346 Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)

Wednesday, November 18, 2020: 8:00 AM - 9:00 AM
Computational Molecular Science and Engineering Forum (21) (Poster Gallery)

Description:
CoMSEF Poster session

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Poster Sessions (POSTERSESSIONS)
Chair:
Sapna Sarupria Email: ssarupr@g.clemson.edu
Co-Chair:
Yamil Colon Email: ycolon@nd.edu


(346a) Computational Study of Ground State Organic Chemistry Reactions in the Presence of Toxic and Non-Toxic Solvents
Nida Janulaitis and Stephanie Valleau


(346b) Transition-Metal Solvated-Electron Precursors- a Study of the Electronic Structure and Periodic Trends of Early Transition-Metal Ammonia Complexes
Benjamin Jackson, Emily Claveau and Evangelos Miliordos


(346c) Exploring Metal-Support Interactions in Catalysis with Statistical Learning
Chun-Yen Liu, Shijia Zhang, Daniel Martinez, Meng Li and Thomas P. Senftle


(346d) Optical and Electronic Properties of Defective Copper Selenide Predicted from Density Functional Theory
Jonathan Ruffley, Jonathan Klan, Daniel Harper and J. Karl Johnson


(346e) Influence of Oxygen Coverage on the Dominant Routes Towards Furanic Oxidation
Naveen Agrawal, Lesli Mark, Alex Roman, Adam Holewinski, J. Will Medlin and Michael Janik


(346f) Oxide-Generation Reactions in Lithium-Ion Batteries: A Reaction Coordinate Analysis
Luke D. Gibson and Jim Pfaendtner


(346g) Understanding the Role of Alkali Metals to Promote Pure Nickel and Bimetallic Nickel-Copper Catalysts for Dry Reforming of Methane
Murtaza Ali Khan, Sun Hee Yoon, Minhaj M. Ghouri and Nimir Elbashir


(346h) Nitrogen Electroreduction: Elementary Kinetic Analysis and Surface Functionalization for Improved Catalysis
Sharad Maheshwari, Yawei Li, Gholamreza Rostamikia and Michael Janik


(346i) Predicting an Optimal Oxide/Metal Interface Catalyst for Hydrodeoxygenation Chemistry of Biomass Derivatives
Shyam Deo, J. Will Medlin, Eranda Nikolla and Michael Janik


(346j) DFT Insights into Propane Dehydrogenation Mechanisms over Iron Carbide
Peng Wang and Thomas P. Senftle


(346k) Leveraging Quantum-Chemical Screening Methods to Guide the Discovery of Promising Metal−Organic Frameworks
Andrew S. Rosen, M. Rasel Mian, Timur Islamoglu, Shaelyn Iyer, Haoyuan Chen, Omar K. Farha, Justin Notestein and Randall Q. Snurr


(346l) Theoretical Studies on Ag-Based Homolytic Bond Dissociation Energies
Lei Wu, Shiya Tang and Shaodong Zhou


(346m) Navigating Combinatorial Challenges in High-Throughput Transition Metal Complex Discovery
Naveen Arunachalam, Aditya Nandy, Chenru Duan, Michael Taylor, Daniel Harper and Heather J. Kulik


(346n) High-Throughput XAFS for Machine-Learning Accelerated Discovery of ALD Ternary Oxides
Devan Solanki, Xiaohui Qu, Deyu Lu and Shu Hu


(346o) Microscopic and Machine Learning Modeling of Film Growth in Plasma Enhanced Atomic Layer Deposition
Yangyao Ding, Yichi Zhang and Panagiotis D. Christofides


(346q) Discovery of Self-Assembling π-Conjugated Peptides By Active Learning-Directed Coarse-Grained Molecular Simulation
Kirill Shmilovich, Rachael A. Mansbach, Hythem Sidky, Olivia E. Dunne, Sayak S. Panda, John D. Tovar and Andrew Ferguson


(346r) Discovery of Chemical Descriptors/Features in Predicting Protein-Ligand Binding Properties Using 3D Convolutional Neural Network
Chowdhury Ashraf, David Beck and Jim Pfaendtner


(346s) Hierarchical Assembly of Peptoids into Complex Nanostructures
Sarah Alamdari and Jim Pfaendtner


(346t) Simulation-Guided Tuning of Sequenced Peptoids Towards Achieving Shape-Controlled Au Nanocrystal Growth
Xin Qi and Jim Pfaendtner


(346w) Generating Potential Energy Landscapes for Membrane Proteins Using High-Throughput Simulations
Nandhini Rajagopal and Shikha Nangia


(346y) Introduction of Alchemical Variables in Metadynamics to Enhance Configurational Sampling
Wei-Tse Hsu, Pascal Merz, Giovanni Bussi and Michael R. Shirts


(346z) Advancing Rational Design of Peptide Self-Assembly at Surfaces
Siva Dasetty and Sapna Sarupria


(346aa) Transition Path Sampling Simulations of Base Flipping in RNA
Lev Levintov and Harish Vashisth


(346ab) Mechanism of Inorganic Phosphate Release from Actin Subunits
Sriramvignesh Mani, Harshwardhan H. Katkar and Gregory A. Voth


(346ac) Machine Learning and Computational Simulation Aided Design of Antibacterial Oligothioetheramides
Divya Sharma and Paulette Clancy


(346ad) Monomer-Based Kinetic Monte Carlo Simulation for Multifunctional Polymerization
Rebecca Harmon, Piet Iedema and Linda Broadbelt


(346ae) Utilization of Molecular Dynamics to Predict Glass Transition Temperatures of Imidazolium-Based Ionic Liquids and Their Mixtures
Marisa E. Gliege, Yifei Xu, Wendy J. Lin, Vincent Davis and Lenore L. Dai


(346af) Machine Learning the Fundamental Tradeoffs between Conductivity and Voltage Stability in Solid State Electrolytes
Karun K. Rao, Michael Nikolaou, Yan Yao and Lars C. Grabow


(346ag) Computational Modeling to Understand the Spatiotemporal Cholinergic Modulation of Hippocampal Synaptic Plasticity
Andrew Branen and Gautam Kumar


(346ah) Towards Predicting Kinetics in Systems of Coupled Reactions with Deep Neural Networks
Evan Komp and Stephanie Valleau


(346aj) Polyatomic Ion Intercalation into Thiophene-Based Oligomers: Thermodynamics and Impacts on Inter-Chain Charge Transfer
Jesse Prelesnik, David S. Ginger Jr., Christopher J. Mundy and Jim Pfaendtner


(346ak) General-Purpose Coarse-Grained Toughened Thermoset Model for Aerospace Composites: Workflows, Parameterization, and Validation
Michael Henry, Stephen Thomas, Jared Bates, Brittan Farmer, Carla Reynolds, Alexis Lanier, Jeffrey Wiggins and Eric Jankowski


(346al) Molecular Weight Transferable Electronic Structure Prediction for Coarse-Grained Polymers
Nicholas Jackson and Juan J. DePablo


(346am) Development of Coarse-Grained Models to Capture Specific and Directional Interactions in Macromolecular Materials
Arjita Kulshreshtha and Arthi Jayaraman


(346an) Multiscale Computational Study of Continuous Manufacturing of Polymeric Micelle Based Nanocarriers
Tibo Duran, Antonio Costa, Xiaoming Xu, Diane Burgess and Bodhisattwa Chaudhuri


(346ao) Full-Atomistic Entangled Polymer Structure Generation Using Reverse-Mapping from Breads-Spring Models.
Hiroya Nitta and Taku Ozawa


(346ap) All-Atom Molecular Dynamics Study for O2 Permeation in a Nafion Polyelectrolyte Membrane
Nicholas Tiwari, Sudheesh Kumar Ethirajan and Zachary Ulissi


(346aq) Topological Data Analysis: Applications to Soft Matter and Molecular Simulations
Alexander Smith, Alex K. Chew, Reid C. Van Lehn, Nicholas L. Abbott and Victor M. Zavala


(346ar) Evaluating the Adsorption Landscape for Polymers of Intrinsic Microporosity
Dylan Anstine, Dai Tang, David S. Sholl and Coray M. Colina


(346as) Simulation Workflows for Studying Adsorption and Transport at Patterned M1 Catalyst Surfaces
Chris D. Jones, Bryton H. Anderson, Jenny Fothergill and Eric Jankowski


(346at) Combining Neural Network Adsorption Predictions with Free Energy Calculations: A New Framework for Computational MOF Discovery for Chemical Separations
Ryther Anderson and Diego Gomez Gualdron


(346au) Machine Learning Using the Guest/Host Energy Histogram to Predict the Adsorption of Chain Molecules
Zhao Li, Benjamin Bucior and Randall Q. Snurr


(346av) Comparing the Performances of an Ionic Liquid-Based Absorption Cycle and an Organic Rankine Cycle for Power Generation from Low-Grade Waste Heat
Jiaming Xu and Francisco R. Hung


(346aw) GPU Optimized Monte Carlo Version 2.50
Younes Nejahi, Mohammad Soroush Barhaghi, Gregory Schwing, Loren Schwiebert and Jeffrey J. Potoff


(346ax) Open Force Field Initiative: New Strategies for Parameterizing Non-Bonded Interactions
Simon Boothroyd, Owen Madin and Michael R. Shirts


(346ay) How Can Machine Learning Accelerate the Sampling and Interpretation of Molecular Dynamics Simulations?
Jiangyan Feng, Balaji Selvam and Diwakar Shukla


(346az) Utilizing Parallel Biasing Methods to Understand Host-Guest Systems
Anne Leonhard and Jonathan K. Whitmer


(346ba) Virial Coefficients As a Route from Molecular Models to Accurate Thermodynamic Models
Navneeth Gokul, Andrew J. Schultz and David A. Kofke


(346bb) Bayesian Model Selection for Non-Covalent Interactions
Owen Madin, Richard A. Messerly, Simon Boothroyd and Michael R. Shirts


(346bc) Parallel Prefetching in Canonical and Grand Canonical Ensemble Monte Carlo Simulations
Harold W. Hatch


(346bd) Development of a Novel Method for Upscaling Molecular Dynamics to Coarse-Grained Models
Josh McConnell, Qi Rao, Jiaoyan Li, Yidong Xia and James C. Sutherland


(346be) CG Pyrosetta: A Coarse-Grained Configurational Search Tool for General Heteropolymers
Theodore Fobe and Michael R. Shirts


(346bf) Combining Strategic Training Data Selection and Feature Engineering to Reach Accurate and Efficient Molecular Property Prediction
Bowen Li and Srinivas Rangarajan


(346bg) Gmso: A Flexible, Python-Based Representation of Chemical Topologies for Molecular Simulation
Co D. Quach, Matthew W. Thompson, Umesh Timalsina, Justin B. Gilmer, Ray Matsumoto, Parashara Shamaprasad, Arjun Bansal, Chris Iacovella, Clare McCabe and Peter T. Cummings


(346bh) Exact Sampling of Stochastic Process from Brownian Bridge
Shiyan Wang, Doraiswami Ramkrishna and Vivek Narsimhan


(346bi) Data and Information Management for Pharma 4.0
Alex Ruggles


(346bk) Differential Gene Set Enrichment Analysis: A Statistical Approach to Quantify the Relative Enrichment of Two Gene Sets
James Joly, William E. Lowry and Nicholas A. Graham


(346bl) Understanding the Chemical Machine Learning Design Space Using a Property Graph Database
Adam Luxon, Quang Le, James K. Ferri and Tyler McQuade


(346bm) Prediction of Solvation Free Energies Using PC-SAFT Classical Density Functional Theory
Johannes Eller and Joachim Gross


(346bo) Prediction of Structure and Charge Transport in Itic-Derived Electron Acceptors for Plastic Solar Cells
Mia Klopfenstein, Martin Cecily, Nathanael Schwindt, Evan Miller, Matthew Jones and Eric Jankowski


(346bp) Molecular Simulation Studies of Solvent-in-Salt Electrolytes for Energy Storage Applications
Ray Matsumoto, Matt Thompson, Ivan Popov, Robert Sacci, Nicolette Sanders, Naresh C. Osti, Takeshi Kobayashi, Eugene Mamontov, Marek Pruski, Alexei Sokolov and Peter T. Cummings


(346bq) Brownian Dynamics Simulations of Colloidal Sheets in Shear Flow
Kevin S. Silmore, Michael Strano and James Swan


(346br) Investigating the Correlated Dynamics of Aqueous Solutions through Van Hove Functions: Insights from Molecular Simulation
Ray Matsumoto, Matt Thompson, Van Quan Vuong, Weiwei Zhang, Stephan Irle, Adri van Duin, Paul R.C. Kent and Peter T. Cummings


(346bs) Structure/Dynamics of Electrolyte at Various Graphitic Electrode Interfaces
Sabiha Rustam and Jim Pfaendtner


(346bt) Utilizing Molecular Dynamics Simulations to Predict the Modulation of Interfacial Hydrophobicity By Chemical and Physical Properties
Bradley C. Dallin and Reid C. Van Lehn


(346bu) Understanding the Homogeneous Ice Nucleation Process for Different Ice Polymorphs
Solene Bechelli, Karnesh Jain and Jerome Delhommelle
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