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Capturing roaming molecular fragments in real time

Science (American Association for the Advancement of Science), 2020-11, Vol.370 (6520), p.1072-1077

2020

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Ultrafast X-Ray Spectroscopy of Conical Intersections

Physical review letters, 2018-06, Vol.120 (24), p.243001-243001, Article 243001

2018

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Sub-7-femtosecond conical-intersection dynamics probed at the carbon K-edge

Science (American Association for the Advancement of Science), 2021-01, Vol.371 (6528), p.489-494

2021

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Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method

The Journal of chemical physics, 2024-06, Vol.160 (23)

2024

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Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

The journal of physical chemistry letters, 2023-09, Vol.14 (35), p.7780-7786

2023

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A perturbative approximation to DFT/MRCI: DFT/MRCI(2)

The Journal of chemical physics, 2022-10, Vol.157 (16), p.164103-164103

2022

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Formation of electronic coherences in conical intersection-mediated dynamics

Journal of physics. B, Atomic, molecular, and optical physics, 2022-02, Vol.55 (4), p.44004

2022

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Removing the Deadwood from DFT/MRCI Wave Functions: The p‑DFT/MRCI Method

Journal of chemical theory and computation, 2021-12, Vol.17 (12), p.7657-7665

2021

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Propagative block diagonalization diabatization of DFT/MRCI electronic states

The Journal of chemical physics, 2020-03, Vol.152 (11), p.114110-114110

2020

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A general approach for the calculation and characterization of x-ray absorption spectra

The Journal of chemical physics, 2018-10, Vol.149 (15), p.154111-154111

2018

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Vacuum ultraviolet excited state dynamics of the smallest ring, cyclopropane. I. A reinterpretation of the electronic spectrum and the effect of intensity borrowing

The Journal of chemical physics, 2018-10, Vol.149 (14), p.144310-144310

2018

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The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI

The Journal of chemical physics, 2019-10, Vol.151 (14), p.144104-144104

2019

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Resolving competing conical intersection pathways: time-resolved X-ray absorption spectroscopy of trans -1,3-butadiene

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (3), p.1345-1354

2022

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Ultrafast Molecular Frame Quantum Tomography

Physical review letters, 2023-11, Vol.131 (19), p.193001-193001, Article 193001

2023

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Efficient calculation of X-ray absorption spectra using Chebyshev-Slepian filter diagonalisation

The Journal of chemical physics, 2019-05, Vol.150 (18), p.184115-184115

2019

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Electron transfer in photoexcited pyrrole dimers

The Journal of chemical physics, 2019-10, Vol.151 (16), p.164304-164304

2019

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Dynamics in higher lying excited states: Valence to Rydberg transitions in the relaxation paths of pyrrole and methylated derivatives

The Journal of chemical physics, 2017-04, Vol.146 (14), p.144307-144307

2017

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Ultrafast molecular frame electronic coherences from lab frame scattering anisotropies

Journal of physics. B, Atomic, molecular, and optical physics, 2020-06, Vol.53 (11), p.114001

2020

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Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

The Journal of chemical physics, 2016-10, Vol.145 (14), p.144307-144307

2016

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Excited state non-adiabatic dynamics of pyrrole: a time-resolved photoelectron spectroscopy and quantum dynamics study

The Journal of chemical physics, 2015-02, Vol.142 (7), p.074302-074302

2015

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Beyond structure: ultrafast X-ray absorption spectroscopy as a probe of non-adiabatic wavepacket dynamics

Faraday discussions, 2016-01, Vol.194, p.117-145

2016

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Substituent effects on dynamics at conical intersections: Allene and methyl allenes

The Journal of chemical physics, 2016-01, Vol.144 (1), p.014305-014305

2016

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Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers

Nature communications, 2016-04, Vol.7 (1), p.11357-11357, Article 11357

2016

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Efficient Solution of the Electronic Eigenvalue Problem Using Wavepacket Propagation

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1433-1441

2018

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Electronic relaxation and dissociation dynamics in formaldehyde: pump wavelength dependence

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (3), p.1779-1786

2022

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Capturing roaming molecular fragments in real time

Ultrafast X-Ray Spectroscopy of Conical Intersections

Sub-7-femtosecond conical-intersection dynamics probed at the carbon K-edge

Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method

Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

A perturbative approximation to DFT/MRCI: DFT/MRCI(2)

Formation of electronic coherences in conical intersection-mediated dynamics

Removing the Deadwood from DFT/MRCI Wave Functions: The p‑DFT/MRCI Method

Propagative block diagonalization diabatization of DFT/MRCI electronic states

A general approach for the calculation and characterization of x-ray absorption spectra

Vacuum ultraviolet excited state dynamics of the smallest ring, cyclopropane. I. A reinterpretation of the electronic spectrum and the effect of intensity borrowing

The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI

Resolving competing conical intersection pathways: time-resolved X-ray absorption spectroscopy of trans -1,3-butadiene

Ultrafast Molecular Frame Quantum Tomography

Efficient calculation of X-ray absorption spectra using Chebyshev-Slepian filter diagonalisation

Electron transfer in photoexcited pyrrole dimers

Dynamics in higher lying excited states: Valence to Rydberg transitions in the relaxation paths of pyrrole and methylated derivatives

Ultrafast molecular frame electronic coherences from lab frame scattering anisotropies

Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

Excited state non-adiabatic dynamics of pyrrole: a time-resolved photoelectron spectroscopy and quantum dynamics study

Beyond structure: ultrafast X-ray absorption spectroscopy as a probe of non-adiabatic wavepacket dynamics

Substituent effects on dynamics at conical intersections: Allene and methyl allenes

Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers

Efficient Solution of the Electronic Eigenvalue Problem Using Wavepacket Propagation

Electronic relaxation and dissociation dynamics in formaldehyde: pump wavelength dependence

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