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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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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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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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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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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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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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Delocalized spin states at zigzag termini of armchair graphene nanoribbon

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

2024

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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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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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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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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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Dissipative dynamics within the electronic friction approach: the femtosecond laser desorption of H2/D2 from Ru(0001)

Physical chemistry chemical physics : PCCP, 2011-05, Vol.13 (19), p.8659-8670

2011

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Long-range intermolecular charge transfer induced by laser pulses: an explicitly time-dependent configuration interaction approach

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (20), p.3875-3884

2009

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

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

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

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

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

Counterion effects on the mesomorphic and electrochemical properties of guanidinium salts

Delocalized spin states at zigzag termini of armchair graphene nanoribbon

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

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

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

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

Dissipative dynamics within the electronic friction approach: the femtosecond laser desorption of H2/D2 from Ru(0001)

Long-range intermolecular charge transfer induced by laser pulses: an explicitly time-dependent configuration interaction approach

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

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

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

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

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