Karl Johnson

(208f) Characterization of Alkali Metal Doped Carbon Nanotubes

Anant Kulkarni

David S. Sholl

2008 Annual Meeting

(490h) Molecular Simulation of CO2 and CO2/CH4 Mixture Adsorption and Diffusion In Metal-Organic Frameworks

Li Xiao

Michael Buettner

2008 Annual Meeting

2008 Annual Meeting

(63g) Characterization of the Adsorption of CO2 In Metal-Organic Framework and Zeolitic-Imidazolate Framework Materials by Density Functional Theory Calculations

Rees B. Rankin

(194c) Molecular Modeling of CO2 Adsorption and Transport in Nanoporous Materials

2008 Annual Meeting

2009 Annual Meeting

(506b) Prediction of CO2 Solubility in Oligomers

(456d) Study of Cobalt Surface and Crystal Defect Behavior Using a Reactive Force Field (ReaxFF)

Hong-bin Xie

2009 Annual Meeting

Matthew R. LaBrosse

(112d) CH3Cl Dissociation On Li-Doped Single Walled Carbon Nanotubes

Adri C.T. van Duin

2009 Annual Meeting

2009 Annual Meeting

(353e) Reaction Equilibrium of Carbonation of Transition Metal Oxides and Hydroxides: a Practical Method to Screen Possible Reactions for CO2 Capture

Bo Zhang

(554b) A Mechanistic Study of the Monoethanolamine+CO2 Reaction in Aqueous Solution: Is the Zwitterion a Necessary Intermediate?

2009 Annual Meeting

Hong-bin Xie

(604e) Gate Functionalized CNT Membranes for Desalination

2009 Annual Meeting

Chandrashekar Shankar

Prashant Kumar

(594f) First Principles Study of Dehydrogenation Reaction Intermediates of Complex Metal Borbohydrides

2009 Annual Meeting

2009 Annual Meeting

(336o) Examining Point Defects and the Diffusivity of Ar and Ne through Single Walled Carbon Nanotubes

Prashant Kumar

(528b) Proton Transport Across a Hydroxyl Functionalized Graphene Membrane

2009 Annual Meeting

(134g) First Principles and Classical Simulations of Ionic Liquids for Carbon Dioxide Capture

2011 Annual Meeting

(576d) Novel Porous Carbon Nanotube Membranes for Separation of CH4/CO2 and CH4/H2 Mixtures

Adri C.T. van Duin

2011 Annual Meeting

2011 Annual Meeting

(392d) Adsorption of CO2 In a Spin-Crossover Metal Coordination Polymer

Jinchen Liu

Jeffery Culp

(146d) Noble Gases On Metal Surfaces: New Insights On Adsorption Site Preference

2011 Annual Meeting

(559a) Theoretical Investigation of Triazole-Based MOF and Porphyrinic MOF: A Comprehensive Study

2011 Annual Meeting

2011 Annual Meeting

(768g) Design of Functionalized Metal Organic Frameworks for CO2 Hydrogenation:the Effects of MOF Topology and Functional Group

2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)

(213b) Dynamics of Anhydrous Proton Transport on the Surface of Functionalized Graphene

2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)

(389e) Screening of Polymeric Materials for Tritiated Water Separation By Molecular Simulations

(111c) Using Thermodynamic Properties from First-Principles Calculations to Accelerate the Search for Metal Hydride-Based Hydrogen Storage Materials

2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)

2008 Spring Meeting & 4th Global Congress on Process Safety

(80g) Modeling CO2 Capture Using Ab Initio and Statistical Mechanical Methods

2009 Spring Meeting & 5th Global Congress on Process Safety

(21e) Noble Gas Adsorption On Carbon Nanotubes and Metal Surfaces (Pd, Pt, Cu): A Van Der Waals Density Functional Study

De-Li Chen

Wissam A. Al-Saidi

(70e) Heat of Reaction Calculation for Substituted MEA Reaction with CO2

2010 Annual Meeting

Hong-bin Xie

(581b) Modeling Adsorption and Transport in Nanotubes with Realistic Defects and Entrance Functional Groups

2010 Annual Meeting

Prashant Kumar

Chandrashekar Shankar

(220c) Hydroxylated Graphane : An Anhydrous Proton Exchange Membrane

2010 Annual Meeting

(757d) Design of Stratified Hybrid Metal Organic Frameworks for Chemical Detection and Destruction

2017 Annual Meeting (ISBN: 978-0-8169-1102-8)

2017 Annual Meeting (ISBN: 978-0-8169-1102-8)

(237f) The Mechanism of Isobutylene Polymerization: New Insight into Proton-Catalyzed Polymerizations

2017 Annual Meeting (ISBN: 978-0-8169-1102-8)

(84e) Interfacial Transport of Protons on a 2-Dimensional Functionalized Graphane Surface

2017 Annual Meeting (ISBN: 978-0-8169-1102-8)

(662b) Experimental and Theoretical Comparison of Gas Desorption Energies On Metallic and Semiconducting Single Walled Carbon Nanotubes

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

(675e) First Principles Thermodynamics of Amorphous Silica

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

(720f) Simulations and Experiments of Carbon Nanotube-Polyamide Nanocomposite Membranes for Water Desalination

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

(739i) Functionalized Carbon Nanotube Nanocomposite Membranes for Water Desalination: Experimental Study

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

(283c) A Computational Study of the NaBH4 Hydrolysis Reaction for Hydrogen Production

Ping Li

Graeme Henkelman

(311e) Modeling Chemical and Physical Interactions in CO2/Ionic Liquids With the Reaxff Force Field

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

Bo Zhang

Adri C.T. van Duin

(541a) Facile Anhydrous Proton Transport On Hydroxyl Functionalized Graphene

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

(28b) Design of 2-D Novel Materials for Anhydrous Proton Transport

Wissam A. Saidi

2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

(293h) Design, Synthesis, and Characterization of Functionalized MOFs for Chemical Warfare Agent Capture

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

(448d) Catalytic Hydrogenation of Carbon Monoxide to Formaldehyde in Functionalized Metal Organic Frameworks: An Investigation of Pathway and Uncertainty

Lin Li

(189ac) Importance of Molecular Conformations on Dipole Moment and Thermophysical Properties Estimation

Sen Zhang

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

(67f) Morphology of Sodium Carbonate and Its CO2 Adsorption Performance: A First-Principles Investigation

Tianyi Cai

(544hm) Catalytic Hydrogenation of Carbon Monoxide to Formaldehyde in Functionalized Metal Organic Frameworks: An Investigation of Pathway

Xiaoping Chen

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)

(30d) Design of Stratified Metal Organic Frameworks for Chemical Warfare Agent Concentration and Destruction

2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)

(264f) Electronic Structure of Cu2-Xse Nanoparticles for Plasmonic Catalysis: A Density Functional Theory Study

2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)

(592a) Nuclear Quantum Effects on Adsorption in Nanoporous Structures

(183h) Modeling the Reactivity of Open Metal Sites in Metal Organic Frameworks for Olefin Paraffin Separation

2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)

2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)

(183h) Modeling the Reactivity of Open Metal Sites in Metal Organic Frameworks for Olefin Paraffin Separation

2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)

(560fy) Impact of Defects on the Decomposition of Chemical Warfare Agent Simulants in Zr-Based Metal Organic Frameworks

Minh Nguyen Vo

Jonathan Ruffley

(16f) Towards a Deep Learning Potential for Anhydrous Proton Transport.

2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)

(199g) Modeling of Adsorption in Pristine and Defective Metal Organic Framework Materials

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

Xin Wei

Christopher E. Wilmer

Priyanka Bholanath Shukla

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

(346d) Optical and Electronic Properties of Defective Copper Selenide Predicted from Density Functional Theory

2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)

(186g) A Deep Learning Potential to Study Large-Scale Anhydrous Proton Transport Systems

2021 Annual Meeting (ISBN: 978-0-8169-1116-5)

(360x) Studying Anhydrous Proton Transport on Graphene-Based Materials Using Deep Learning Methods

2022 Annual Meeting (ISBN: 978-0-8169-1118-9)

(572d) A Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in Uio-66

2022 Annual Meeting (ISBN: 978-0-8169-1118-9)

(645i) Modeling of Adsorption and Diffusion of Chemical Agents and Simulants in UiO-66

Christopher E. Wilmer

(197q) Using Deep Learning Potentials and Graph Lattice Models to Engineer Optimal Proton Conducting Membranes for Fuel Cells

2022 Annual Meeting (ISBN: 978-0-8169-1118-9)

Leonardo Bernasconi

(2gh) Exploring the Frontiers of Molecular Diffusion through Machine Learning-Based Forcefields and Electron Density Predictors

2023 AIChE Annual Meeting (ISBN: 978-0-8169-1120-2)

(87i) In silico Demonstration of Fast Anhydrous Proton Conduction on Graphanol

2023 AIChE Annual Meeting (ISBN: 978-0-8169-1120-2)

Leonardo Bernasconi

(599e) Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in Uio-66

2023 AIChE Annual Meeting (ISBN: 978-0-8169-1120-2)

2023 AIChE Annual Meeting (ISBN: 978-0-8169-1120-2)

(197x) How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?

Priyanka Bholanath Shukla

2023 AIChE Annual Meeting (ISBN: 978-0-8169-1120-2)

(599h) Impact of Loading-Dependent Intrinsic Framework Flexibility on Adsorption in Uio-66

Priyanka Bholanath Shukla

(569i) Diffusion and Adsorption of Polar Molecules in Defective Uio-66

2023 AIChE Annual Meeting (ISBN: 978-0-8169-1120-2)

Christopher E. Wilmer