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
2017-09-20 11:00 206 Furnas Prof. Jean-Luc Brédas
(Georgia Tech)
TBD

 

Past Seminars

Date Time Location Speaker Title
2017-06-09 12:00 306 NSC Dr. Thomas Soini
(SCM)
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 Hall Mr. Anthony Cardenuto An Introduction to TensorFlow Machine Learning
2017-04-13 13:00 145A Student Union Dr. Dennis Patrone
(Johns Hopkins University)
Workshop on Big Data with Apache Accumulo
2017-04-13 09:00 145A Student Union 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
(University at Buffalo – SUNY)
Uncertainty Quantification for Multiscale Transport Equation
2017-04-12 09:00 210 Student Union Prof. Varis Carey
(University of Colorado Denver)
Workshop on Adjoint Methods for Uncertainty Quantification
2017-04-11 15:30 101 Davis Prof. Robert Bies
(University at Buffalo – SUNY)
A Genetic Algorithm Approach for Building Pharmacokinetic Models
2017-04-11 13:00 205 Alfiero Prof. Haimonti Dutta
(University at Buffalo – SUNY)
Workshop on Optimization Methods for Machine Learning
2017-04-11 09:00 210 Student Union Dr. Sharat Chikkerur
(Nanigans)
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
(University at Buffalo – SUNY)
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
(University at Buffalo – SUNY)
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,
École Polytechnique Fédérale de Lausanne)
Multiscale Modelling for Materials and Devices: From Solvation to Plasmonics
2017-03-02 16:00 206 Furnas Mr. Mohammad Atif Faiz Afzal
(University at Buffalo – SUNY)
CSC Workshop: VMD for Molecular Visualization
2017-02-24 16:00 210 NSC Prof. Paul W. Ayers
(McMaster University)
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
(NIST)
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
(NIST)
Metallic Systems: A Quantum Chemist’s Perspective
2017-01-12 17:00 206 Furnas Computational Science Club
(University at Buffalo – SUNY)
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
(University at Buffalo – SUNY)
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 L├╝thi
(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