudhajit | An Update on Deep Eutectic Solvent Work |
| 2019-06-03 | Krishnendu | Advanced Computational Modeling of Carboxylic-Based Organic Molecules for Li-Ion Battery Anode Materials |
| 2019-05-10 | Janhavi | Virtual Molecular and Material Library Generation via a Graphical Interface |
| 2019-05-07 | Krishnendu | Computational Modeling of Carboxylic-Based Organic Molecules for Li-Ion Battery Anode Materials (revisited) | 2019-05-03 | Krishnendu | Computational Modeling of Carboxylic-Based Organic Molecules for Li-Ion Battery Anode Materials |
| 2019-04-26 | N/A | Individual Research Updates |
| 2019-03-22 | Arpit | Computational Cluster-Integral Methods for Solutions |
| 2019-03-15 | Aditya | Cost-Benefit Analysis of Using Different Feature Sets in Machine Learning Models for Predicting Solubility Parameters |
| 2019-02-22 | Krishnendu | Computational Methods for the Study of Li-Ion Battery Anode Materials and an Intro to OpenMM |
| 2019-02-15 | Janhavi | An Intro to Jupyter Notebooks and an Update on the ChemLG GUI |
| 2019-02-01 | Mojtaba | Redesigning Machine Learning Training Sets Based on Chemical Intuition |
| 2019-01-18 | Amol | Computational Modeling of Liquid Organic Hydrogen Carriers |
| 2018-12-17 | Yudhajit | Virtual High-Throughput Screening for Energy Conversion Technologies (annual PhD committee presentation) |
| 2018-12-14 | Gaurav | ChemLG – An Update and Demonstration |
| 2018-12-07 | Johannes | Machine Learning in Chemical Research (for DARPA visitor) |
| 2018-12-05 | Aditya | Predicting Melting Points of Deep Eutectic Solvents (DES), High-Throughput Screening of DES Candidates for Specific Applications, and ChemBDDB (PhD proposal presentation) |
| 2018-12-05 | Arpit | Computational Cluster-Integral Methods for Solutions (PhD proposal presentation) |
| 2018-11-27 | Yudhajit | Overview and Demonstration of ChemHTPS: A High-Throughput Quantum Chemistry Infrastructure |
| 2018-11-20 | Johannes | Hachmann Group Quantum Research Profile (for UB Quantum Research Group) |
| 2018-11-06 | Krishnendu | A Density Functional Theory Study of NTCDA and its Derivatives for Use as Anode Material in Li-Ion Batteries |
| 2018-10-19 | Johannes | From Molecular and Materials Modeling to Data-Driven Discovery and Rational Design (new graduate student presentation) |
| 2018-10-04 | Aditya | JSON, JSON Schema, and MolSSI’s QC JSON Schema |
| 2018-10-04 | Yudhajit | High-Throughput Search for Deep Eutectic Solvent Systems |
| 2018-09-13 | Arpit | Computing Second and Third Osmotic Virial Coefficients for Additive Hard Sphere Mixtures |
| 2018-09-06 | Amol | Computational Modeling of Liquid Organic Hydrogen Carriers (LOHCs) |
| 2018-08-30 | Mojtaba | Hands-on Session: MolSSI’s Best Practice Standards for Software Development |
| 2018-08-23 | Mojtaba | ChemML: A Machine Learning and Informatics Program Suite for the Chemical and Materials Sciences (annual PhD committee presentation) |
| 2018-08-16 | Aditya | Predicting Melting Points of Deep Eutectic Solvents |
| 2018-08-09 | Janhavi | A GUI for ChemLG |
| 2018-07-26 | Po-Han | Using Concepts from Active Learning and Applicability Domain to Enhance Predictive Modeling |
| 2018-07-26 | Gaurav | Machine Learning Model Selection for Predicting Properties of Organic Polymers |
| 2018-07-12 | Krishnendu | A Density Functional Theory Approach for the Feasibility of NTCDA and its Derivatives as an Anode in Li-Ion Batteries |
| 2018-07-05 | Mojtaba | Addressing Functional Dependence in Density Functional Theory via Machine Learning Design Methodologies |
| 2018-06-28 | Yudhajit | Computationally Mapping the Adsorption and Diffusion Pathways of Li on Single Layer Graphene Structures |
| 2018-06-19 | Atif | The Effect of Tacticity and Side Chain Structure on the Coil Dimensions of Polyolefins |
| 2018-05-15 | Shirish | ChemBDDB: A Software-Assisted Database Infrastructure for the Exploration of Chemical and Materials Space |
| 2018-05-09 | Shirish | ChemBDDB – Modern Database Technology for Chemical and Materials Research |
| 2018-04-25 | Mojtaba | Advancing Deep Learning Methodologies for Predicting Optical Properties of Organic Molecules |
| 2018-04-18 | Po-Han | Determining Applicability Domains to Enhance Predictive Modeling |
| 2018-03-14 | Gaurav | Search Algorithms for Machine Learning Model Selection |
| 2018-03-07 | Amol | Computational Modeling and Virtual High-Throughput Screening of LOHCs |
| 2018-02-21 | Aditya | A Data-Driven Approach to Calculating the Melting Point of Deep Eutectic Solvents |
| 2018-02-14 | Yudhajit | High-Throughput Screening of Materials for Application in Battery Technologies |
| 2018-01-16 | Vigneshwar | Modeling of Polymers with Controlled Degradation Using First-Principles and Virtual High-Throughput Screening |
| 2017-12-12 | Vigneshwar | Computational Modeling and Virtual High-Throughput Screening of Degradable Polymers |
| 2017-11-16 | Mojtaba | Demo of ChemML Pre-Release |
| 2017-11-09 | Po-Han | Determining the Applicability Domains of QSPR Models |
| 2017-10-26 | Gaurav | Genetic Algorithm for Machine Learning Model Selection |
| 2017-10-05 | Aditya | A Molecular Dynamics Approach to Calculating the Melting Points of Deep Eutectic Solvents |
| 2017-09-29 | Johannes | From Molecular and Materials Modeling to Data-Driven Discovery and Rational Design (new graduate student presentation) |
| 2017-09-21 | Shirish | ChemBDDB – a Database Infrastructure for the Software-Assisted Exploration of Chemical and Materials Space |
| 2017-08-17 | Mojtaba | Deep Learning of Optical Properties of Small Organic Molecules |
| 2017-08-10 | Amol | Computational Modeling and Virtual High-Throughput Screening of Liquid Organic Hydrogen Carriers |
| 2017-08-03 | Yudhajit | Roadmap to Material Discovery for Photoelectrochemical and Electrochemical Applications |
| 2017-07-27 | Vigneshwar | Modeling Thermal Degradation of Polymers |
| 2017-07-06 | Atif | Accelerating Molecular Property Predictions Using Neural Networks |
| 2017-06-29 | Po-Han | Development of a GUI Web Application for ChemML |
| 2017-06-22 | Gaurav | Dimensionality Reduction |
| 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 (for 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 (new graduate student presentation) |
| 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) |