Publications by authors named "Ivo Neefjes"

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Thermodynamics of Molecular Binding and Clustering in the Atmosphere Revealed through Conventional and ML-Enhanced Umbrella Sampling.
Jakub Kubečka, Yosef Knattrup, Georg Baadsgaard Trolle, Bernhard Reischl, August Smart Lykke-Møller, Ivo Neefjes

ACS Omega· September 2025

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Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning.
Jakub Kubečka, Vitus Besel, Ivo Neefjes, Yosef Knattrup, Theo Kurtén

ACS Omega· November 2023

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Further cautionary tales on thermostatting in molecular dynamics: Energy equipartitioning and non-equilibrium processes in gas-phase simulations.
Roope Halonen, Ivo Neefjes, Bernhard Reischl

J Chem Phys· May 2023

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Atmospheric Sulfuric Acid-Multi-Base New Particle Formation Revealed through Quantum Chemistry Enhanced by Machine Learning.
Jakub Kubečka, Ivo Neefjes, Vitus Besel, Fukang Qiao, Hong-Bin Xie

J Phys Chem A· March 2023

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Ion-Molecule Rate Constants for Reactions of Sulfuric Acid with Acetate and Nitrate Ions.
Sandra K W Fomete, Jack S Johnson, Nanna Myllys, Ivo Neefjes, Bernhard Reischl

J Phys Chem A· November 2022

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Charge transfer from Eu to trivalent lanthanide co-dopants: Systematic behavior across the series.
Jonas J Joos, Ivo Neefjes, Luis Seijo, Zoila Barandiarán

J Chem Phys· February 2021

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