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Au147 nanoparticles: Ordered or amorphous?

The Journal of chemical physics, 2018-05, Vol.148 (20), p.204308-204308

2018

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Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge

The Journal of chemical physics, 2020-02, Vol.152 (7), p.074306-074306

2020

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Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (23), p.12139-12149

2019

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Dynamical simulation of collision-induced dissociation of pyrene dimer cation

Theoretical chemistry accounts, 2021-02, Vol.140 (2), Article 19

2021

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Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme

Theoretical chemistry accounts, 2022-03, Vol.141 (3), Article 16

2022

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Probing the electronic structure and ground state symmetry of gas phase C60+ via VUV photoionization and comparison with theory

The Journal of chemical physics, 2024-04, Vol.160 (16)

2024

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Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene

Computation, 2022-03, Vol.10 (3), p.39

2022

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Dissipative friction dynamics within the density-functional based tight-binding scheme

The European physical journal. ST, Special topics, 2023-09, Vol.232 (12), p.1975-1983

2023

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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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Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au20

Theoretical chemistry accounts, 2021, Vol.140 (7)

2021

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Low-Energy Transformation Pathways between Naphthalene Isomers

Molecules (Basel, Switzerland), 2023-07, Vol.28 (15), p.5778

2023

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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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Thermal evaporation of pyrene clusters

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

2019

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A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding

Journal of chemical theory and computation, 2014-06, Vol.10 (6), p.2344-2354

2014

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Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (3), p.1499-1515

2024

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Temperature driven transformations of glycine molecules embedded in interstellar ice

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (3), p.2414-2425

2024

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Melting of the Au20 Gold Cluster: Does Charge Matter?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-04, Vol.122 (16), p.4092-4098

2018

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Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (45), p.24857-24866

2019

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Melting of the Au 20 Gold Cluster: Does Charge Matter?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-04, Vol.122 (16), p.4092-4098

2018

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Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au$$_{20}^{-}

Theoretical chemistry accounts, 2021-07, Vol.140 (7), Article 85

2021

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Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer

The Journal of chemical physics, 2023-03, Vol.158 (11), p.114308-114308

2023

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Anharmonic infrared spectra of thermally excited pyrene (C16H10): A combined view of DFT-based GVPT2 with AnharmonicCaOs, and approximate DFT molecular dynamics with demonNano

Journal of molecular spectroscopy, 2021-04, Vol.378, p.111466, Article 111466

2021

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Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates

Journal of chemical information and modeling, 2024-04, Vol.64 (8), p.3290-3301

2024

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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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Au147 nanoparticles: Ordered or amorphous?

Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge

Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes

Dynamical simulation of collision-induced dissociation of pyrene dimer cation

Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme

Probing the electronic structure and ground state symmetry of gas phase C60+ via VUV photoionization and comparison with theory

Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene

Dissipative friction dynamics within the density-functional based tight-binding scheme

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

Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au20

Low-Energy Transformation Pathways between Naphthalene Isomers

Threshold collision induced dissociation of pyrene cluster cations

Thermal evaporation of pyrene clusters

A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding

Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons

Temperature driven transformations of glycine molecules embedded in interstellar ice

Melting of the Au20 Gold Cluster: Does Charge Matter?

Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases

Melting of the Au 20 Gold Cluster: Does Charge Matter?

Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au$$_{20}^{-}

Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer

Anharmonic infrared spectra of thermally excited pyrene (C16H10): A combined view of DFT-based GVPT2 with AnharmonicCaOs, and approximate DFT molecular dynamics with demonNano

Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates

Structures and Energetics of Neutral and Cationic Pyrene Clusters

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