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Reweighted Jarzynski Sampling: Acceleration of Rare Events and Free Energy Calculation with a Bias Potential Learned from Nonequilibrium Work

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.6766-6774

Bal, Kristof M

2021

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Nucleation rates from small scale atomistic simulations and transition state theory

The Journal of chemical physics, 2021-10, Vol.155 (14), p.144111-144111

Bal, Kristof M.

2021

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The continuum of carbon–hydrogen (C–H) activation mechanisms and terminology

Communications chemistry, 2021-12, Vol.4 (1), p.173-173, Article 173

2021

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Activation of CO2 on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons

Journal of physical chemistry. C, 2020-03, Vol.124 (12), p.6747-6755

2020

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Free energy barriers from biased molecular dynamics simulations

The Journal of chemical physics, 2020-09, Vol.153 (11), p.114118-114118

2020

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Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

Chemical science (Cambridge), 2016-01, Vol.7 (8), p.528-5286

2016

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Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds

Journal of chemical theory and computation, 2015-10, Vol.11 (10), p.4545-4554

2015

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Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory

The Journal of chemical physics, 2022-11, Vol.157 (18), p.184113-184113

2022

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Effect of plasma-induced surface charging on catalytic processes: application to CO2 activation

Plasma sources science & technology, 2018-02, Vol.27 (2)

2018

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Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles

Carbon (New York), 2021-01, Vol.171, p.806-813

2021

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Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption

Journal of physics. D, Applied physics, 2021-09, Vol.54 (39), p.394004

2021

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Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (13), p.8456-8459

2018

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On the time scale associated with Monte Carlo simulations

The Journal of chemical physics, 2014-11, Vol.141 (20), p.204104-204104

2014

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Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping

Journal of physical chemistry. C, 2019-03, Vol.123 (10), p.6141-6147

2019

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Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium

The journal of physical chemistry letters, 2020-01, Vol.11 (2), p.401-406

2020

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Ferromagnetic resonance line width in magnetic films as a function of temperature

Journal of applied physics, 2015-05, Vol.117 (17)

Lebecki, Kristof M.

2015

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Reaction mechanisms of C(P) and C(P) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2021-02, Vol.23 (7), p.425-4216

2021

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Ferromagnetic vortex core switching at elevated temperatures

Physical review. B, Condensed matter and materials physics, 2014-01, Vol.89 (1), Article 014421

2014

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Fast vortex core switching at high temperatures

Journal of magnetism and magnetic materials, 2016-08, Vol.411, p.7-11

2016

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Intermolecular Oxidative Addition of Aryl Halides to Platinum(II) Alkyl Complexes

Organometallics, 2019-05, Vol.38 (10), p.2273-2277

2019

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Evaluation of the Effect of β-Wrapin AS69 in a Mouse Model Based on Alpha-Synuclein Overexpression

Biomolecules (Basel, Switzerland), 2024-06, Vol.14 (7), p.756

2024

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High Coke Resistance of a TiO2 Anatase (001) Catalyst Surface during Dry Reforming of Methane

Journal of physical chemistry. C, 2018-05, Vol.122 (17), p.9389-9396

2018

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Properties of magnetic vortices at elevated temperatures

Journal of applied physics, 2013-01, Vol.113 (2)

2013

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Comparison of Different Animal Models in Hindlimb Functional Recovery after Acute Limb Ischemia-Reperfusion Injury

Biomedicines, 2024-09, Vol.12 (9), p.2079

2024

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Measure - understanding of structural and electronic changes occurring within the relevant timescale of catalytic systems: general discussion

Faraday discussions, 2023-08, Vol.244, p.21-221

2023

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Reweighted Jarzynski Sampling: Acceleration of Rare Events and Free Energy Calculation with a Bias Potential Learned from Nonequilibrium Work

Nucleation rates from small scale atomistic simulations and transition state theory

The continuum of carbon–hydrogen (C–H) activation mechanisms and terminology

Activation of CO2 on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons

Free energy barriers from biased molecular dynamics simulations

Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds

Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory

Effect of plasma-induced surface charging on catalytic processes: application to CO2 activation

Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles

Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption

Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches

On the time scale associated with Monte Carlo simulations

Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping

Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium

Ferromagnetic resonance line width in magnetic films as a function of temperature

Reaction mechanisms of C(P) and C(P) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations

Ferromagnetic vortex core switching at elevated temperatures

Fast vortex core switching at high temperatures

Intermolecular Oxidative Addition of Aryl Halides to Platinum(II) Alkyl Complexes

Evaluation of the Effect of β-Wrapin AS69 in a Mouse Model Based on Alpha-Synuclein Overexpression

High Coke Resistance of a TiO2 Anatase (001) Catalyst Surface during Dry Reforming of Methane

Properties of magnetic vortices at elevated temperatures

Comparison of Different Animal Models in Hindlimb Functional Recovery after Acute Limb Ischemia-Reperfusion Injury

Measure - understanding of structural and electronic changes occurring within the relevant timescale of catalytic systems: general discussion

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