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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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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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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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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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Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers

NPJ 2D materials and applications, 2021-01, Vol.5 (1), p.1-10, Article 17

2021

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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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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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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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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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Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations

Plasma processes and polymers, 2017-06, Vol.14 (6), p.n/a

2017

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Are Elastic Properties of Molecular Crystals within Reach of Density Functional Theory? Accuracy, Robustness, and Reproducibility of Current Approaches

Crystal growth & design, 2024-05, Vol.24 (9), p.3714-3725

2024

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Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics

Computational materials science, 2020-05, Vol.177, p.109581, Article 109581

2020

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Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approachesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp08209f

2018-03

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Activation of CO 2 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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Plasma‐catalytic one‐step steam reforming of methane to methanol: Revealing the catalytic cycle on Cu/mordenite

AIChE journal, 2024-08

2024

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High Coke Resistance of a TiO 2 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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Structures and spectroscopic properties of sulfur-nitrogen-pnictogen chains: R2P–N S N–PR2 and R2P–N S N–AsR2

Journal of molecular structure, 2017-03, Vol.1132, p.102-108

2017

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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

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

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

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

Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers

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

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

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

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

Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations

Are Elastic Properties of Molecular Crystals within Reach of Density Functional Theory? Accuracy, Robustness, and Reproducibility of Current Approaches

Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics

Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approachesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp08209f

Activation of CO 2 on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons

Plasma‐catalytic one‐step steam reforming of methane to methanol: Revealing the catalytic cycle on Cu/mordenite

High Coke Resistance of a TiO 2 Anatase (001) Catalyst Surface during Dry Reforming of Methane

Structures and spectroscopic properties of sulfur-nitrogen-pnictogen chains: R2P–N S N–PR2 and R2P–N S N–AsR2

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