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S

Simon P. Neville

national research council canada

17H指数
81论文数
1.2K被引数
收录论文 28
发表时间
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Few-femtosecond photoelectron spectroscopy reveals fundamental photodynamics of the carbon-carbon double bond in ethylene飞秒光电子能谱揭示了乙烯中碳-碳双键的基本光动力学
errNature Communications
IF15.7
err2026-07-23
err0
errOAAI
errArnab Sen; Simon P. Neville; Martin Kretschmar; Martha Yaghoubi Jouybari; Rostyslav Danylo; José R. C. Andrade; Marc J. J. Vrakking; Albert Stolow; Tamas Nagy; Michael S. Schuurman; Arnaud Rouzée
err分享
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The Simulation of X-ray Absorption Spectra Including Vibronic Coupling: Application of the QD-DFT/MRCI(2) Method包含振动耦合的X射线吸收光谱模拟：QD-DFT/MRCI(2)方法的应用
errPhys. Chem. Chem. Phys.
IF0
err2025-10-16
err0
errOAAI
errMartha Yaghoubi Jouybari; Simon Neville; Michael S. Schuurman
err分享
err收藏
Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2)
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-01-29
err0
errOAAI
errWang, Tzu Yu; Neville, Simon P.; Schuurman, Michael S.
err分享
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A DFT/MRCI Hamiltonian parameterized using only ab initio data. II. Core-excited states
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-09-20
err1
PREAI
errCostain, Teagan Shane; Rolston, Jibrael B.; Neville, Simon P.; Schuurman, Michael S.
err分享
err收藏
Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-06-20
err1
PREAI
errNeville, Simon P.; Schuurman, Michael S.
err分享
err收藏
A DFT/MRCI Hamiltonian parameterized using only ab initio data: I. valence excited states
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-06-10
err5
PREAI
errCostain, Teagan Shane; Ogden, Victoria; Neville, Simon P.; Schuurman, Michael S.
err分享
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A perturbative approximation to DFT/MRCI: DFT/MRCI(2)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-10-25
err8
errOAAI
errNeville, Simon P.; Schuurman, Michael S.
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A laboratory frame density matrix for ultrafast quantum molecular dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-10-24
err3
errOAAI
errGregory, Margaret; Neville, Simon; Schuurman, Michael; Makhija, Varun
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Removing the Deadwood from DFT/MRCI Wave Functions: The p-DFT/MRCI Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-12-03
err8
errOAAI
errNeville, Simon P.; Schuurman, Michael S.
err分享
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Propagative block diagonalization diabatization of DFT/MRCI electronic states
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-03-18
err12
PREAI
errNeville, Simon P.; Seidu, Issaka; Schuurman, Michael S.
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Electron transfer in photoexcited pyrrole dimers
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2019-10-24
err2
errOAAI
errNeville, Simon P.; Mirmiran, Adam; Worth, Graham A.; Schuurman, Michael S.
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The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2019-10-08
err27
PREAI
errSeidu, Issaka; Neville, Simon P.; Kleinschmidt, Martin; Heil, Adrian; Marian, Christel M.; Schuurman, Michael S.
err分享
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Efficient calculation of X-ray absorption spectra using Chebyshev-Slepian filter diagonalisation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2019-05-14
err1
PREAI
errNeville, Simon P.; Schuurman, Michael S.
err分享
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A general approach for the calculation and characterization of x-ray absorption spectra
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-10-19
err16
PREAI
errNeville, Simon P.; Schuurman, Michael S.
err分享
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Vacuum ultraviolet excited state dynamics of the smallest ring, cyclopropane. II. Time-resolved photoelectron spectroscopy and ab initio dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-10-12
err15
errOAAI
errCoates, Michael R.; Larsen, Martin A. B.; Forbes, Ruaridh; Neville, Simon P.; Boguslavskiy, Andrey E.; Wilkinson, Iain; Solling, Theis I.; Lausten, Rune; Stolow, Albert; Schuurman, Michael S.
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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
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-10-12
err11
PREAI
errNeville, Simon P.; Stolow, Albert; Schuurman, Michael S.
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err收藏
Efficient Solution of the Electronic Eigenvalue Problem Using Wavepacket Propagation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-02-02
err4
errOAAI
errNeville, Simon P.; Schuurman, Michael S.
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Dynamics in higher lying excited states: Valence to Rydberg transitions in the relaxation paths of pyrrole and methylated derivatives
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2017-04-12
err20
PREAI
errGeng, Ting; Schalk, Oliver; Neville, Simon P.; Hansson, Tony; Thomas, Richard D.
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Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2016-10-14
err42
PREAI
errNeville, Simon P.; Averbukh, Vitali; Ruberti, Marco; Yun, Renjie; Patchkovskii, Serguei; Chergui, Majed; Stolow, Albert; Schuurman, Michael S.
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Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers
errNATURE COMMUNICATIONS
IF15.7
err2016-04-21
err16
errOAAI
errNeville, Simon P.; Kirkby, Oliver M.; Kaltsoyannis, Nikolas; Worth, Graham A.; Fielding, Helen H.
err分享
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