past meetings

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2021

August 27, 2021 - Webinar

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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

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

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

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 1, 2019 - UMN only, Smith 101J

Andrew Sun (Siepmann)

Fingerprinting the Hydrogen Storage of All-silica Zeolites for Fuel Cell Vehicles

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 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 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

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 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 15, 2018 - UMN Only, Smith 117/119

Andrew Sun (Siepmann)

Deep Neural Network Learning ofBinary Desorption Equilibria

May 4, 2018 - UMN Only, Smith 117/119

Xin-Ping Wu (Truhlar)

Cerium-based metal-organic frameworks for photocatalysis

April 6, 2018 - UMN Only, Smith 117/119

Daniel Graham (Goodpaster)

Analysis of the Huzinaga Level-shift Quantum Embedding Method