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Journal Articles

A DFT/MRCI Hamiltonian parameterized using only ab initio data. II. Core-excited states

Teagan Shane Costain, Jibrael B. Rolston, Simon P. Neville, Michael S. Schuurman

J. Chem. Phys. 161, 114117 (2024)

https://doi.org/10.1063/5.0227385

Published: September 2024

View article titled, A DFT/MRCI Hamiltonian parameterized using only ab initio data. II. Core-excited states

Journal Articles

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

Simon P. Neville, Michael S. Schuurman

J. Chem. Phys. 160, 234109 (2024)

https://doi.org/10.1063/5.0214637

Published: June 2024

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

Includes: Supplementary data

Journal Articles

A DFT/MRCI Hamiltonian parameterized using only ab initio data: I. valence excited states

Teagan Shane Costain, Victoria Ogden, Simon P. Neville, Michael S. Schuurman

J. Chem. Phys. 160, 224106 (2024)

https://doi.org/10.1063/5.0210897

Published: June 2024

View article titled, A DFT/MRCI Hamiltonian parameterized using only ab initio data: I. valence excited states

Journal Articles

Few-femtosecond electronic and structural rearrangements of CH 4 + driven by the Jahn–Teller effect

Kristina S. Zinchenko, Fernando Ardana-Lamas, Valentina Utrio Lanfaloni, Nicholas Monahan, Issaka Seidu, Michael S. Schuurman, Simon P. Neville, Hans Jakob Wörner

Struct. Dyn. 10, 064303 (2023)

https://doi.org/10.1063/4.0000217

Published: December 2023

View article titled, Few-femtosecond electronic and structural rearrangements of CH 4 + driven by the Jahn–Teller effect

Includes: Supplementary data

Journal Articles

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

Simon P. Neville, Michael S. Schuurman

J. Chem. Phys. 157, 164103 (2022)

https://doi.org/10.1063/5.0118285

Published: October 2022

View article titled, A perturbative approximation to DFT/MRCI: DFT/MRCI(2)

Journal Articles

On the measurement of statistical dynamics using the method of Coulomb explosion imaging

Tomoyuki Endo, Simon P. Neville, Vincent Wanie, Samuel Beaulieu, Chen Qu, Philippe Lassonde, Bruno E. Schmidt, Hikaru Fujise, Mizuho Fushitani, Akiyoshi Hishikawa, Paul L. Houston, Joel M. Bowman, Michael S. Schuurman, François Légaré, Heide Ibrahim

AIP Conf. Proc. 2343, 020006 (2021)

https://doi.org/10.1063/5.0047930

Published: March 2021

View article titled, On the measurement of statistical dynamics using the method of Coulomb explosion imaging

Journal Articles

Directing excited state dynamics via chemical substitution: A systematic study of π -donors and π -acceptors at a carbon–carbon double bond

Katherine R. Herperger, Anja Röder, Ryan J. MacDonell, Andrey E. Boguslavskiy, Anders B. Skov, Albert Stolow, Michael S. Schuurman

J. Chem. Phys. 153, 244307 (2020)

https://doi.org/10.1063/5.0031689

Published: December 2020

View article titled, Directing excited state dynamics via chemical substitution: A systematic study of π -donors and π -acceptors at a carbon–carbon double bond

Includes: Supplementary data

Journal Articles

Propagative block diagonalization diabatization of DFT/MRCI electronic states

Simon P. Neville, Issaka Seidu, Michael S. Schuurman

J. Chem. Phys. 152, 114110 (2020)

https://doi.org/10.1063/1.5143126

Published: March 2020

View article titled, Propagative block diagonalization diabatization of DFT/MRCI electronic states

Journal Articles

Substituent effects on nonadiabatic excited state dynamics: Inertial, steric, and electronic effects in methylated butadienes

Ryan J. MacDonell, María E. Corrales, Andrey E. Boguslavskiy, Luis Bañares, Albert Stolow, Michael S. Schuurman

J. Chem. Phys. 152, 084308 (2020)

https://doi.org/10.1063/1.5139446

Published: February 2020

View article titled, Substituent effects on nonadiabatic excited state dynamics: Inertial, steric, and electronic effects in methylated butadienes

Includes: Supplementary data

Journal Articles

Electron transfer in photoexcited pyrrole dimers

Simon P. Neville, Adam Mirmiran, Graham A. Worth, Michael S. Schuurman

J. Chem. Phys. 151, 164304 (2019)

https://doi.org/10.1063/1.5120006

Published: October 2019

View article titled, Electron transfer in photoexcited pyrrole dimers

Includes: Supplementary data

Journal Articles

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

Issaka Seidu, Simon P. Neville, Martin Kleinschmidt, Adrian Heil, Christel M. Marian, Michael S. Schuurman

J. Chem. Phys. 151, 144104 (2019)

https://doi.org/10.1063/1.5110418

Published: October 2019

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

Includes: Supplementary data

Journal Articles

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

Simon P. Neville, Michael S. Schuurman

J. Chem. Phys. 150, 184115 (2019)

https://doi.org/10.1063/1.5092975

Published: May 2019

View article titled, Efficient calculation of X-ray absorption spectra using Chebyshev-Slepian filter diagonalisation

Includes: Supplementary data

Journal Articles

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

Simon P. Neville, Michael S. Schuurman

J. Chem. Phys. 149, 154111 (2018)

https://doi.org/10.1063/1.5048520

Published: October 2018

View article titled, A general approach for the calculation and characterization of x-ray absorption spectra

Journal Articles

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

Simon P. Neville, Albert Stolow, Michael S. Schuurman

J. Chem. Phys. 149, 144310 (2018)

https://doi.org/10.1063/1.5044392

Published: October 2018

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

Includes: Supplementary data

Journal Articles

Vacuum ultraviolet excited state dynamics of the smallest ring, cyclopropane. II. Time-resolved photoelectron spectroscopy and ab initio dynamics

Michael R. Coates, Martin A. B. Larsen, Ruaridh Forbes, Simon P. Neville, Andrey E. Boguslavskiy, Iain Wilkinson, Theis I. Sølling, Rune Lausten, Albert Stolow, Michael S. Schuurman

J. Chem. Phys. 149, 144311 (2018)

https://doi.org/10.1063/1.5044402

Published: October 2018

View article titled, Vacuum ultraviolet excited state dynamics of the smallest ring, cyclopropane. II. Time-resolved photoelectron spectroscopy and ab initio dynamics

Includes: Supplementary data

Journal Articles

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations

William J. Glover, Toshifumi Mori, Michael S. Schuurman, Andrey E. Boguslavskiy, Oliver Schalk, Albert Stolow, Todd J. Martínez

J. Chem. Phys. 148, 164303 (2018)

https://doi.org/10.1063/1.5018130

Published: April 2018

View article titled, Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations

Includes: Supplementary data

Journal Articles

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy

Andrey E. Boguslavskiy, Oliver Schalk, Niklas Gador, William J. Glover, Toshifumi Mori, Thomas Schultz, Michael S. Schuurman, Todd J. Martínez, Albert Stolow

J. Chem. Phys. 148, 164302 (2018)

https://doi.org/10.1063/1.5016452

Published: April 2018

View article titled, Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy

Journal Articles

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

Simon P. Neville, Vitali Averbukh, Marco Ruberti, Renjie Yun, Serguei Patchkovskii, Majed Chergui, Albert Stolow, Michael S. Schuurman

J. Chem. Phys. 145, 144307 (2016)

https://doi.org/10.1063/1.4964369

Published: October 2016

View article titled, Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

Journal Articles

Excited state dynamics of acrylonitrile: Substituent effects at conical intersections interrogated via time-resolved photoelectron spectroscopy and ab initio simulation

Ryan J. MacDonell, Oliver Schalk, Ting Geng, Richard D. Thomas, Raimund Feifel, Tony Hansson, Michael S. Schuurman

J. Chem. Phys. 145, 114306 (2016)

https://doi.org/10.1063/1.4962170

Published: September 2016

View article titled, Excited state dynamics of acrylonitrile: Substituent effects at conical intersections interrogated via time-resolved photoelectron spectroscopy and ab initio simulation

Includes: Supplementary data

Journal Articles

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

Simon P. Neville, Yanmei Wang, Andrey E. Boguslavskiy, Albert Stolow, Michael S. Schuurman

J. Chem. Phys. 144, 014305 (2016)

https://doi.org/10.1063/1.4938561

Published: January 2016

View article titled, Substituent effects on dynamics at conical intersections: Allene and methyl allenes

Includes: Supplementary data

NARROW

Topics

A DFT/MRCI Hamiltonian parameterized using only ab initio data. II. Core-excited states

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

A DFT/MRCI Hamiltonian parameterized using only ab initio data: I. valence excited states

Few-femtosecond electronic and structural rearrangements of CH 4 + driven by the Jahn–Teller effect

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

On the measurement of statistical dynamics using the method of Coulomb explosion imaging

Directing excited state dynamics via chemical substitution: A systematic study of π -donors and π -acceptors at a carbon–carbon double bond

Propagative block diagonalization diabatization of DFT/MRCI electronic states

Substituent effects on nonadiabatic excited state dynamics: Inertial, steric, and electronic effects in methylated butadienes

Electron transfer in photoexcited pyrrole dimers

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

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

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

Vacuum ultraviolet excited state dynamics of the smallest ring, cyclopropane. II. Time-resolved photoelectron spectroscopy and ab initio dynamics

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy

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

Excited state dynamics of acrylonitrile: Substituent effects at conical intersections interrogated via time-resolved photoelectron spectroscopy and ab initio simulation

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

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