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The Journal of Chemical Physics|August 1, 2025
Modeling CO2 adsorption in flexible MOFs with open metal sites via fragment-based neural network potentialsOmer Tayfuroglu, Seda KeskinJournal of Chemical Information and Modeling|February 3, 2026
Transforming MOF Modeling with Machine-Learned Potentials: Progress and PerspectivesOmer Tayfuroglu, Seda KeskinLangmuir : the ACS Journal of Surfaces and Colloids|December 20, 2019
In Silico Investigation into H<sub>2</sub> Uptake in MOFs: Combined Text/Data Mining and Structural CalculationsOmer Tayfuroglu, Abdulkadir Kocak, Yunus ZorluJournal of Computational Chemistry|November 3, 2022
The performance of ANI-ML potentials for ligand-n(H<sub>2</sub> O) interaction energies and estimation of hydration free energies from end-point MD simulationsMütesir Temel, Omer Tayfuroglu, Abdulkadir KocakLangmuir : the ACS Journal of Surfaces and Colloids|March 14, 2025
Modeling Gas Adsorption and Mechanistic Insights into Flexibility in Isoreticular Metal-Organic Frameworks Using High-Dimensional Neural Network PotentialsOmer Tayfuroglu, Abdulkadir Kocak, Yunus ZorluPhysical Chemistry Chemical Physics : PCCP|May 5, 2022
A neural network potential for the IRMOF series and its application for thermal and mechanical behaviorsOmer Tayfuroglu, Abdulkadir Kocak, Yunus ZorluJournal of Chemical Information and Modeling|August 16, 2022
Accurate Binding Free Energy Method from End-State MD SimulationsEbru Akkus, Omer Tayfuroglu, Muslum Yildiz, et al.The Journal of Physical Chemistry. B|May 12, 2023
Revisiting MMPBSA by Adoption of MC-Based Surface Area/Volume, ANI-ML Potentials, and Two-Valued Interior Dielectric ConstantEbru Akkus, Omer Tayfuroglu, Muslum Yildiz, et al.Industrial & Engineering Chemistry Research|March 24, 2020
Unlocking the Effect of H<sub>2</sub>O on CO<sub>2</sub> Separation Performance of Promising MOFs Using Atomically Detailed SimulationsIlknur Erucar, Seda KeskinThe Journal of Physical Chemistry. C, Nanomaterials and Interfaces|June 24, 2022
Multi-Level Computational Screening of <i>in Silico</i> Designed MOFs for Efficient SO<sub>2</sub> CaptureHakan Demir, Seda KeskinPageof 11