Tibor Szilvási
@tibor-szilvasi.bsky.social
Assistant Professor at The University of Alabama
Computational Chemistry | Catalysis | Material Design
Computational Chemistry | Catalysis | Material Design
Cover art for our recent publication on how to connect to the correct measured bulk ion concentration in interface simulations using machine learning interatomic potentials is out!
pubs.acs.org/doi/full/10....
pubs.acs.org/doi/full/10....
December 4, 2025 at 1:28 PM
Cover art for our recent publication on how to connect to the correct measured bulk ion concentration in interface simulations using machine learning interatomic potentials is out!
pubs.acs.org/doi/full/10....
pubs.acs.org/doi/full/10....
Interfacial ion concentrations can differ from measured bulk concentrations that affect electrocatalysis among others. We show a simple method to connect to the correct bulk ion concentration at interface simulations using machine learning interatomic potentials.
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Modeling Equilibrium Solid–Liquid Interfaces under Effective Constant Chemical Potential Using Machine Learning Interatomic Potentials
The chemical potential (μ) of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, canno...
pubs.acs.org
December 1, 2025 at 12:51 PM
Interfacial ion concentrations can differ from measured bulk concentrations that affect electrocatalysis among others. We show a simple method to connect to the correct bulk ion concentration at interface simulations using machine learning interatomic potentials.
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Our new ACS Editor's Choice paper in ACS Catalysis
explains the limitations of in situ TEM to characterize catalyst site dynamics. We show that in situ TEM can miss catalyst restructuring under ammonia and methanol synthesis conditions due to temporal resolution limitations.
explains the limitations of in situ TEM to characterize catalyst site dynamics. We show that in situ TEM can miss catalyst restructuring under ammonia and methanol synthesis conditions due to temporal resolution limitations.
November 10, 2025 at 1:08 PM
Our new ACS Editor's Choice paper in ACS Catalysis
explains the limitations of in situ TEM to characterize catalyst site dynamics. We show that in situ TEM can miss catalyst restructuring under ammonia and methanol synthesis conditions due to temporal resolution limitations.
explains the limitations of in situ TEM to characterize catalyst site dynamics. We show that in situ TEM can miss catalyst restructuring under ammonia and methanol synthesis conditions due to temporal resolution limitations.
Reposted by Tibor Szilvási
@andrewrosen.bsky.social highlights @tibor-szilvasi.bsky.social’s work using ML potentials to model supported Ag nanoparticles - revealing that idealized shapes don’t match experiments below 8 nm. Read the Highlight: onlinelibrary.wiley.com/doi/10.1002/... #AngewandteChemieNovit
Capturing the Complexities of Catalyst–Support Interactions with the Help of Machine Learning
Maxson and Szilvási use a machine-learned interatomic potential to model supported silver nanoparticles. They show that the idealized nanoparticle shapes commonly invoked in the computational catalys...
onlinelibrary.wiley.com
November 3, 2025 at 4:34 PM
@andrewrosen.bsky.social highlights @tibor-szilvasi.bsky.social’s work using ML potentials to model supported Ag nanoparticles - revealing that idealized shapes don’t match experiments below 8 nm. Read the Highlight: onlinelibrary.wiley.com/doi/10.1002/... #AngewandteChemieNovit
Wiley shot a video about our recent Angewandte Chemie Novit paper.
Paper is here: onlinelibrary.wiley.com/doi/full/10....
Paper is here: onlinelibrary.wiley.com/doi/full/10....
October 24, 2025 at 9:06 PM
Wiley shot a video about our recent Angewandte Chemie Novit paper.
Paper is here: onlinelibrary.wiley.com/doi/full/10....
Paper is here: onlinelibrary.wiley.com/doi/full/10....
Thank you NVIDIA for supporting my group's research on applying machine learning interatomic potentials in materials science via an #NVIDIAGrant from NVIDIA AI Development.
September 22, 2025 at 12:39 PM
Thank you NVIDIA for supporting my group's research on applying machine learning interatomic potentials in materials science via an #NVIDIAGrant from NVIDIA AI Development.
The cover is out for our paper "Modeling the Behavior of Complex Aqueous Electrolytes" where we show how machine learning interatomic potentials can provide insights into the structure of electrolytes.
Paper: pubs.acs.org/doi/10.1021/...
Paper: pubs.acs.org/doi/10.1021/...
September 18, 2025 at 12:42 PM
The cover is out for our paper "Modeling the Behavior of Complex Aqueous Electrolytes" where we show how machine learning interatomic potentials can provide insights into the structure of electrolytes.
Paper: pubs.acs.org/doi/10.1021/...
Paper: pubs.acs.org/doi/10.1021/...
ChemistryViews published a highlight article on our recent Angewandte Chemie Novit paper where we show how to simulate supported nanoparticles under experimental conditions in quantitative agreement with benchmark measurements.
www.chemistryviews.org/how-metal-su...
www.chemistryviews.org/how-metal-su...
How Metal-Support Interactions Redefine Nanoparticle Surfaces - ChemistryViews
B. Terzi, W. Teich, LMU Munich, about the first light-sensitive m⁷Gp₄G RNA caps that enable precise, light-controlled activation of RNA translation and enzyme interactions
www.chemistryviews.org
September 3, 2025 at 1:39 PM
ChemistryViews published a highlight article on our recent Angewandte Chemie Novit paper where we show how to simulate supported nanoparticles under experimental conditions in quantitative agreement with benchmark measurements.
www.chemistryviews.org/how-metal-su...
www.chemistryviews.org/how-metal-su...
The cover feature for our Angewandte Chemie Novit publication is out. Congrats, Tristan Maxson!
onlinelibrary.wiley.com/doi/abs/10.1...
onlinelibrary.wiley.com/doi/abs/10.1...
August 25, 2025 at 2:02 PM
The cover feature for our Angewandte Chemie Novit publication is out. Congrats, Tristan Maxson!
onlinelibrary.wiley.com/doi/abs/10.1...
onlinelibrary.wiley.com/doi/abs/10.1...
Thank you American Chemical Society COMP division for the OpenEye Cadence Molecular Sciences Outstanding Junior Faculty Award in Computational Chemistry!
August 24, 2025 at 10:25 PM
Thank you American Chemical Society COMP division for the OpenEye Cadence Molecular Sciences Outstanding Junior Faculty Award in Computational Chemistry!
A potentially carrier defining paper is out in @angew_chem Novit! We show how to simulate supported nanoparticle catalysts with 1-5 nm in diameter under experimental conditions in quantitative agreement with benchmark microcalorimetric measurements
onlinelibrary.wiley.com/doi/10.1002/...
onlinelibrary.wiley.com/doi/10.1002/...
Metal‐Support Interactions Reshape Nanoparticle Catalyst Surfaces
Idealized models such as the Wulff construction provide inaccurate structures for small supported nanoparticles (NPs). Global optimization via machine learning interatomic potentials (MLIPs) enables ...
onlinelibrary.wiley.com
August 14, 2025 at 1:40 PM
A potentially carrier defining paper is out in @angew_chem Novit! We show how to simulate supported nanoparticle catalysts with 1-5 nm in diameter under experimental conditions in quantitative agreement with benchmark microcalorimetric measurements
onlinelibrary.wiley.com/doi/10.1002/...
onlinelibrary.wiley.com/doi/10.1002/...
Cover is out for our paper "Multiscale Simulation of the Depolymerization of Dehydrochlorinated Polyvinyl Chloride".
We use our MUSIK multiscale simulation framework to explain why depolymerization stops when catalyst and polymer are still available.
doi.org/10.1021/acs....
We use our MUSIK multiscale simulation framework to explain why depolymerization stops when catalyst and polymer are still available.
doi.org/10.1021/acs....
August 13, 2025 at 12:17 PM
Cover is out for our paper "Multiscale Simulation of the Depolymerization of Dehydrochlorinated Polyvinyl Chloride".
We use our MUSIK multiscale simulation framework to explain why depolymerization stops when catalyst and polymer are still available.
doi.org/10.1021/acs....
We use our MUSIK multiscale simulation framework to explain why depolymerization stops when catalyst and polymer are still available.
doi.org/10.1021/acs....
Our materials science-focused MLIP benchmark dataset that goes beyond energy and forces is out in Journal of Chemical Information and Modeling.
Congrats, Tristan Maxson, Ademola Soyemi, Xinglong Zhang, and Benjamin WJ Chen!
pubs.acs.org/doi/full/10....
Congrats, Tristan Maxson, Ademola Soyemi, Xinglong Zhang, and Benjamin WJ Chen!
pubs.acs.org/doi/full/10....
MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials
We present MS25, a benchmark data set for evaluating machine learning interatomic potentials (MLIPs) across diverse materials-relevant systems including MgO surfaces, liquid water, zeolites, a catalyt...
pubs.acs.org
July 31, 2025 at 1:59 PM
Our materials science-focused MLIP benchmark dataset that goes beyond energy and forces is out in Journal of Chemical Information and Modeling.
Congrats, Tristan Maxson, Ademola Soyemi, Xinglong Zhang, and Benjamin WJ Chen!
pubs.acs.org/doi/full/10....
Congrats, Tristan Maxson, Ademola Soyemi, Xinglong Zhang, and Benjamin WJ Chen!
pubs.acs.org/doi/full/10....
Our contribution to the Athanassios Z. Panagiotopoulos Festschrift is now online.
We show how to model complex aqueous electrolytes with realistic (0.1 M) concentrations at DFT-quality in agreement with experiments.
pubs.acs.org/doi/full/10....
We show how to model complex aqueous electrolytes with realistic (0.1 M) concentrations at DFT-quality in agreement with experiments.
pubs.acs.org/doi/full/10....
Modeling the Behavior of Complex Aqueous Electrolytes Using Machine Learning Interatomic Potentials: The Case of Sodium Sulfate
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics met...
pubs.acs.org
July 21, 2025 at 1:07 PM
Our contribution to the Athanassios Z. Panagiotopoulos Festschrift is now online.
We show how to model complex aqueous electrolytes with realistic (0.1 M) concentrations at DFT-quality in agreement with experiments.
pubs.acs.org/doi/full/10....
We show how to model complex aqueous electrolytes with realistic (0.1 M) concentrations at DFT-quality in agreement with experiments.
pubs.acs.org/doi/full/10....
New preprint is out on how to model complex aqueous electrolytes such as sodium sulfate using machine learning interatomic potentials in agreement with experiments.
Congratulations, Ademola Soyemi!
Thank you U.S. Department of Energy (DOE) for funding!
arxiv.org/abs/2507.10498
Congratulations, Ademola Soyemi!
Thank you U.S. Department of Energy (DOE) for funding!
arxiv.org/abs/2507.10498
Modeling the Behavior of Complex Aqueous Electrolytes Using Machine Learning Interatomic Potentials: The Case of Sodium Sulfate
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics met...
arxiv.org
July 15, 2025 at 2:00 PM
New preprint is out on how to model complex aqueous electrolytes such as sodium sulfate using machine learning interatomic potentials in agreement with experiments.
Congratulations, Ademola Soyemi!
Thank you U.S. Department of Energy (DOE) for funding!
arxiv.org/abs/2507.10498
Congratulations, Ademola Soyemi!
Thank you U.S. Department of Energy (DOE) for funding!
arxiv.org/abs/2507.10498
Interested in constant chemical potential simulations at interfaces? We developed a simple method that allows DFT-quality constant chemical potential simulations.
Congrats Ademola.
Thank you @energygov.bsky.social for funding.
arxiv.org/abs/2506.01050
Congrats Ademola.
Thank you @energygov.bsky.social for funding.
arxiv.org/abs/2506.01050
arxiv.org
June 23, 2025 at 4:41 PM
Interested in constant chemical potential simulations at interfaces? We developed a simple method that allows DFT-quality constant chemical potential simulations.
Congrats Ademola.
Thank you @energygov.bsky.social for funding.
arxiv.org/abs/2506.01050
Congrats Ademola.
Thank you @energygov.bsky.social for funding.
arxiv.org/abs/2506.01050
New study is out on the depolymerization of dehydrochlorinated polyvinyl chloride using our multiscale simulation framework (MUSIK). Our work explains why depolymerization is incomplete and provide guidance on how to improve by catalyst design.
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...
Multiscale Simulation of the Depolymerization of Dehydrochlorinated Polyvinyl Chloride
The depolymerization of dehydrochlorinated polyvinyl chloride (DHPVC) via olefin metathesis offers a promising route for PVC recycling and upcycling. Using our MUltiscale SImulation frameworK (MUSIK),...
chemrxiv.org
June 16, 2025 at 12:58 PM
New study is out on the depolymerization of dehydrochlorinated polyvinyl chloride using our multiscale simulation framework (MUSIK). Our work explains why depolymerization is incomplete and provide guidance on how to improve by catalyst design.
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...
My group is going to NAM29. Attend our presentations if you can.
June 5, 2025 at 10:33 PM
My group is going to NAM29. Attend our presentations if you can.
The Future issue of the AIChE Journal is out with our proposed multiscale simulation framework to study plastic transformations.
Congratulations, Sophia!
aiche.onlinelibrary.wiley.com/doi/full/10....
Congratulations, Sophia!
aiche.onlinelibrary.wiley.com/doi/full/10....
Multiscale simulation of plastic transformations: The case of base‐assisted dehydrochlorination of polyvinyl chloride
Plastic transformations are critical to ongoing recycling and upcycling efforts, but the complexity of the reactions makes it difficult to understand the effect of individual factors on reaction rate...
aiche.onlinelibrary.wiley.com
December 16, 2024 at 3:15 PM
The Future issue of the AIChE Journal is out with our proposed multiscale simulation framework to study plastic transformations.
Congratulations, Sophia!
aiche.onlinelibrary.wiley.com/doi/full/10....
Congratulations, Sophia!
aiche.onlinelibrary.wiley.com/doi/full/10....