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SCC-DFTB Parameters for Fe–C Interactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-11, Vol.124 (46), p.9674-9682

2020

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Unraveling the structural stability and the electronic structure of ThO2 clusters

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (33), p.18614-18621

2020

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Bonding in exohedral metal-fullerene cationic complexes

RSC advances, 2014-01, Vol.4 (95), p.531-532

2014

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Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem

Physical chemistry chemical physics : PCCP, 2013-07, Vol.15 (25), p.10126-10140

2013

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Unraveling the structural stability and the electronic structure of ThO clusters

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (33), p.18614-18621

2020

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Efficient Parameterization of Density Functional Tight-Binding for 5f‑Elements: A Th–O Case Study

Journal of chemical theory and computation, 2024-07, Vol.20 (14), p.5923-5936

2024

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Tuning high-harmonic generation by controlled deposition of ultrathin ionic layers on metal surfaces

Physical review. B, 2016-12, Vol.94 (24), Article 245423

2016

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High-Order Harmonic Generation from the Cu(111) surface

Journal of physics. Conference series, 2015-09, Vol.635 (10), p.102010

2015

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A general approach to study molecular fragmentation and energy redistribution after an ionizing event

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (3), p.1859-1867

2021

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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-04, Vol.122 (16), p.4153-4166

2018

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Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization

Journal of chemical theory and computation, 2020-03, Vol.16 (3), p.1469-1481

2020

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Theoretical Modeling of Mass Spectrometry

Journal of physics. Conference series, 2015-09, Vol.635 (7), p.72060

2015

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M3C: A Computational Approach To Describe Statistical Fragmentation of Excited Molecules and Clusters

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.992-1009

2017

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Non-ergodic fragmentation upon collision-induced activation of cysteine-water cluster cations

Physical chemistry chemical physics : PCCP, 2023-02, Vol.25 (7), p.5361-5371

2023

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Fully versus constrained statistical fragmentation of carbon clusters and their heteronuclear derivatives

The Journal of chemical physics, 2019-04, Vol.150 (14), p.144301-144301

2019

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LOWDIN: The any particle molecular orbital code

International journal of quantum chemistry, 2014-01, Vol.114 (1), p.50-56

2014

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Dissociation dynamics of the diamondoid adamantane upon photoionization by XUV femtosecond pulses

Scientific reports, 2020-02, Vol.10 (1), p.2884-2884, Article 2884

2020

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Charge and energy sharing in the fragmentation of astrophysically relevant carbon clusters

Theoretical chemistry accounts, 2021-03, Vol.140 (3), Article 22

2021

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Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems

The Journal of chemical physics, 2013-05, Vol.138 (18), p.184113-184113

2013

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Helium mediated deposition: modeling the He-TiO2(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations

The Journal of chemical physics, 2012-03, Vol.136 (12), p.124703-124703

2012

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Graph Theoretical Similarity Approach To Compare Molecular Electrostatic Potentials

Journal of chemical information and modeling, 2008-01, Vol.48 (1), p.109-118

2008

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Theoretical investigation of isotope effects: The any-particle molecular orbital code

International journal of quantum chemistry, 2008, Vol.108 (10), p.1742-1749

2008

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Unravelling Coriolis temperature-dependent effects on doped helium clusters: Vib-rotational Raman spectra of (3,4He)4–Cl2(X)

Chemical physics letters, 2013-01, Vol.555 (1), p.12-18

2013

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Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches

Chemical physics, 2012-05, Vol.399 (1), p.272-280

2012

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M 3 C: A Computational Approach To Describe Statistical Fragmentation of Excited Molecules and Clusters

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.992-1009

2017

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SCC-DFTB Parameters for Fe–C Interactions

Unraveling the structural stability and the electronic structure of ThO2 clusters

Bonding in exohedral metal-fullerene cationic complexes

Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem

Unraveling the structural stability and the electronic structure of ThO clusters

Efficient Parameterization of Density Functional Tight-Binding for 5f‑Elements: A Th–O Case Study

Tuning high-harmonic generation by controlled deposition of ultrathin ionic layers on metal surfaces

High-Order Harmonic Generation from the Cu(111) surface

A general approach to study molecular fragmentation and energy redistribution after an ionizing event

Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization

Theoretical Modeling of Mass Spectrometry

M3C: A Computational Approach To Describe Statistical Fragmentation of Excited Molecules and Clusters

Non-ergodic fragmentation upon collision-induced activation of cysteine-water cluster cations

Fully versus constrained statistical fragmentation of carbon clusters and their heteronuclear derivatives

LOWDIN: The any particle molecular orbital code

Dissociation dynamics of the diamondoid adamantane upon photoionization by XUV femtosecond pulses

Charge and energy sharing in the fragmentation of astrophysically relevant carbon clusters

Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems

Helium mediated deposition: modeling the He-TiO2(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations

Graph Theoretical Similarity Approach To Compare Molecular Electrostatic Potentials

Theoretical investigation of isotope effects: The any-particle molecular orbital code

Unravelling Coriolis temperature-dependent effects on doped helium clusters: Vib-rotational Raman spectra of (3,4He)4–Cl2(X)

Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches

M 3 C: A Computational Approach To Describe Statistical Fragmentation of Excited Molecules and Clusters

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