Computational Chemistry Seminar Series

Here is a listing of all the theoretical and computational chemistry seminars at UB. It includes presentations from regular departmental seminars in Chemistry, Physics, Chemical and Biological Engineering, Materials Design and Innovation, and others, as well as special seminar series such as the Ruckenstein Lecture and the Foster Chemistry Colloquium.

Date Time Location Speaker Title
2020-06-01 11:00 Zoom Prof. Ralph Chamberlin
(Arizona State University)
Seeking a Well-Defined Local Temperature for Nanoscale Fluctuations


(Last update: 2020-05-28)


Past Seminars

Date Time Location Speaker Title
2020-03-12 15:30 14 Knox Dr. Elham Mirkoohi
(Georgia Tech)
Process Prediction and Planning of Metal Additive Manufacturing Based on Computational Mechanics of Materials
2020-03-12 13:00 212 O’Brian Prof. Farhad Ameri
(Texas State University)
Ontologies, Knowledge Graphs, and Semantic AI in Smart Manufacturing Systems
2020-03-09 15:30 113A Davis Prof. Fatemeh Nargesian
(University of Rochester)
Data Discovery in Data Lakes
2020-02-28 16:00 228 NSC Prof. Christine Aikens
(Kansas State University)
Unraveling Nanoparticle Properties using Theoretical Methods
2020-02-28 14:00 230A Davis Dr. Dmitry Gulevich
(ITMO University St Petersberg, Russia)
Many-Electron Correlations in Semiconducting Quantum Wells and 2D Materials
2020-02-28 10:00 206 Furnas Dr. Vahid Keshavarzzadeh
(University of Utah)
Robust Design Optimization for Complex Systems Using Scientific Computation
2020-02-27 8:30 206 Furnas Dr. Douglas Grzetic
(University of California, Santa Barbara)
Polarization Phenomena in Ion-Containing Polymers: Field-Theoretic Models and Predictions
2020-02-24 10:00 206 Furnas Prof. Ashlee Ford-Versypt
(Oklahoma State University)
Multiscale Modeling of Kidney Physiology and Tissue Damage Due to Diabetes
2020-02-20 15:30 338A Davis Prof. Jia Zhang
(Carnegie Mellon University)
Facilitating the Reuse of Data Analytics Capabilities
2020-02-17 10:00 206 Furnas Dr. Francesco Rossi
(Purdue University)
Smart Machine Learning for Optimal Real-Time Process Operation
2020-02-13 8:30 206 Furnas Dr. Viviana Monje-Galvan
(University of Chicago)
Molecular Interactions at Biological Interfaces – A Perspective from Simulations
2020-02-11 11:00 10 Capen Dr. Mohammad Khaleel
(Oak Ridge National Lab)
Advanced Materials, Systems and Data Analytics in the Manufacturing Research at Oak Ridge National Laboratory
2020-02-06 15:30 14 Knox Dr. Aswin Gnanaskandan
(Dynaflow Inc.)
Towards High Fidelity Multiscale and Multiphysics Modeling and Simulation of Multiphase Flows
2020-02-05 11:00 206 Furnas Dr. Eric Walker
Data Science in Computational Catalysis
2020-01-31 16:00 228 NSC Prof. Brian Kuhlman
(University of North Carolina at Chapel Hill)
Computer-Based Design and Stabilization of Protein Switches and Complexes
2019-12-09 10:00 113A Davis Prof. Ashlee Ford Versypt
(Oklahoma State University)
Systems Biomedicine and Pharmaceutics: Multiscale Modeling of Tissues, Treatments and Toxicology
2019-12-05 15:30 338A Davis Ms. Nasrin Akhter
(George Mason University)
Summarization, Visualization, and Mining of Molecular Landscapes
2019-12-05 15:30 14 Knox Prof. Hussein Aluie
(University of Rochester)
A General Framework to Analyzing Multi-Scale Complex Flows: Applications to Oceanic, Plasma and Compressible Flows
2019-11-22 10:00 206 Furnas Dr. Saber Naserifar
(California Institute of Technology)
New Description of ‘Mysterious’ Water and Phenomena Underlying Supercooled Critical Point
2019-11-20 11:00 206 Furnas Prof. Arthi Jayaraman
(University of Delaware)
Coarse-Grained Models for Predicting Structure and Thermodynamics in Macromolecular Systems with Specific and Directional Intermolecular Interactions
2019-11-08 10:00 206 Furnas Dr. Zijian Hong
(Carnegie Mellon University)
Phase-Field Simulations: A Tale of Two Materials
2019-10-23 11:00 206 Furnas Prof. Cameron Abrams
(Drexel University)
Recent Simulation Methods for Resolving Molecular Details in Thermodynamics and Kinetics
2019-10-10 15:30 14 Knox Prof. Xin Yong
(Binghamton University)
Computational Modeling of Colloids at Fluid Interfaces
2019-10-10 14:00 113A Davis Prof. L. Ridgway Scott
(University of Chicago)
Automated Modeling in Engineering Education
2019-09-27 16:00 205 NSC Prof. Graeme Henkelman
(University of Texas at Austin)
Correlating Structure and Function for Nanoparticle Catalysts
2019-09-20 14:45 140 Ketter Dr. Yingge Du
(Pacific Northwest National Lab)
Understanding Ion Transport And Ion Transport Induced Phase Transitions In Epitaxy Thin Films
2019-09-19 15:30 14 Knox Prof. Ankit Srivastava
(IIT Chicago)
Spectral Properties of Elastodynamic Eigenvalue Problems in the Phononic Context
2019-09-10 13:00 338A Davis Prof. Ananth Kalyanaraman
(Washington State University)
On Scaling Irregular Combinatorial Problems with Applications
2019-08-22 12:00 306 NSC Dr. Maximillian Amsler
(Cornell University)
Data-Driven Methods and Machine Learning for Materials Discovery
2019-07-01 11:00 206 Furnas Dr. Phillip Maffettone
(University of Liverpool, UK)
Intelligent Automation of Materials Discovery
2019-05-10 16:00 201 SU Prof. George Whitesides
(Harvard University)
New Kinds of Chemistry
2019-05-02 15:30 101 Davis Prof. Rama Chellappa
(University of Maryland)
Domain Adaptation and Generalization Using Shallow and Deep Representations
2019-04-19 14:30 230A Davis Prof. Saquib Ahmed
(SUNY Buffalo State)
Simulation Studies Of Viable Perovskite Photovoltaic Devices: Non-Toxic, Cheap Material Alternatives That Have Been Optimized With Their Thicknesses
2019-04-09 15:30 101 Davis Prof. Paul Weiss
(University of California, Los Angeles)
Precise Chemical, Physical, and Electronic Nanoscale Contacts
2019-03-28 15:30 201 SU Dr. David Gunning
(Defense Advanced Research Projects
DARPA’s Explainable AI (XAI) Program
2019-03-27 11:00 206 Furnas Prof. Peter T. Cummings
(Vanderbilt University)
The Molecular Simulation Design Framework (MoSDeF): Capabilities and Applications
2019-03-08 16:00 216 NSC Dr. Ann Richard
(Environmental Protection Agency)
EPA’s Computational Toxicology Program: Innovation Powered by Chemistry
2019-02-27 12:00 306 NSC Prof. Hélène Bolvin
(Université Paul Sabatier,
Toulouse, France)
Magnetic Properties of Metal Centers Studied with Quantum Chemistry Tools
2019-02-13 11:00 206 Furnas Prof. Chris Wilmer
(University of Pittsburgh)
Understanding Thermal Transport in Porous Crystals
2019-02-08 15:00 684 NSC Prof. Panos Argyrakis
(University of Thessaloniki, Greece)
Artificial Intelligence Methods and Networks in Multidisciplinary Research
2019-02-01 16:00 216 NSC Dr. Angel Garcia
(Los Alamos National Laboratory)
Uncovering the Dynamics of a Molecular Switch: Atomistic Simulations of the Interaction of KRas with Membranes
2018-12-07 16:00 210 NSC Prof. Qingfeng Ge
(Southern Illinois University)
Simulating Heterogeneous Catalysis for Energy- and Environment-Related Applications
2018-11-16 16:00 210 NSC Prof. Filipp Furche
(University of California, Irvine)
Quantum Chemistry with Vacuum Fluctuations
2018-11-14 11:00 206 Furnas Prof. Michael Shirts
(University of Colorado, Boulder)
Why Can’t We Engineer Drugs on a Computer? And What Can Be Done About It?
2018-11-09 14:30 230A Davis Prof. Philip Allen
(Stony Brook University)
Heat Transport: Fundamentals and Theory for Nanoscale
2018-11-09 12:00 14 Knox Prof. Rong Pan
(Arizona State University)
System Reliability Prediction via Nonparametric Bayesian Network
2018-11-02 16:00 210 NSC Prof. Luis Velarde
Nonlinear Optics and the Interplay between Electronic Structure and Molecular Vibrations at Interfaces
2018-10-24 11:00 206 Furnas Prof. Guofeng Wang
(University of Pittsburgh)
Computational Design of Electrocatalysts for Proton Exchange Membrane Fuel Cells
2018-09-27 15:30 338A Davis Dr. Qi Wei
Inverse Problems: From Inference to Learning
2018-06-08 12:00 306 NSC Prof. Oleg Prezhdo
(University of Southern California)
Excited State Dynamics of Photoexcited Charge Carriers in Halide Perovskites: Time-Domain Ab Initio Studies
2018-05-09 12:00 306 NSC Prof. Noa Marom
(Carnegie Mellon University)
Effect of Crystal Packing on the Electronic Properties of Molecular Crystals
2018-04-18 11:00 206 Furnas Prof. M. Scott Shell
(University of California, Santa Barbara)
Simulation Design Of Interfaces Through Shape And Chemistry
2018-04-13 9:30 330 SU Prof. Shi Jin
(University of Wisconsin)
Uncertainty Quantification in Kinetic Theory
2018-04-12 16:00 101 Davis Prof. Robert Harrison
(Stony Brook University)
A Sustainable Model for Scientific Simulation in the Exascale Era
2018-04-11 11:00 206 Furnas Prof. Rachael Hageman Blair
(University at Buffalo)
Probabilistic Reasoning in Genetic Networks
2018-04-10 16:00 101 Davis Prof. Roger Ghanem
(University of Southern California)
Statistical Sampling on Manifolds for Expensive Computational Models
2018-03-30 10:00 112 CFA Prof. Sushil Prasad
Research and Education Programs in the NSF Office of Advanced Cyberinfrastructure
2018-03-28 11:00 206 Furnas Prof. Jim Pfaendtner
(University of Washington)
Understanding and Controlling Protein Structure and Function at Interfaces
2018-03-26 11:00 306 NSC Dr. Benjamin Pritchard
(Molecular Sciences Software Institute)
Overview of the Molecular Sciences Software Institute (MolSSI)
2018-03-14 11:00 230A Davis Dr. Kejun Huang
(University of Minnesota)
Latent Variable Identification Using Identifiable Matrix Factorization Methods
2018-02-16 16:00 228 NSC Prof. Greg Engel
(University of Chicago)
Design Principles of Energy Transfer in Photosynthetic Light Harvesting
2018-02-13 15:30 206 Furnas Dr. Debanjan Mukherjee
(University of California, Berkeley)
Particles In Flow: Computational Insights Into The Rich Dynamics Of Particle Systems, With Applications In Manufacturing And Biomechanics
2018-02-06 15:30 206 Furnas Dr. Danial Faghihi
(The University of Texas at Austin)
Data-Enabled Predictive Modeling of Advanced Manufacturing of Materials
2018-01-29 14:00 230A Davis Prof. Tibor Grasser
(Technical University of Vienna, Austria)
Modeling Challenges for Advanced Semiconductor Devices
2018-01-17 12:00 306 NSC Dr. Sabri Elatresh
(Cornell University)
Phase Stability and Structure Prediction of Solid Li and Na at 1 atm and High Pressure
2018-01-10 10:00 206 Furnas Prof. Rudiyanto Gunawan
(ETH Zurich, Switzerland)
Model-based and Data-driven Analysis of Biological Networks
2017-12-07 11:00 306 NSC Prof. Hans Ågren
(Royal Institute of Technology, Sweden)
Multi-Scale modeling of Optical Properties of Heterogeneous Nano-Materials
2017-12-06 12:00 306 NSC Prof. Marco Caricato
(University of Kansas)
Characterization of Structural and Electronic Properties of Materials from Electronic Structure Theory Simulations
2017-11-20 14:00 230A Davis Prof. Vasili Perebeinos
(Skolkovo Institute of Science
and Technology, Russia)
Electronics and Optoelectronics of 1D & 2D Materials from Microscopic Modelling
2017-11-20 11:00 140 Ketter Dr. Julia Dshemuchadse
(University of Michigan)
Complex Crystal Structures in Hard and Soft Condensed Matter
2017-11-06 11:00 206 Furnas Prof. Rudiyanto Gunawan
(ETH Zurich, Switzerland)
Extracting Insights from Biological Data using Network Analysis
2017-10-04 11:00 206 Furnas Prof. Jingguang Chen
(Columbia University)
Converting CO2 via Thermocatalysis and Electrocatalysis
2017-09-20 11:00 206 Furnas Prof. Jean-Luc Brédas
(Georgia Tech)
Organic Solar Cells: Characterization of Interfacial Charge-Separation and Charge-Recombination Processes
2017-09-08 16:00 228 NSC Prof. Krishna Rajan
Designing Chemistry to Engineer Multiscale Materials Behavior
2017-07-31 16:00 207 Furnas Prof. Dane McCamey
(University of New South Wales,
Influence of Spin on Optoelectronic Properties of Organic Materials and Devices
2017-07-24 13:00 206 Furnas Mr. Aditya Sonpal
CSC Workshop: Introduction to Databases and Web Frameworks
2017-06-09 12:00 306 NSC Dr. Thomas Soini
Chemistry and Materials Science with the ADF Modeling Suite
2017-06-01 11:00 101 Davis Dr. Sadasivan Shankar
(Harvard University)
Designing Materials One Atom at a Time
2017-05-31 16:00 101 Davis Prof. Rampi Ramprasad
(University of Connecticut)
Rational Co-Design of Polymer Dielectrics for Energy Storage
2017-05-31 13:00 101 Davis Dr. Sanjay Padhi
(Amazon Web Services)
Amazon Web Service: Evolution of Predictive Analytics – from Bosons to the ‘Bottom Line’
2017-05-24 11:20 201 NSC Prof. Geoff Hutchison
(University of Pittsburgh)
Rational Design of Molecular Materials: Molecular Springs, Solar Cells & More
2017-05-11 15:30 210 NSC Prof. Gilbert W. Collins
(University of Rochester)
Matter at Extreme Energy Density: Exotic Solids to Inertial Fusion
2017-05-09 15:30 210 NSC Prof. Jianwei Sun
(University of Texas at El Paso)
Efficient and Accurate First-Principles Predictions of Structures and Energies for Condensed Matter Physics, Materials Science, and Chemistry
2017-05-03 12:00 306 NSC Prof. Michele Pavanello
(Rutgers University)
Embedding Ground and Excited States in Real and Imaginary Time
2017-05-02 15:30 150 Farber Prof. Michael Levitt
(Stanford University)
The Birth and Future of Multiscale Modeling of Macromolecules
2017-04-28 16:00 210 NSC Prof. Alán Aspuru-Guzik
(Harvard University)
Billions and Billions of Molecules
2017-04-27 15:30 210 NSC Dr. Cai-Zhuang Wang
(Ames Laboratory)
Materials Design and Discovery: How Can Computation Help?
2017-04-24 15:30 114 Hochstetter Dr. Faye Zheng
(Insight Health Data Science)
Transitioning to Data-Driven Careers in Industry
2017-04-14 18:00 101 Davis Mr. Anthony Cardenuto An Introduction to TensorFlow Machine Learning
2017-04-13 13:00 145A SU Dr. Dennis Patrone
(Johns Hopkins University)
Workshop on Big Data with Apache Accumulo
2017-04-13 09:00 145A SU Prof. Matt Knepley
(Rice University)
The Portable Extensible Toolkit for Scientific Computation
2017-04-12 16:30 101 Davis Prof. Matt Knepley
(Rice University)
How Should We Write Simulation Software
2017-04-12 15:30 101 Davis Prof. Li Wang
Uncertainty Quantification for Multiscale Transport Equation
2017-04-12 09:00 210 SU Prof. Varis Carey
(University of Colorado Denver)
Workshop on Adjoint Methods for Uncertainty Quantification
2017-04-11 15:30 101 Davis Prof. Robert Bies
A Genetic Algorithm Approach for Building Pharmacokinetic Models
2017-04-11 13:00 205 Alfiero Prof. Haimonti Dutta
Workshop on Optimization Methods for Machine Learning
2017-04-11 09:00 210 SU Dr. Sharat Chikkerur
Workshop on Data Science at the Command Line
2017-04-10 15:00 110 Knox Prof. Martin Morgan
(Roswell Park Cancer Institute)
Workshop on R for High-Throughput (Genomic) Analysis
2017-04-10 13:30 280 Park Dr. Ye Cao
(Oak Ridge National Lab)
Ferroionics at the Nanoscale: when Ferroelectricity meets Electrochemistry – a Study by Mesoscale Phase-Field Modeling
2017-04-10 08:30 250 Math Prof. John Ringland
Workshop on Python and Jupyter for Programmers
2017-04-06 11:30 113A Davis Prof. Amol Deshpande
(University of Maryland)
A Platform For Enabling Collaborative Data Science
2017-04-03 11:00 341 Bell Dr. Kristopher Reyes
(Princeton University)
Computational and Statistical Models to Inform Materials Design and Discovery
2017-03-16 15:30 109 Knox Dr. Rahul
(Rensselaer Polytechnic Institute)
Multiscale Modeling of Neutron-Irradiated FCC Metals
2017-03-09 15:30 109 Knox Prof. Marianthi Markatou
A Semi-Parametric Method for Clustering Mixed Data
2017-03-08 11:00 206 Furnas Prof. Scott Calabrese Barton
(Michigan State University)
Quantitative Assessment of Channeling Mechanisms in Nanoscale Catalytic Architectures
2017-03-03 10:00 206 Furnas Dr. Oliviero Andreussi
(Università della Svizzera Italiana, Italy,
EPF Lausanne, Switzerland)
Multiscale Modelling for Materials and Devices: From Solvation to Plasmonics
2017-03-02 16:00 206 Furnas Mr. Mohammad Atif Faiz Afzal
CSC Workshop: VMD for Molecular Visualization
2017-02-24 16:00 210 NSC Prof. Paul W. Ayers
(McMaster University, Canada)
Strong Electron Correlation
2017-02-16 15:30 101 Davis Prof. Wei Chen
(Northwestern University)
Design of Emerging Engineered Materials System
2017-02-08 10:30 140 Ketter Dr. James A. Warren
(National Institute of
Standards and Technology)
The Materials Genome Initiative: NIST, Data, and Open Science
2017-01-31 15:30 206 Furnas Dr. Yang Liu
(Massachusetts Institute of Technology)
Multiscale Modeling of Granular Materials
2017-01-24 12:00 306 NSC Prof. Orkid Coskuner Weber
(National Institute of
Standards and Technology)
Metallic Systems: A Quantum Chemist’s Perspective
2017-01-12 17:00 206 Furnas Computational Science Club
Outlook on the Computational Sciences in 2017
2016-11-09 11:00 206 Furnas Prof. Matthew Neurock
(University of Minnesota)
Engineering molecular transformations over supported metal catalysts for the sustainable conversion of biomass-derived intermediates to chemicals and fuels
2016-08-11 15:30 101 Davis Dr. Mark Tschopp,
Dr. Efraín Hernández-Rivera
(Army Research Lab)
Army Research Laboratory organization, mission, and research: Combining design with materials science for next-generation materials development
2016-08-08 12:00 364 NSC Dr. Julie Jung
(Max Planck Institute for Chemical
Energy Conversion, Germany)
Ab initio investigation of f-elements: Magnetic and spectroscopic properties
2016-07-14 16:00 206 Furnas Mr. Thomas Duignan,
Mr. Alexander Marchenko
CSC Workshop: Exatomic
2016-07-08 12:00 228 NSC Prof. Biplab Sanyal
(Uppsala University, Sweden)
Defects in 2D materials – an ab initio perspective on electronic, structural, optical, and magnetic properties
2016-06-23 12:00 306 NSC Dr. Rudolph Magyar
(Sandia National Lab)
Predictive modeling of electrons and ions in warm dense matter
2014-05-28 11:00 207 Furnas Dr. Peter Limacher
(McMaster University, Canada)
Pair-only coupled cluster from a viewpoint of geminal wave functions: Accurate bond dissociation curves at MP2-like computational cost
2014-05-14 9:15 206 Furnas Dr. Michel Dupuis
(Pacific Northwest National Lab)
The power of computing for chemistry fundamentals in new energy technologies
2014-04-28 18:00 306 NSC Dr. Hans Peter Lüthi
(ETH Zurich, Switzerland)
Assisting the search for novel materials using computation: Donor/acceptor functionalization of π-conjugated systems
2014-03-06 18:30 306 NSC Dr. Edward Pyzer-Knapp
(Harvard University)
Can we predict porosity in the organic solid state? Insight from the field of crystal structure prediction