Rappe, A.

Authored

(256e) Invited Talk: A Charge Transfer Framework That Describes Supramolecular Interactions Governing Structure and Properties of 2D Perovskites
2021 Annual Meeting (ISBN: 978-0-8169-1116-5)
(586b) Pt Single-Atom Formation and Nano-Clustering Triggered By Dynamic Surface Reconstructions of an Oxide Support
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(201d) First-Principles Study of Lithium-Air Batteries Based on Tri-Molybdenum Phosphide (Mo3P) Nanoparticles
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(530d) First-Principles Insight into Synthesis and Electrocatalytic Activity of Porphyrin-Based Covalent Organic Frameworks
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(187g) First Principles Insights into Electrochemical CO2 Reduction on Nickel Phosphide: Formate Leading to Selective Multi-Carbon Product Formation
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(3dj) Scratching the Surface: Simulating and Engineering the Interfaces of Materials for Sustainable Energy and Environmental Remediation
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(649g) Electrochemical Polymerization of Polyfunctional Macrocyclic Monomers: Bottom-up Synthesis of Porphyrinic Covalent Organic Frameworks
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(220i) Computational Design of Stable Hybrid Perovskite Systems: From Mixed Cations to Surface Passivation and Elastic Properties
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(16h) Transferable Bond Valence Interatomic Potentials for the Accurate and Reliable Nanoscale Simulation of Ferroelectric Solid Solutions
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(766h) Tuning HER on Nickel Phosphide Using Chemical Pressure: First Principles and Machine Learning
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(689e) Predicting the Surface Phase Diagram of Ag(111) Using Ab Initio Grand Canonical Monte Carlo
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(560gz) Surface Phase Diagrams of Strontium Titanium Oxide Using an Automated Ab-Initio Grand Canonical Monte Carlo Method
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(704b) Toward Better Solar Cells: First Principles Understanding of the Water Instability of Hybrid Perovskites
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(234a) Modeling Heterogeneous Electrocatalysis on Realistic Surfaces from First-Principles, Thermodynamics, and Machine Learning
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(193p) Experimental and Macroscopic-Level Mechanistic Modeling Study of Self-Initiated High-Temperature Polymerization of Ethyl Acrylate
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(36h) Experimental and Macroscopic Mechanistic Modeling Studies of the Methyl Acrylate Self-Initiation Reaction
2017 Annual Meeting (ISBN: 978-0-8169-1102-8)
(743f) Theoretical Evidence to Diradical Self-Initiation in Spontaneous Thermal Polymerization of Methyl Methacrylate
2010 Annual Meeting
(153e) Effect of Solvent On Polymer Chain Length and Chain-Transfer Reactions in Self-Initiated High-Temperature Polymerization of Methyl Acrylate
2010 Annual Meeting
(259a) Self-Initiation in High-Temperature Polymerization of Alkyl Acrylates - a Theoretical Study of the Mechanism
2007 Annual Meeting
(99a) Nanocrystal Doping Stabilizes the Perovskite Phase of Cesium Lead Iodide
2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)
(775c) Application of Bond-Valence Theory for Developing Efficient Interatomic Potential for Oxides
2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)
(300d) Computational Study of the Cyclohexanone-Based Initiation Mechanism In Thermal Polymerization of Methyl Acrylate and Methyl Methacrylate
2011 Annual Meeting
(56e) New Insights On Mechanisms of Backbiting and ?-Scission Reactions in Self-Initiated Polymerization of Methyl Acrylate
2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)
(279d) Understanding Backbiting and Beta-Scission Reactions in Self-Initiated Polymerization of Methyl Acrylate: A Theoretical Study
2012 AIChE Annual Meeting
(370e) Macroscopic Modeling of Spontaneous-Thermal Polymerization of n-Butyl Acrylate
2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)
(300e) Chain Transfer to Polymer Reactions In Thermal Polymerization of Methyl Acrylate: Computational Study
2011 Annual Meeting
(56f) A Theoretical Study of Mechanisms of Alkyl Acrylate Polymer Chain Transfer to Several Solvents
2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)
(749c) Computational Study of Chain Transfer to Monomer Reactions In Thermal Polymerization of Methyl Acrylate
2011 Annual Meeting
(214ai) Hydrogen-Bonding-Suppressed Backbiting Reactions in Radical Polymerization of Acrylates: A Computational Study of Solvent Effects
2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)

Related Proceedings

2007 Annual Meeting2010 Annual Meeting2011 Annual Meeting2012 AIChE Annual Meeting2013 AIChE Annual Meeting2016 AIChE Annual Meeting2017 Annual Meeting2018 AIChE Annual Meeting2019 AIChE Annual Meeting2020 Virtual AIChE Annual Meeting2021 Annual Meeting