Richard H. West

(304c) Incorporation of Linear Scaling Relations into Automatic Mechanism Generation for Heterogeneous Catalysis

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

(571c) Automated Transition State Theory Calculation of Hydrogen Abstraction from Novel Biofuels

C Franklin Goldsmith

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

(192bi) Addressing Discrepancies in Hydrogen Abstraction By Ooh Radical Via Automatic Transition State Theory Calculations

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

(27b) Automatic Transition State Searches for On-The-Fly Kinetic Calculations

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

Pierre L. Bhoorasingh

(16d) Automatic Mechanism Generation for Liquid-Phase Reaction Kinetics

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

Belinda Slakman

(583w) Using Reaction Mechanism Generator (RMG) to Build Detailed Kinetic Model of Biofuels

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

Fariba Seyedzadeh Khanshan

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

(73a) Assessing Discrepancies in Kinetic Parameters and Improving Combustion Models through Metaheuristic Optimization

(449j) Transition State Geometry Prediction Using Neural Embeddings of Transition State Graphs

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

(234g) Mapping the Degree of Rate Control Using Automated Construction of Microkinetic Models with Rmg-Cat

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

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

(37e) Predicting the Combustion Properties of Hydrofluorocarbon (HFC) Refrigerants Using the Automated Reaction Mechanism Generator (RMG)

David Farina

(560di) Catalytic Ethylene Dimerization to 1-Butene Using Automated Construction of Microkinetic Models with Rmg-Cat

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

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

(37g) Message Passing Attention Networks for Reaction Rate Estimation

(166a) Understanding Formation of Nitrogen Heterocycles during Catalytic Hydrothermal Liquefaction

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

Michael T. Timko

(443a) An Automated Job Management Framework for High Fidelity Quantum Chemistry Calculations

Rasha Atwi

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

David Farina

(38e) Recent Advances in Automated Transition State Theory Calculations: A Case Study Using Butanol

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

Carl Underkoffler

(60a) Autonomous Systems for Experimental and Data-Driven Modeling of Combustion Kinetics

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