2021 Annual Meeting

Session: CoMSEF Poster Session

Chair

Co-Chair

Presentations

03:30 PM

(342m) DFT Study on Ag Loaded 2H-MoS2 for Mechanism of Improved Photocatalytic Reduction of CO2
Yin, X., Xin, F.
(342n) Solidification Model for Silicon Crystal-Melt Interface in the Horizontal Ribbon Growth Process: A Molecular Dynamics Study
Fabiyi, V., Paek, E.
(342p) First-Principles Study of the Role of Carbon Host in the Sodiation of Selenium
Park, S., Paek, E.
(342q) Optimization of High-Throughput Photocatalyzed Bimetallic Nanoparticles Using Online Active Learning
Broderick, K., Ulissi, Z., Lopato, E., Bernhard, S.
(342bd) Clean, High Quality Low Emission Transportation Fuels with Fischer-Tropsch Synthesis: A Mesoscale Study of Transport Processes in Confined Systems
Papavasileiou, K. D., Peristeras, L. D., Bick, A., Economou, I.
(342bk) Deep Learning Molecular Force Field for Gaseous Adsorption in Metal-Organic Frameworks with Open-Metal Sites
Lin, L. C., Howe, J., Pandey, I., Yang, C. T., Chen, C. C., Datar, A.
(342aq) Estimation of the Binary Interaction Parameters of the Anrtl Model Using Molecular Simulations
Chen, C. C., Shukre, R., Khare, R.
(342r) Structure-Property Relationships of Thiolate-Protected Metal Nanoclusters
Cowan, M., Mpourmpakis, G.
(342ar) DFT-Based Solvent Screening for Temperature Swing Solvent Extraction of High Salinity Brines
Liu, X., Barbosa, G., Weinman, S., Bara, J., Turner, C. H.
(342bc) Molecular Dynamic Investigations of E. coli and V. Cholerae Fadl Homologs
Turgeson, A., Harris, B., Giles, D.
(342s) Gaining Mechanistic Insights into the Influence of O-Linked Glycosylation on Insulin Properties with Molecular Dynamics
Hsu, W. T., Ramirez, D., Tan, Z., Sammakia, T., Shirts, M.
(342as) Theory and Simulation Studies of Structure and Thermodynamics in Polymer Blends and Polymer Nanocomposites with Directional Interactions
Kulshreshtha, A., Jayaraman, A.
(342f) Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy
Walker, P., Chung, Y., Vermeire, F., Green, W., Wu, H., Abraham, M.
(342t) Si and C Models as the Basis for Regression-Driven Development of the Interface Force Field
Odak, K., Heinz, H., Weimer, A., Nguyen, J.
(342u) Altered Protein Dynamics Delineates the Oncogenic Potential of Various Kinase Mutations
Patil, K., Shvartsman, S. Y., Radhakrishnan, R.
(342an) Electronic Structure Modeling of Electric Field Driven Catalysis and Electrocatalytic Kinetics
Janik, M. J., Agrawal, N.
(342bi) Relative Resolution: Implementation in Lammps of the Coulomb Potential
Chaimovich, A.
(342aw) Multimodal Integrated Modelling for COVID-19 Health Risk Management
Sarigiannis, D., Petridis, I., Karakoltzidis, A., Karakitsios, S.
(342bh) Molecular Simulation Study of Deep Eutectic Solvent-Water Liquid-Liquid Interfaces
Abbas, U., Shao, Q.
(342bg) Development of Accurate Coarse-Grained Models of Polar Organic Solvents
Joshi, S., Deshmukh, S.
(342ad) Computational Studies of the Phase Transitions and Self-Assembly of Thermoresponsive Peptide-Based Biomaterials
Taylor, P., Kloxin, A., Jayaraman, A.
(342v) Toward Data-Driven Approaches to Inverse Design: Fast and Accurate Evaluation of Gas Adsorption and Diffusivity in Nanoporous Materials
Zhou, M., Wu, J.
(342ae) Accelerating on-the-Fly Active Learning of Catalyst Simulations Using Large Scale Pretrained Models
Musielewicz, J., Shuaibi, M., Ulissi, Z.
(342h) Excluded Volume Monte Carlo Simulations for Anisotropic Fluid Structure Predictions
Rahman, R., Hoepfner, M. P.
(342af) Computational Analysis of Confined Deep Eutectic Solvents and Ionic Liquids for Separations of Carbon Dioxide from Methane
Xu, J., Hung, F.
(342w) The Molecular Simulation Design Framework (MoSDeF): New Features to Improve User Experience and Support Reproducible Molecular Simulations
Craven, N. C., Gilmer, J., Quach, C., Timalsina, U., Matsumoto, R., Shamaprasad, P., Bansal, A., Iacovella, C., McCabe, C., Cummings, P.
(342av) Molecular Dynamic Investigations of Thermodynamic and Transport Properties of Trinidad and Tobago Asphaltenic Heavy Oils
Addo-Yobo, F., Lutchman, A.
(342x) Managing a High-Throughput Screening Workflow with Open-Source Software: A Study of Tribological Properties of Thin Films
Quach, C. D., Gilmer, J., Iacovella, C., Cummings, P., McCabe, C.
(342ag) Molecular Dynamics Simulations of the Inhibition of HIV and Host Cell Machinery By Antiretroviral Drugs
Fuchs, D., Sprenger, K.
(342bf) Ensemble Dependence of Mechanical Relaxations and Their Underlying Correlation Functions
Hyde, M., Greenfield, M., Joodaki, F.
(342aj) Predicting Rate Constants for Catalyzed Reactions with Machine Learning
Valleau, S., Pelkie, B.
(342az) Chain Topology Structure Simulation of Linear Low-Density Polyethylene Based on Graph Theory and Monte Carlo Algorithm
Wang, J.
(342aa) Mathematical Modeling of the Observed Neutralization Threshold of Antibodies Against Sars-Cov-2
Rhodes, E., Sprenger, K., Whitehead, T.
(342ak) Predicting Uncertainty in Supervised Machine Learning Predictions of Chemical Kinetics
Komp, E., Valleau, S.
(342al) Transforming Automated Quantum Chemistry Calculation Workflows with Machine Learning: Towards Faster and More Accurate Chemical Discovery
Duan, C., Kulik, H.
(342am) Improving Feature Selection Methods for Heterogeneous Catalysis
Liu, C. Y., Ye, S., Li, M., Senftle, T.
(342ay) Is Curvature Better? Examining the Structure of Nanoparticles Containing Curved Carbons
Martin, J. W., Bowal, K., Kraft, M.
(342ax) Epidemic Models with ‘Time Since Infection’: Efficient and Flexible Modeling Tools
Peterson, J., Adhikari, R.
(342g) Inverse Design of Molecular Probes to Bind with Water Contaminants
Dasetty, S., Wang, Y., Rowan, S. J., Lee, S. S., Darling, S. B., Benmore, C. J., Willet, R., Jonas, E., Chen, J., Ferguson, A.
(342i) Machine Learning of Retrosynthetic Disconnections and Reaction Outcomes: Influence of Reaction Template Characteristics
Aude, A., Heid, E., Green, W.
(342k) Mechanistic Insights into HIV Common Escape Pathways from Broadly Neutralizing Antibodies Via Molecular Dynamics Simulations
Faris, J., Sprenger, K., Lin, A., Balazs, A.
(342l) Workflow Development for First-Principles Molecular Simulations in CP2K
Singh, R., Bunner, C., Josephson, T., Matsumoto, R., Cummings, P., Siepmann, J.