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Structures and Energetics of Neutral and Cationic Pyrene Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-11, Vol.123 (44), p.9531-9543

2019

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DFTB Simulation of Charged Clusters Using Machine Learning Charge Inference

Journal of chemical theory and computation, 2024-05, Vol.20 (9), p.4007-4018

2024

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Density-functional tight-binding: basic concepts and applications to molecules and clusters

Advances in physics: X, 2020-01, Vol.5 (1), p.1710252

2020

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Dependence upon charge of the vibrational spectra of small Polycyclic Aromatic Hydrocarbon clusters: the example of pyrene

The European physical journal. D, Atomic, molecular, and optical physics, 2020-11, Vol.74 (11), Article 216

2020

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Threshold collision induced dissociation of pyrene cluster cations

The Journal of chemical physics, 2020-08, Vol.153 (5), p.054311-054311

2020

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An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (5), p.3545-3557

2016

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Electronic effects in the dissociative ionisation of pyrene clusters

Physical chemistry chemical physics : PCCP, 2023-02, Vol.25 (6), p.451-451

2023

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Near-infrared absorption and radiative cooling of naphthalene dimers (C 10 H 8 ) 2

Physical chemistry chemical physics : PCCP, 2024-07, Vol.26 (27), p.18571-18583

2024

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Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets

The journal of physical chemistry letters, 2020-02, Vol.11 (3), p.724-729

2020

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Thermal evaporation of pyrene clusters

The Journal of chemical physics, 2019-11, Vol.151 (19), p.194303-194303

2019

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Extensions of DFTB to investigate molecular complexes and clusters

physica status solidi (b), 2012-02, Vol.249 (2), p.245-258

2012

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Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons

Physical chemistry chemical physics : PCCP, 2015-07, Vol.17 (26), p.17079-17089

2015

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Density-functional tight-binding: basic concepts and applications to molecules and clusters

Advances in physics: X, 2020-01, Vol.5 (1)

2020

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Size Effect in the Ionization Energy of PAH Clusters

The journal of physical chemistry letters, 2017-08, Vol.8 (15), p.3697-3702

2017

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Near-infrared absorption and radiative cooling of naphthalene dimers (CH)

Physical chemistry chemical physics : PCCP, 2024-07, Vol.26 (27), p.18571-18583

2024

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Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbonsElectronic supplementary information (ESI) available: Additional pictures to illustrate the convergence of the heat capacity curves with the length of the simulation, the effect of the choice of the DFTB Mulliken or CM3 charges, as well as the effect of freezing the PAH intramolecular degrees of freedom. Molecular representation of the characteristic cluster structures. Description of

2015-06

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Structures and Energetics of Neutral and Cationic Pyrene Clusters

DFTB Simulation of Charged Clusters Using Machine Learning Charge Inference

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Dependence upon charge of the vibrational spectra of small Polycyclic Aromatic Hydrocarbon clusters: the example of pyrene

Threshold collision induced dissociation of pyrene cluster cations

An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters

Electronic effects in the dissociative ionisation of pyrene clusters

Near-infrared absorption and radiative cooling of naphthalene dimers (C 10 H 8 ) 2

Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets

Thermal evaporation of pyrene clusters

Extensions of DFTB to investigate molecular complexes and clusters

Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Size Effect in the Ionization Energy of PAH Clusters

Near-infrared absorption and radiative cooling of naphthalene dimers (CH)

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