August 27, 2021 - Webinar
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past meetings
view scheduled meetings | view all-hands meetings
2021
August 6, 2021 - UMN only
Daniel King (Gagliardi)
Machine-Learned Energy Functionals for Strongly Correlated Systems
July 23, 2021 - Webinar
Dihua Wu (Truhlar)
Application of MC-PDFT to Molecular Magnetism Calculations
Alexander Demidov (Colina)
Polymer/silicalite-1 mixed matrix membranes
July 2, 2021 - No Meeting
no meeting
June 25, 2021 - Webinar
Alán Aspuru-Guzik
STONED, SELFIES, and other topics
June 4, 2021 - UMN only, Webinar
Roshan Patel (Siepmann/Tsapatsis)
Molecular simulations to probe gas separations using zeolite MFI
Tao Yang (Siepmann)
Solubility of Carbon Dioxide in Pentaerythritol Tetrapentanoate: Insight from Molecular Modeling
May 7, 2021 - UMN only,Webinar
Chen Zhou (Truhlar)
Direct Photochemical Dynamics with Semiempirical Orthogonalization Models
April 23, 2021 - Webinar
Keying Chen (Marinescu)
Cu[Ni(2,3-pyrazinedithiolate)2] Metal-Organic Framework for Electrocatalytic Hydrogen Evolution
WooSeok Jeong (Gagliardi group)
Active Learning Configuration Interaction Protocol to Accelerate Excitation Energy Calculations for Organic Molecules
April 2, 2021 - UMN only, Webinar
Drew Johannesen (Goodpaster)
A Machine Learning Potential Model for Nitric Oxide Formation
March 26, 2021 - Webinar
Daniel Graham (Goodpaster)
Absolutely Localized Open-shell WF-in-DFT Huzinaga Embedding
Saumil Chheda (Gagliardi/Siepmann)
Adsorption and diffusion of solvents in IRMOFs
March 5, 2021 - UMN only, Webinar
Andrew Sun (Siepmann)
Interpretable Learning of Complex Multicomponent Adsorption Equilibria from Self-attention
February 26, 2021 - Webinar
Thang Pham (Snurr)
Genetic Algorithm Implementation for Finding Top-performing Metal-Organic Frameworks
Britta Johnson (Ananth)
A Skew Dividing Surface for Accurate Nonadiabatic Mean-Field Ring Polymer Rates
February 5, 2021 - UMN only, Webinar
Dihua Wu (Truhlar)
How well can various density functional approximations predict van der Waals interactions in very large systems?
January 15, 2021 - UMN only, Webinar
WooSeok Jeong (Gagliardi)
Active Learning Configuration Interaction to Accelerate Excitation Energy Calculations for Organic Molecules
2020
December 4, 2020 - Webinar
Roshan Patel (Siepmann/Tsapatsis)
Solvent effects in glucose transformation reactions and solvent adsorption in UiO-66
Suman Bhaumik (Truhlar)
Hydrogen Oxidation on Platinum
November 6, 2020 - UMN only, Webinar
Saumil Chheda (Gagliardi/Siepmann)
Adsorption and diffusion of solvents in IRMOFs
October 23, 2020 - Webinar
Dai Tang (Sholl)
Predicting separation of near-azeotropic mixtures by a machine learning model
Dylan Anstine (Colina)
Evaluating Adsorption Space for Polymers of Intrinsic Microporosity with Diverse Adsorbate Species
September 25, 2020 - Webinar
Zhenpeng Yao (Aspuru-Guzik)
A 3D Convolutional Neural Network based Variational Autoencoder for Gas Storage Prediction of Zeolites
August 28, 2020 - Webinar
Michael Ziebel (Long)
Controlling Electronic Structure in Metal–Triazolate Frameworks
Andrew Sun (Siepmann)
Identifying the temperature of maximum deliverable capacity for hydrogen storage in nanoporous materials
August 7, 2020 - UMN only, Webinar
Chen Zhou (Truhlar)
Development of MC-PDFT for Calculating the Magnetic g Tensor
July 24, 2020 - Webinar
Keying Chen (Marinescu)
Hydrogen Evolving Activity of a Dithiolene-Based Metal-Organic Framework
Srinivasu Kancharlapalli (Snurr)
High-throughput Screening of CoRE-MOFs for CO2 Adsorption from Wet Flue Gas Using Machine Learning Derived Atomic Charges
July 10, 2020 - UMN only, Webinar
Andrew Sun (Siepmann)
Machine learning for adsorption in all-silica zeolites
Roshan Patel (Siepmann/Tsapatsis)
Monte Carlo simulations for solvent adsorption in MOFs
June 26, 2020 - Webinar
Huiling Shao (Cramer)
Computational investigation on reaction mechanism of M-MFU-4L catalyzed stereoselective 1,3-butadiene polymerization
Brianna Collins (Goodpaster)
Itinerant ferromagnetism in a mixed-valent metal-organic framework: An electronic structure perspective
June 5, 2020 - UMN only, Webinar
Riddhish Pandharkar (Gagliardi/Cramer)
Localized active space pair density functional theory : spin state calculations for correlated molecules
May 22, 2020 - Webinar
Britta Johnson (Ananth)
Path Integrals for Atomistic Simulations
May 1, 2020 - UMN only, Webinar
Daniel Graham (Goodpaster)
Huzinaga Molecular Embedding: Open Shell and Excited State Results
April 24, 2020 - Webinar
Siriluk Kanchanakungwankul (Truhlar)
Reduction of Cu(II) to Cu(0) by residual formate on supported Metal-Organic Framework (MOF) NU-1000
Hung Pham (Gagliardi)
Density matrix embedding theory for solid-state materials
April 3, 2020 - UMN only, Webinar
Matteo Cavalleri (Editor-in-Chief, International Journal of Quantum Chemistry)
My escape from the lab: scientific publishing
February 28, 2020 - Webinar, Smith 117/119
Zhao Li (Snurr)
Machine learning using the guest/host energy histogram to predict alkane adsorption and xenon/krypton separation
Zhenpeng Yao (Aspuru-Guzik)
Automated Reticular Framework Discovery Platform empowered by Supramolecular Variational Autoencoder
February 7, 2020 - UMN only, Smith 117/119
Roshan Ashokbhai Patel (Siepmann)
January 31, 2020 - Webinar, Smith 117/119
Brianna Collins (Goodpaster)
Itinerant ferromagnetism in a mixed-valent metal-organic framework: A DFT Perspective
Ravithree Senanayake (Cramer)
Metal sulfur clusters deposited on NU-1000 Zr node: mono and di-nickel species featuring phenyl-thiolates with various substituents for hydrogen evolution reactions
January 10, 2020 - UMN only, Smith 117/119
Debmalya Ray (Gagliardi)
Tuning the Electrical Conductivity of a Hexa-Zr(IV) Metal-Organic Frameworks
2019
December 13, 2019 - UMN only, Smith 117/119
Saied MD Pratik (Cramer)
Boosting Photoelectric Conductivity in PCN-222 Metal–Organic Framework Incorporating Electron Deficient Guest Molecule
December 6, 2019 - Webinar, Smith 117/119
Jesse Park (Long)
Itinerant Ferromagnetism in a Metal-Organic Framework
Dylan Anstine (Colina)
PIM-1 Performance as a Membrane for Binary Mixture Separation of Gaseous Organic Compounds
November 1, 2019 - UMN only, Smith 117/119
Indrani Choudhuri (Truhlar)
October 25, 2019 - Webinar, Smith 117/119
Carlo Alberto Gaggioli (Gagliardi)
Computational Study of the Electronic Structure and Conductivity in 2D Metal-Semiquinoid Frameworks of Fe, Ti, V and Cr
Tyler Josephson (Siepmann)
Partial molar properties from molecular simulation using multiple linear regression & Fitting adsorption isotherms using symbolic regression
September 13, 2019 - UMN only, Smith 117/119
Matthew Hermes and Riddhish Pandharkar (Gagliardi)
Computational Study of the Electronic Structure and Conductivity in 2D Metal-Semiquinoid Frameworks of Fe, Ti, V and Cr
August 2, 2019 - UMN only, Smith 117/119
Saurabh Kumar Singh (Cramer)
Encapsulation of rare-earth based single-molecule magnets in Metal-Organic Frameworks: A Magneto-Chemical Analysis
July 26, 2019 - Webinar, Smith 117/119
Keying Chen (Marinescu)
Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal-Organic Framework
Dai Tang (Sholl)
Prediction of Adsorption in Hyper-Cross-Linked Polymers
July 12, 2019 - UMN only, Smith 117/119
Robert DeJaco (Siepmann)
June 28, 2019 - Webinar, Smith 117/119
Daniel Graham (Goodpaster)
Absolutely Localized Multi-reference Wave Function Embedding
Xin-Ping Wu (Truhlar)
Solvent Effects on the Photocatalytic Properties of MOFs
June 7, 2019 - UMN only, Smith 117/119
WooSeok Jeong (Gagliardi)
Two-step Machine Learning Model for Automatic Active Space Selection in Multiconfigurational Self Consistent Field Methods on Bond Dissociation Energy Calculations
May 3, 2019 - UMN only, Smith 117/119
Seyed Mohamad Moosavi (EPFL, MIT)
Computational material design for nanoporous materials: pore shape similarity and mechanical stability
April 26, 2019 - Webinar, Smith 117/119
Britta Johnson (Ananth)
Nuclear Quantum Effects in Molecular Adsorption Through Zeolites
Alex Demidov (Colina)
Nuclear Quantum Effects in Molecular Adsorption Through Zeolites
April 5, 2019 - UMN only, Smith 117/119
Saied MD Pratik (Cramer)
C60 incorporated Porphyrin MOFs for Optoelectronic Applications
March 29, 2019 - UMN only, Smith 117/119
Angela Mary Thomas (Indian Institute of Science)
March 1, 2019 - UMN only, Smith 101J
Andrew Sun (Siepmann)
Fingerprinting the Hydrogen Storage of All-silica Zeolites for Fuel Cell Vehicles
February 22, 2019 - Webinar, Smith 117/119
Scotty Bobbitt (Snurr)
Advances in high-throughput screening and design of MOFs using machine learning
Zhenpeng Yao (Aspuru-Guzik)
Automated MOF discovery platform for clean energy applications
February 15, 2019 - UMN only, Smith 101J
Indrani Choudhuri (Truhlar)
Photogenerated Charge Separation in a Nanocluster–MOF Composite for Photocatalysis
February 1, 2019 - UMN only, Smith 117/119
Brianna Collins (Goodpaster)
Investigating magnetic triazolate-based MOFs
Eugene Schneider (Goodpaster)
Determination of hydrogen evolution mechanisms in cobalt dithiolene metal organic frameworks using DFT
January 25, 2019 - Webinar, Smith 117/119
Ravithree Senanayake (Cramer)
Gold nanoparticles confined MOFs (NU-1000/NU-901) for O2 activation
Jing Xie (Gagliardi)
DFT Studies of the Redox Mediator-Assisted Electrocatalytic Hydrogen Evolution from Water by a Molybdenum Sulfide-Functionalized Metal–Organic Framework
January 18, 2019 - UMN only, Smith 101J
Tyler Josephson (Siepmann)
Monte Carlo simulations and machine learning for multicomponent adsorption: Loading of BTEX mixtures on a zeolite nanosheet
2018
December 7, 2018 - UMN only, Smith 117/119
Pragya Verma (Truhlar)
CO adsorption in metal-organic frameworks
November 30, 2018 - Webinar, Smith 117/119
Michael Ziebel (Long)
Electrochemical Behavior and Cathode Performance of Iron-Semiquinoid Frameworks
Subhadip Goswami (Hupp)
A porous, electrically conductive hexa-zirconium(IV) metal–organic framework
November 16, 2018 - UMN only, Smith 101J
Davide Presti (Gagliardi)
November 2, 2018 - UMN only, Smith 117/119
Roshan Patel (Siepmann)
Theoretical Insights into the Influence of Solvents on Glucose-to-Fructose Isomerization over Modified UiO-66(Zr)
October 26, 2018 - Webinar, Smith 117/119
Robert DeJaco (Siepmann)
Assessment of Options for Determining the Total Adsorption Uptake from Liquid Solution: Alkane-α,ω-Diols/(Water or Ethanol) onto Silicalite-1
Xin-Ping Wu (Truhlar)
Cerium Metal-Organic Frameworks for Photocatalysis
October 19, 2018 - UMN only, Walter Library 101
Koblar Alan Jackson (CTC Seminar)
Benchmarking progress toward self-interaction-free density functional theory with the FLO-SIC method
October 5, 2018 - UMN Only, Smith 117/119
Dhabih Chulhai (Goodpaster)
Machine learning for quantum electron correlation in a quantum embedding framework
Eugene Schneider (Goodpaster)
Determination of hydrogen evolution mechanisms in cobalt dithiolene metal organic frameworks usingDensity Functional Theory
September 21, 2018 - UMN only, Smith 101J
Saied Md Pratik (Cramer)
Electrochemical CO2 Reduction using Metal Organic Framework (MOF)
September 7, 2018 - UMN only, Smith 117/119
Hakan Demir (Gagliardi)
Insights Into Gas Storage and Separation in MOFs Using DFT and Molecular Simulations
August 17, 2018 - UMN only, Smith 117/119
Robert DeJaco (Siepmann)
Equilibrium Theory for Adsorption: Implications for Ranking Nanoporous Materials
August 3, 2018 - UMN only, Smith 117/119
Xin-Ping Wu (Truhlar)
Toward Visible Light Response: Overall Water Splitting Using Cerium Metal-Organic Framework Photocatalysts
July 27, 2018 - Webinar, Smith 117/119
Omar Farha
Exploiting pi-pi interactions to design efficient sorbent for atrazine removal from water
July 20, 2018 - UMN Only, Smith 117/119
Dhabih Chulhai (Goodpaster)
Machine learning and quantum embedding methods for high accuracy calculations
July 6, 2018 - UMN Only, Smith 117/119
WooSeok Jeong (Gagliardi)
Computational Prescreening of Metal-Catecholated Metal-Organic Frameworks for Air Separation
June 22, 2018 - Webinar, Smith 117/119
Debmalya Ray (Gagliardi)
A Porous, Electrically Conductive Hexa-Zirconium(IV) Metal-Organic Framework
Tyler Josephson (Siepmann)
June 15, 2018 - UMN Only, Smith 117/119
Andrew Sun (Siepmann)
Deep Neural Network Learning ofBinary Desorption Equilibria
June 8, 2018 - UMN Only, Smith 117/119
Hakan Demir (Cramer)
High-Throughput Screening of CoRE MOFs for Biogas Purification
May 25, 2018 - Webinar, Smith 117/119
Ben Bucior (Snurr)
Energy-Based Descriptors to Rapidly Predict HydrogenStorage in MOFs
Grit Kupgan (Colina)
May 18, 2018 - UMN Only, Smith 117/119
Joachim Sauer (CTC Seminar)
May 4, 2018 - UMN Only, Smith 117/119
Xin-Ping Wu (Truhlar)
Cerium-based metal-organic frameworks for photocatalysis
April 27, 2018 - Webinar, Smith 121
Tom Manz, New Mexico State University
Recent Developments in Computing the Properties of Atoms in Materials
April 20, 2018 - UMN Only, Smith 117/119
Piotr Piecuch (CTC Seminar)
April 6, 2018 - UMN Only, Smith 117/119
Daniel Graham (Goodpaster)
Analysis of the Huzinaga Level-shift Quantum Embedding Method