Zobrazeno 1 - 10 of 668 pro vyhledávání: '"Romano Salvatore"'
1
Report
Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations
Autor: Romano, Salvatore, Kaur, Harsharan, Zelenka, Moritz, De Hijes, Pablo Montero, Eder, Moritz, Parkinson, Gareth S., Backus, Ellen H. G., Dellago, Christoph
Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry highly relevant. In this work, we investigate the hydrogen bonding dynamic
Externí odkaz: http://arxiv.org/abs/2410.12717
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2
Report
Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
Autor: Romano, Salvatore, de Hijes, Pablo Montero, Meier, Matthias, Kresse, Georg, Franchini, Cesare, Dellago, Christoph
The magnetite/water interface is commonly found in nature and plays a crucial role in various technological applications. However, our understanding of its structural and dynamical properties at the molecular scale remains still limited. In this stud
Externí odkaz: http://arxiv.org/abs/2408.11538
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3
Report
The kinetics of the ice-water interface from ab initio machine learning simulations
Autor: de Hijes, Pablo Montero, Romano, Salvatore, Gorfer, Alexander, Dellago, Christoph
Molecular simulations employing empiric force fields have provided valuable knowledge about the ice growth process in the last decade. The development of novel computational techniques allows us to study this process, which requires long simulations
Externí odkaz: http://arxiv.org/abs/2303.11092
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5
Report
Conditioning Normalizing Flows for Rare Event Sampling
Autor: Falkner, Sebastian, Coretti, Alessandro, Romano, Salvatore, Geissler, Phillip, Dellago, Christoph
Understanding the dynamics of complex molecular processes is often linked to the study of infrequent transitions between long-lived stable states. The standard approach to the sampling of such rare events is to generate an ensemble of transition path
Externí odkaz: http://arxiv.org/abs/2207.14530
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