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Publications
Proceedings
2021 Annual Meeting
Computational Molecular Science and Engineering Forum
CoMSEF Poster Session
2021 Annual Meeting
Session: CoMSEF Poster Session
Chair
Mittal, J.
Co-Chair
Sprenger, K.
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.