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Di-Fan Zhang · SciRah

Researcher profile · Semantic Scholar

Di-Fan Zhang

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Di-Fan Zhang — researcher profile on SciRah

h-index: 15
Works: 56
Citations: 1,020

Most-cited papers

Multiscale computational understanding and growth of 2D materials: a review
K. Momeni, Yanzhou Ji, Yuan-Xi Wang, Shiddartha Paul +10 more
2020npj Computational Materials167 citations Open access
Semantic Scholar
Computational Study of Low Interlayer Friction in Tin+1Cn (n = 1, 2, and 3) MXene.
Di-Fan Zhang, M. Ashton, A. Ostadhossein, A. V. van Duin +2 more
2017ACS Applied Materials and Interfaces116 citations Open access
Semantic Scholar
Hydrogen Bonding Enhances the Electrochemical Hydrogenation of Benzaldehyde in the Aqueous Phase
Udishnu Sanyal, S. F. Yuk, Katherine Koh, Mal-Soon Lee +12 more
2020Angewandte Chemie82 citations Open access
Semantic Scholar
Toward Self-Healing Concrete Infrastructure: Review of Experiments and Simulations across Scales.
Manh-Thuong Nguyen, Carlos A. Fernandez, M. Haider, Kung-Hui Chu +5 more
2023Chemical Reviews72 citations
Semantic Scholar
Dynamic Copper Site Redispersion through Atom Trapping in Zeolite Defects.
S. Purdy, Greg Collinge, Junyan Zhang, Shivangi N. Borate +15 more
2024Journal of the American Chemical Society67 citations
Semantic Scholar
Graphene-Titanium Interfaces from Molecular Dynamics Simulations.
A. F. Fonseca, T. Liang, Di-Fan Zhang, Kamal Choudhary +2 more
2017ACS Applied Materials and Interfaces48 citations
Semantic Scholar
Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis
GiovanniMaria Piccini, Mal-Soon Lee, S. F. Yuk, Di-Fan Zhang +5 more
2021Catalysis science & technology46 citations Open access
Semantic Scholar
Tetrameric self-assembling of water-lean solvents enables carbamate anhydride-based CO2 capture chemistry
J. Leclaire, D. Heldebrant, Katarzyna Grubel, Jean Septavaux +11 more
2024Nature Chemistry38 citations Open access
Semantic Scholar
Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks
Di-Fan Zhang, X. Jing, D. Sholl, S. Sinnott
2018Journal of Physical Chemistry C36 citations Open access
Semantic Scholar
Solvent Screening for Separation Processes Using Machine Learning and High-Throughput Technologies
Justin P. Edaugal, Di-Fan Zhang, Dupeng Liu, V. Glezakou +1 more
2025Chem & bio engineering34 citations Open access
Semantic Scholar
Probing the accuracy of reactive and non-reactive force fields to describe physical and chemical properties of graphene-oxide
A. F. Fonseca, T. Liang, Di-Fan Zhang, Kamal Choudhary +1 more
201634 citations Open access
Semantic Scholar
Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations
T. Liang, M. Ashton, Kamal Choudhary, Di-Fan Zhang +5 more
201634 citations Open access
Semantic Scholar
Tuning the Charge and Hydrophobicity of Graphene Oxide Membranes by Functionalization with Ionic Liquids at Epoxide Sites.
Shuai Tan, Di-Fan Zhang, Manh-Thuong Nguyen, V. Shutthanandan +5 more
2022ACS Applied Materials and Interfaces29 citations
Semantic Scholar
MOLECULAR-LEVEL OVERHAULING GAP-1/TEG POST-COMBUSTION CO2 CAPTURE SOLVENTS.
David C. Cantu, D. Malhotra, Manh-Thuong Nguyen, Phillip K. Koech +7 more
2020ChemSusChem26 citations
Semantic Scholar
Distinct ion transport behavior between graphene oxide and UV-irradiated reduced graphene oxide membranes
Yi-Ming Yin, Shuai Tan, Di-Fan Zhang, Richard C. Shiery +4 more
2024Chemical Engineering Journal24 citations Open access
Semantic Scholar
Computational investigation on CO2 adsorption in titanium carbide-derived carbons with residual titanium
Di-Fan Zhang, Michael R. Dutzer, T. Liang, A. F. Fonseca +6 more
201716 citations Open access
Semantic Scholar
Advanced Theory and Simulation to Guide the Development of CO2 Capture Solvents
Loukas Kollias, Di-Fan Zhang, Sarah I. Allec, Manh-Thuong Nguyen +4 more
2022ACS Omega13 citations Open access
Semantic Scholar
Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces
A. F. Fonseca, T. Liang, Di-Fan Zhang, Kamal Choudhary +2 more
201812 citations
Semantic Scholar
Functionalization of Electrodes with Tunable [EMIM]x[Cl]x+1– Ionic Liquid Clusters for Electrochemical Separations
Eric T. Baxter, Jun Zhang, Shuai Tan, Manh-Thuong Nguyen +7 more
2022Chemistry of Materials10 citations
Semantic Scholar
Dynamics of graphene/Al interfaces using COMB3 potentials
Di-Fan Zhang, A. F. Fonseca, T. Liang, S. Phillpot +1 more
2019PHYSICAL REVIEW MATERIALS10 citations Open access
Semantic Scholar
Atomic scale understanding of organic anion separations using ion-exchange resins
Di-Fan Zhang, P. Gurunathan, Lauren Valentino, Yu-Po J. Lin +2 more
20209 citations Open access
Semantic Scholar
Adsorptive denitrogenation of model fuel with silica gel
Peipei Wang, Jian Liu, Di-Fan Zhang, Daniel Chambers +2 more
2024Sustainable Energy & Fuels8 citations Open access
Semantic Scholar
Electric-Field-Induced Assembly of an Ionic Liquid-Water Interphase Enables Efficient Heavy Metal Electrosorption.
Shuai Tan, Manh-Thuong Nguyen, Di-Fan Zhang, Li-Rong Zhong +4 more
2023ACS Applied Materials and Interfaces8 citations
Semantic Scholar
RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces.
Di-Fan Zhang, Małgorzata Z. Makoś, Roger Rousseau, V. Glezakou
2025Journal of Chemical Physics7 citations
Semantic Scholar
Complexation of heavy metal cations with imidazolium ionic liquids lowers their reduction energy: implications for electrochemical separations
Shuai Tan, Di-Fan Zhang, Ying Chen, Benjamin A. Helfrecht +6 more
2024Green Chemistry7 citations Open access
Semantic Scholar
Enhancing CO2 Transport Across a PEEK-Ionene Membrane and Water-Lean Solvent Interface.
E. Walter, Di-Fan Zhang, Ying Chen, Kee-Sung Han +10 more
2023ChemSusChem7 citations Open access
Semantic Scholar
The structure of graphene on graphene/C60/Cu interfaces: a molecular dynamics study
A. F. Fonseca, S. O. Dantas, D. Galvão, Di-Fan Zhang +1 more
2019Nanotechnology7 citations Open access
Semantic Scholar
AMPHIPHILIC WATER-LEAN CARBON CAPTURE SOLVENT WETTING BEHAVIOR VIA DECOMPOSITION BY STAINLESS-STEEL INTERFACES.
Manh-Thuong Nguyen, Katarzyna Grubel, Di-Fan Zhang, Phillip K. Koech +5 more
2021ChemSusChem6 citations Open access
Semantic Scholar
Sulfonated polybenzimidazole membrane with graphene oxide additive for 2,3-butanediol/water separation: a molecular simulation
Di-Fan Zhang, V. Glezakou, Roger Rousseau
2024Journal of Membrane Science5 citations Open access
Semantic Scholar
Endothelial-derived small extracellular vesicles support B-cell acute lymphoblastic leukemia development
Dan Huang, Ya-Min Yuan, Liyuan Cao, Di-Fan Zhang +8 more
2023Cellular Oncology4 citations Open access
Semantic Scholar
Influence of surface and intermolecular interactions on the properties of supported polyoxometalates.
O. Primera-Pedrozo, Shuai Tan, Di-Fan Zhang, B. O'Callahan +7 more
2023Nanoscale4 citations Open access
Semantic Scholar
Determining the Adsorption Energetics of 2,3-Butanediol on RuO2(110): Coupling First-Principles Calculations With Global Optimizers
C. Moore, Di-Fan Zhang, R. Rousseau, V. Glezakou +1 more
2022Frontiers in Energy Research4 citations Open access
Semantic Scholar
Computational Investigation of the Interaction of Multifunctionalized Porous Aromatic Frameworks with SO2
Yuxiang Wang, Di-Fan Zhang, S. Sinnott
2022Journal of Physical Chemistry C4 citations
Semantic Scholar
Computational and Experimental Study for the Denitrification of Biomass-Derived Hydrothermal Liquefaction Oil
P. Gurunathan, Di-Fan Zhang, V. Glezakou, R. Rousseau +5 more
2021ACS Sustainable Chemistry and Engineering4 citations
Semantic Scholar
Subtle changes in hydrogen bond orientation result in glassification of carbon capture solvents.
J. Bañuelos, Mal-Soon Lee, Manh-Thuong Ngyuen, Di-Fan Zhang +10 more
2020Physical Chemistry, Chemical Physics - PCCP4 citations Open access
Semantic Scholar
Diethylenetriamine-Functionalized Graphene Oxide: Insights into Ion Adsorption and Applications in Rare Earth Element Separation
O. Primera-Pedrozo, Josiah Wray, Di-Fan Zhang, K. Thangaraj +9 more
2026Carbon3 citations Open access
Semantic Scholar
Tunable cation coordination by polyoxometalates enables selective heavy metal separation and critical mineral recovery at redox electrochemical interfaces
Yang Huang, Di-Fan Zhang, Eric T. Baxter, Alejandra C. Acevedo Montano +5 more
2026Separation and Purification Technology3 citations
Semantic Scholar
Machine Learning-Driven Solvent Screening for Biobased 2,3-Butanediol Extraction
Justin P. Edaugal, Di-Fan Zhang, Tyrell S. A. Lewis, Dupeng Liu +2 more
2025Industrial & Engineering Chemistry Research3 citations
Semantic Scholar
Data Analytics for Catalysis Predictions: Are We Ready Yet?
Di-Fan Zhang, B. Smith, Haiyi Wu, Manh-Thuong Nguyen +2 more
2024ACS Catalysis3 citations
Semantic Scholar
Pairing a Global Optimization Algorithm with EXAFS to Characterize Lanthanide Structure in Solution
Thomas J. Summers, Di-Fan Zhang, J. Sobrinho, A. de Bettencourt-Dias +3 more
2024Journal of Chemical Information and Modeling3 citations Open access
Semantic Scholar
Protonation dynamics of confined ethanol–water mixtures in H-ZSM-5 from machine learning-driven metadynamics
Princy Jarngal, B. Jackson, S. F. Yuk, Di-Fan Zhang +5 more
2026Journal of Catalysis2 citations Open access
Semantic Scholar
Computational Investigation of a CO2 Conversion Strategy via Diels–Alder Reaction in a Carbon Capture Solvent
Di-Fan Zhang, Melissa T. Manetsch, Sarah I. Allec, Loukas Kollias +3 more
2025ACS Omega2 citations Open access
Semantic Scholar
Influence of counterion substitution on the properties of imidazolium-based ionic liquid clusters.
Eric T. Baxter, Wen-Jin Cao, Di-Fan Zhang, Richard C. Shiery +4 more
2025Journal of Chemical Physics2 citations Open access
Semantic Scholar
Experimental and Virtual Screening of Phenazine and Phenothiazine Derivatives in Aqueous Solution for Electrochemical Carbon Capture
Hyowon Seo, Di-Fan Zhang, T. A. Hatton
2023ECS Meeting Abstracts2 citations
Semantic Scholar
Concentration-Dependent Nanoscale Network Connectivity in Water-Lean CO2 Capture Solvent Clusters Revealed by Structural Studies.
D. Moran, Manh-Thuong Nguyen, Di-Fan Zhang, D. Heldebrant +1 more
2026Journal of Physical Chemistry B1 citations
Semantic Scholar
An Overview of the Molten Salt Thermal Properties Database - Thermophysical, Version 4.0 (MSTDB-TP v.4.0)
R. Chesser, Nicholas Termini, Shane Henderson, Di-Fan Zhang +2 more
20251 citations Open access
Semantic Scholar
Molecular Understanding of Nitrogen Oxide Fixation of Water-Lean Carbon Capture Solvents by Atomistic Modeling
Loukas Kollias, Manh-Thuong Nguyen, Sarah I. Allec, D. Malhotra +5 more
2024Industrial & Engineering Chemistry Research1 citations
Semantic Scholar
Cover Feature: Enhancing CO2 Transport Across a PEEK‐Ionene Membrane and Water‐Lean Solvent Interface (ChemSusChem 13/2023)
E. Walter, Di-Fan Zhang, Ying Chen, Kee-Sung Han +10 more
2023ChemSusChem1 citations Open access
Semantic Scholar
Restoring Symmetry and Enhancing Exchange via Chiral Molecular-Magnetic Hexagons
Mark R. Pederson, Z. Hooshmand, Di-Fan Zhang, M. F. Islam +1 more
2026Journal of Physical Chemistry A0 citations Open access
Semantic Scholar
Selective electrochemical metal separations at field-tunable ionic liquid interphases
Yang Huang, Hannah G. Greenberg, Shuai Tan, G. Ricchiuti +9 more
2026Separation and Purification Technology0 citations Open access
Semantic Scholar

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