György Hantal

Nucleation of NaCl crystals from solution: Rate prediction and influence of noisy order parameters on the committor

György Hantal, Peter G. Bolhuis

We report on a transition interface sampling study of the homogeneous crystal nucleation of NaCl from supersaturated solutions under ambient conditions. We predict the rate and the free energy of the nucleation process and show that they are in line with previous …

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129 Xe NMR Spectroscopy of Supported Ionic Liquids

Cindy‐Ly Tavera‐Méndez, Paola Agüero-Gamboa, Ziwen Zhai, György Hantal et autres

In 129 Xe NMR spectroscopy, gaseous xenon is used as a sensitive probe for the structural and textural investigation of porous materials. The chemical shift is responsive to the pore sizes and surface chemistry in a wide range of industrially relevant materials. …

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Outside Front Cover: Deciphering Ball Milling Mechanochemistry via Molecular Simulations of Collision‐Driven and Liquid‐Assisted Reactivity (Angew. Chem. 50/2025)

Leonarda Vugrin, Zehua Zhang, György Hantal, Iván Halász et autres

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Outside Front Cover: Deciphering Ball Milling Mechanochemistry via Molecular Simulations of Collision‐Driven and Liquid‐Assisted Reactivity (Angew. Chem. Int. Ed. 50/2025)

Leonarda Vugrin, Zehua Zhang, György Hantal, Iván Halász et autres

Mechanical activation in ball-milling mechanochemistry remains experimentally elusive, prompting the theoretical exploration in the Research Article (e202505263) by Ivan Halasz, Ana-Sunčana Smith, and co-workers. Using molecular simulations, mechanochemical impacts under neat and liquid-assisted grinding are modelled, capturing how kinetic energy from the …

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Deciphering Ball Milling Mechanochemistry via Molecular Simulations of Collision‐Driven and Liquid‐Assisted Reactivity

Leonarda Vugrin, Zehua Zhang, György Hantal, Iván Halász et autres

Mechanochemistry by ball milling proceeds through a series of discrete, high-energy collisions between milling balls and the sample, yet the molecular-level processes that govern the resulting chemical and physical transformations remain poorly understood. In this study, we develop a molecular dynamics simulation …

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Deciphering Ball Milling Mechanochemistry via Molecular Simulations of Collision‐Driven and Liquid‐Assisted Reactivity

Leonarda Vugrin, Zehua Zhang, György Hantal, Iván Halász et autres

Abstract Mechanochemistry by ball milling proceeds through a series of discrete, high‐energy collisions between milling balls and the sample, yet the molecular‐level processes that govern the resulting chemical and physical transformations remain poorly understood. In this study, we develop a molecular dynamics …

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Shape-Selective Separation of Model Analytes in Normal-Phase Liquid Chromatography: A Combined Simulation-Experimental Study

Rustam Durdyyev, Malvina Supper, J. M. DOMAGALA, György Hantal et autres

In this study, we demonstrate that liquid chromatographic separation can be effectively achieved based on shape differences, even for analytes of very similar chemical characters. Using a combined experimental-theoretical approach, we investigated the retention behavior of spherical buckminsterfullerene C60 and disk-shaped coronene …

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The Surface of Imidazolium-Based Ionic Liquids Consists of Two Interfaces

Helga Tóth Ugyonka, György Hantal, István Szilágyi, Abdenacer Idrissi et autres

Room temperature ionic liquids (RTILs) are important in a myriad of applications and exhibit fascinating properties arising from a delicate interplay between their ionic and apolar groups. Here, using molecular simulations coupled with intrinsic surface analysis, we reveal how this interplay is …

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Docking Structures Induced by Substitution Motifs of Softwood Xylan at Various Cellulose Surfaces

György Hantal, Lennart Salmén, Barbara Hinterstoisser

To understand xylan-cellulose interactions in softwood, the adsorption behavior of hexameric softwood xylan proxies with various substitutions was analyzed on the three surfaces of a hexagonal cellulose microfibril. The study found that all surfaces could bind xylan motifs, showing equally high affinity …

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Single Particle Dynamics at the Free Surface of Imidazolium-Based Ionic Liquids

Helga Tóth Ugyonka, György Hantal, István Szilágyi, Abdenacer Idrissi et autres

In this work, we carry out a systematic computer simulation investigation of the single particle dynamics at the free surface of imidazolium-based room temperature ionic liquids by applying intrinsic surface analysis. Besides assessing the effect of the potential model and temperature, we …

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Can the anaesthetic induced liquid-to-gel phase transition temperature depression be behind the molecular mechanism of general anaesthesia?

György Hantal, Sára Bánovská, Lukács Varga, Balázs Fábián et autres

• Anesthetic-induced α-β phase transition temperature depression of lipid membranes is studied by experiments and simulations. • Membranes containing non-anesthetics solutes are also performed; an effect similar to that with anesthetics is observed. • Any causal relation between this phase transition point …

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Spatial organization of the ions at the free surface of imidazolium-based ionic liquids

Helga Tóth Ugyonka, György Hantal, István Szilágyi, Abdenacer Idrissi et autres

HYPOTHESIS: Experimental information on the molecular scale structure of ionic liquid interfaces is controversial, giving rise to two competing scenarios, namely the double layer-like and "chessboard"-like structures. This issue can be resolved by computer simulation methods, at least for the underlying molecular …

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