Simon P Neville
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Explore the profile of Simon P Neville including associated specialties, affiliations and a list of published articles.
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Articles
30
Citations
128
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Recent Articles
1.
Wang T, Neville S, Schuurman M
J Chem Theory Comput
. 2025 Jan;
21(3):1340-1352.
PMID: 39877989
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a semiempirical electronic structure approach that is both computationally efficient and has predictive accuracy for the calculation of...
2.
Costain T, Rolston J, Neville S, Schuurman M
J Chem Phys
. 2024 Sep;
161(11).
PMID: 39301854
A newly parameterized combined density functional theory and multi-reference configuration interaction (DFT/MRCI) Hamiltonian, termed core-valence separation (CVS)-QE12, is defined for the computation of K-shell core-excitation and core-ionization energies. This CVS...
3.
Neville S, Schuurman M
J Chem Phys
. 2024 Jun;
160(23).
PMID: 38899687
We describe a procedure for the calculation of quasi-diabatic states within the recently introduced DFT/MRCI(2) framework [S. P. Neville and M. S. Schuurman, J. Chem. Phys. 157, 164103 (2022)]. Based...
4.
Costain T, Ogden V, Neville S, Schuurman M
J Chem Phys
. 2024 Jun;
160(22).
PMID: 38856682
A new combined density functional theory and multi-reference configuration interaction (DFT/MRCI) Hamiltonian parameterized solely using the benchmark ab initio vertical excitation energies obtained from the QUEST databases is presented. This...
5.
Zinchenko K, Ardana-Lamas F, Lanfaloni V, Monahan N, Seidu I, Schuurman M, et al.
Struct Dyn
. 2023 Dec;
10(6):064303.
PMID: 38107247
The Jahn-Teller effect (JTE) is central to the understanding of the physical and chemical properties of a broad variety of molecules and materials. Whereas the manifestations of the JTE in...
6.
Morrigan L, Neville S, Gregory M, Boguslavskiy A, Forbes R, Wilkinson I, et al.
Phys Rev Lett
. 2023 Nov;
131(19):193001.
PMID: 38000424
We develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the complete characterization of an electronically...
7.
Wang T, Neville S, Schuurman M
J Phys Chem Lett
. 2023 Aug;
14(35):7780-7786.
PMID: 37615964
The machine learning of potential energy surfaces (PESs) has undergone rapid progress in recent years. The vast majority of this work, however, has been focused on the learning of ground...
8.
Neville S, Schuurman M
J Chem Phys
. 2022 Nov;
157(16):164103.
PMID: 36319437
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) approach. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate perturbation theory (QDPT)...
9.
Endo T, Neville S, Lassonde P, Qu C, Fujise H, Fushitani M, et al.
Phys Chem Chem Phys
. 2022 Jan;
24(3):1779-1786.
PMID: 34985091
The effect of the incident UV pump wavelength on the subsequent excited state dynamics, electronic relaxation, and ultimate dissociation of formaldehyde is studied using first principles simulation and Coulomb explosion...
10.
Seidu I, Neville S, MacDonell R, Schuurman M
Phys Chem Chem Phys
. 2021 Dec;
24(3):1345-1354.
PMID: 34935809
Time-resolved X-ray absorption spectroscopy is emerging as a uniquely powerful tool to probe coupled electronic-nuclear dynamics in photo-excited molecules. Theoretical studies to date have established that time-resolved X-ray absorption spectroscopy...