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Journal of Chemical Theory and Computation
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December 3, 2021
Removing the Deadwood from DFT/MRCI Wave Functions: The p-DFT/MRCI Method
Simon P Neville, Michael S Schuurman
Journal of Chemical Theory and Computation
|
February 3, 2018
Efficient Solution of the Electronic Eigenvalue Problem Using Wavepacket Propagation
Simon P Neville, Michael S Schuurman
The Journal of Chemical Physics
|
October 22, 2018
A general approach for the calculation and characterization of x-ray absorption spectra
Simon P Neville, Michael S Schuurman
The Journal of Chemical Physics
|
November 1, 2022
A perturbative approximation to DFT/MRCI: DFT/MRCI(2)
Simon P Neville, Michael S Schuurman
The Journal of Chemical Physics
|
May 17, 2019
Efficient calculation of X-ray absorption spectra using Chebyshev-Slepian filter diagonalisation
Simon P Neville, Michael S Schuurman
The Journal of Chemical Physics
|
June 20, 2024
Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method
Simon P Neville, Michael S Schuurman
The Journal of Chemical Physics
|
March 23, 2020
Propagative block diagonalization diabatization of DFT/MRCI electronic states
Simon P Neville, Issaka Seidu, Michael S Schuurman
The Journal of Chemical Physics
|
October 15, 2018
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
Journal of Chemical Theory and Computation
|
January 29, 2025
Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2)
Tzu Yu Wang, Simon P Neville, Michael S Schuurman
Physical Chemistry Chemical Physics : PCCP
|
October 22, 2025
The simulation of X-ray absorption spectra including vibronic coupling: application of the QD-DFT/MRCI(2) method
Martha Yaghoubi Jouybari, Simon P Neville, Michael S Schuurman
Page
of 4
Search research articles
Search
Showing results (1-10 of 33) with videos related to
Sort By:
Page
of 4
Journal of Chemical Theory and Computation
|
December 3, 2021
Removing the Deadwood from DFT/MRCI Wave Functions: The p-DFT/MRCI Method
Simon P Neville, Michael S Schuurman
Journal of Chemical Theory and Computation
|
February 3, 2018
Efficient Solution of the Electronic Eigenvalue Problem Using Wavepacket Propagation
Simon P Neville, Michael S Schuurman
The Journal of Chemical Physics
|
October 22, 2018
A general approach for the calculation and characterization of x-ray absorption spectra
Simon P Neville, Michael S Schuurman
The Journal of Chemical Physics
|
November 1, 2022
A perturbative approximation to DFT/MRCI: DFT/MRCI(2)
Simon P Neville, Michael S Schuurman
The Journal of Chemical Physics
|
May 17, 2019
Efficient calculation of X-ray absorption spectra using Chebyshev-Slepian filter diagonalisation
Simon P Neville, Michael S Schuurman
The Journal of Chemical Physics
|
June 20, 2024
Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method
Simon P Neville, Michael S Schuurman
The Journal of Chemical Physics
|
March 23, 2020
Propagative block diagonalization diabatization of DFT/MRCI electronic states
Simon P Neville, Issaka Seidu, Michael S Schuurman
The Journal of Chemical Physics
|
October 15, 2018
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
Journal of Chemical Theory and Computation
|
January 29, 2025
Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2)
Tzu Yu Wang, Simon P Neville, Michael S Schuurman
Physical Chemistry Chemical Physics : PCCP
|
October 22, 2025
The simulation of X-ray absorption spectra including vibronic coupling: application of the QD-DFT/MRCI(2) method
Martha Yaghoubi Jouybari, Simon P Neville, Michael S Schuurman
Page
of 4