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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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Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics

The Journal of chemical physics, 2011-02, Vol.134 (5), p.054113-054113-8

2011

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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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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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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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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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Laser-driven electron transfer through metal-insulator-metal contacts: Time-dependent configuration interaction singles calculations for a jellium model

Physical review. B, Condensed matter, 2003-12, Vol.68 (24), Article 245421

Klamroth, Tillmann

2003

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Optimal control of ultrafast laser driven many-electron dynamics in a polyatomic molecule: N-methyl-6-quinolone

The Journal of chemical physics, 2006-04, Vol.124 (14), p.144310-144310

Klamroth, Tillmann

2006

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Molecular response properties from explicitly time-dependent configuration interaction methods

The Journal of chemical physics, 2007-07, Vol.127 (3), p.034107-034107-10

2007

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Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory

The Journal of chemical physics, 2009-09, Vol.131 (11), p.114304-114304-8

2009

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Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide

The Journal of chemical physics, 2005-08, Vol.123 (7), p.074105-074105-7

2005

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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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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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Photoisomerization Ability of Molecular Switches Adsorbed on Au(111): Comparison between Azobenzene and Stilbene Derivatives

Journal of physical chemistry. C, 2010-01, Vol.114 (2), p.1231-1239

2010

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Current versus Temperature-Induced Switching in a Single-Molecule Tunnel Junction: 1,5 Cyclooctadiene on Si(001)

Nano letters, 2009-08, Vol.9 (8), p.2996-3000

2009

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Open-system density matrix description of an STM-driven atomic switch: H on Si(100)

Applied physics. A, Materials science & processing, 2008-11, Vol.93 (2), p.319-333

2008

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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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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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Time-dependent configuration-interaction simulations for exciton-exciton fusion in perylene dimers after laser pulse excitation

Physical review. B, 2024-10, Vol.110 (13), Article 134303

2024

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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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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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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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Time-dependent configuration-interaction calculations of laser-driven dynamics in presence of dissipation

The Journal of chemical physics, 2008-08, Vol.129 (8), p.084302-084302-8

2008

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

Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics

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

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

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

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

Laser-driven electron transfer through metal-insulator-metal contacts: Time-dependent configuration interaction singles calculations for a jellium model

Optimal control of ultrafast laser driven many-electron dynamics in a polyatomic molecule: N-methyl-6-quinolone

Molecular response properties from explicitly time-dependent configuration interaction methods

Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory

Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide

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

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

Photoisomerization Ability of Molecular Switches Adsorbed on Au(111): Comparison between Azobenzene and Stilbene Derivatives

Current versus Temperature-Induced Switching in a Single-Molecule Tunnel Junction: 1,5 Cyclooctadiene on Si(001)

Open-system density matrix description of an STM-driven atomic switch: H on Si(100)

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

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

Time-dependent configuration-interaction simulations for exciton-exciton fusion in perylene dimers after laser pulse excitation

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

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

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

Time-dependent configuration-interaction calculations of laser-driven dynamics in presence of dissipation

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

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

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