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Delocalized spin states at zigzag termini of armchair graphene nanoribbon

Scientific reports, 2024-05, Vol.14 (1), p.11641-11641, Article 11641

2024

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Counterion effects on the mesomorphic and electrochemical properties of guanidinium salts

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (15), p.11988-122

2024

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Optical response and multi-exciton effects in 2D PTCDA aggregates with local excitation

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (35), p.23548-23554

2023

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Approximation Schemes to Include Nuclear Motion in Laser-Driven Ab Initio Electron Dynamics: Application to High Harmonic Generation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-07, Vol.127 (28), p.5942-5955

2023

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Ultrafast multiexciton dynamics in molecular systems: Inclusion of exciton-exciton annihilation

Physical review. B, 2023-04, Vol.107 (13), Article 134301

2023

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Tetrahalidometallate(II) Ionic Liquids with More than One Metal: The Effect of Bromide versus Chloride

Chemistry : a European journal, 2022-11, Vol.28 (64), p.e202201068-n/a

2022

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Theoretical chemistry and quantum dynamics at interfaces: Celebrating the career of Peter Saalfrank on the occasion of his 60th birthday

Chemical physics, 2022-06, Vol.558, p.111509, Article 111509

2022

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Gaussian-Type Orbital Calculations for High Harmonic Generation in Vibrating Molecules: Benchmarks for H2

Journal of chemical theory and computation, 2021-12, Vol.17 (12), p.7353-7365

2021

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Gaussian-Type Orbital Calculations for High Harmonic Generation in Vibrating Molecules: Benchmarks for H 2

Journal of chemical theory and computation, 2021-12, Vol.17 (12), p.7353-7365

2021

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Many-electron dynamics in laser-driven molecules: wavefunction theory density functional theory

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (24), p.13544-1356

2021

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Many-electron dynamics in laser-driven molecules: wavefunction theory vs. density functional theory

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (24), p.13544-13560

2021

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Nonlocal STM Manipulation of Chlorobenzene on Si(111)‑7 × 7: Potentials, Kinetics, and First-Principles Molecular Dynamics Calculations for Open Systems

Journal of physical chemistry. C, 2021-06, Vol.125 (22), p.12175-12184

2021

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PSIXAS: A Psi4 plugin for efficient simulations of X‐ray absorption spectra based on the transition‐potential and Δ‐Kohn–Sham method

Journal of computational chemistry, 2020-07, Vol.41 (19), p.1781-1789

2020

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Discriminating organic isomers by high harmonic generation: A time-dependent configuration interaction singles study

The Journal of chemical physics, 2019-06, Vol.150 (23), p.234114-234114

2019

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Quantum dynamics, isotope effects, and power spectra of H 2 + and HD + excited to the continuum by strong one-cycle laser pulses: Three-dimensional non-Born-Oppenheimer simulations

Physical review. A, 2018-12, Vol.98 (6), Article 063431

2018

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Desorption induced by low energy charge carriers on Si(111)‐7 × 7: First principles molecular dynamics for benzene derivates

Journal of computational chemistry, 2018-11, Vol.39 (30), p.2517-2525

2018

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Local resonances in STM manipulation of chlorobenzene on Si(111)-7×7: performance of different cluster models and density functionals

Molecular physics, 2018-07, Vol.116 (13), p.1687-1696

2018

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Electronic structure changes during the on-surface synthesis of nitrogen-doped chevron-shaped graphene nanoribbons

Physical review. B, 2017-07, Vol.96 (4), Article 045434

2017

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The quest for best suited references for configuration interaction singles calculations of core excited states

Journal of computational chemistry, 2017-01, Vol.38 (2), p.116-126

2017

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Controlling the high frequency response of H{sub 2} by ultra-short tailored laser pulses: A time-dependent configuration interaction study

The Journal of chemical physics, 2016-01, Vol.144 (4)

2016

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Controlling the high frequency response of H2 by ultra-short tailored laser pulses: A time-dependent configuration interaction study

The Journal of chemical physics, 2016-01, Vol.144 (4), p.044301-044301

2016

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Quantum Chemical Cluster Models for Chemi- and Physisorption of Chlorobenzene on Si(111)-7×7

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-08, Vol.118 (33), p.6699-6704

2014

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Tetrahalidocuprates(ii) - structure and EPR spectroscopy. Part 2: tetrachloridocuprates(ii)CCDC 958653-958657. For crystallographic data in CIF or other electronic format see DOI: 10.1039/c3nj01039b

2014-02

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Laser Control for Coupled Torsions in Chiroptical Switches: A Combined Quantum and Classical Dynamics Approach

Journal of physical chemistry. C, 2014-01, Vol.118 (2), p.1322-1331

2014

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Electronic structure changes during the surface-assisted formation of a graphene nanoribbon

The Journal of chemical physics, 2014-01, Vol.140 (2), p.024701-024701

2014

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Delocalized spin states at zigzag termini of armchair graphene nanoribbon

Counterion effects on the mesomorphic and electrochemical properties of guanidinium salts

Optical response and multi-exciton effects in 2D PTCDA aggregates with local excitation

Approximation Schemes to Include Nuclear Motion in Laser-Driven Ab Initio Electron Dynamics: Application to High Harmonic Generation

Ultrafast multiexciton dynamics in molecular systems: Inclusion of exciton-exciton annihilation

Tetrahalidometallate(II) Ionic Liquids with More than One Metal: The Effect of Bromide versus Chloride

Theoretical chemistry and quantum dynamics at interfaces: Celebrating the career of Peter Saalfrank on the occasion of his 60th birthday

Gaussian-Type Orbital Calculations for High Harmonic Generation in Vibrating Molecules: Benchmarks for H2

Gaussian-Type Orbital Calculations for High Harmonic Generation in Vibrating Molecules: Benchmarks for H 2

Many-electron dynamics in laser-driven molecules: wavefunction theory density functional theory

Many-electron dynamics in laser-driven molecules: wavefunction theory vs. density functional theory

Nonlocal STM Manipulation of Chlorobenzene on Si(111)‑7 × 7: Potentials, Kinetics, and First-Principles Molecular Dynamics Calculations for Open Systems

PSIXAS: A Psi4 plugin for efficient simulations of X‐ray absorption spectra based on the transition‐potential and Δ‐Kohn–Sham method

Discriminating organic isomers by high harmonic generation: A time-dependent configuration interaction singles study

Quantum dynamics, isotope effects, and power spectra of H 2 + and HD + excited to the continuum by strong one-cycle laser pulses: Three-dimensional non-Born-Oppenheimer simulations

Desorption induced by low energy charge carriers on Si(111)‐7 × 7: First principles molecular dynamics for benzene derivates

Local resonances in STM manipulation of chlorobenzene on Si(111)-7×7: performance of different cluster models and density functionals

Electronic structure changes during the on-surface synthesis of nitrogen-doped chevron-shaped graphene nanoribbons

The quest for best suited references for configuration interaction singles calculations of core excited states

Controlling the high frequency response of H{sub 2} by ultra-short tailored laser pulses: A time-dependent configuration interaction study

Controlling the high frequency response of H2 by ultra-short tailored laser pulses: A time-dependent configuration interaction study

Quantum Chemical Cluster Models for Chemi- and Physisorption of Chlorobenzene on Si(111)-7×7

Tetrahalidocuprates(ii) - structure and EPR spectroscopy. Part 2: tetrachloridocuprates(ii)CCDC 958653-958657. For crystallographic data in CIF or other electronic format see DOI: 10.1039/c3nj01039b

Laser Control for Coupled Torsions in Chiroptical Switches: A Combined Quantum and Classical Dynamics Approach

Electronic structure changes during the surface-assisted formation of a graphene nanoribbon

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