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ReSpect: Relativistic spectroscopy DFT program package

The Journal of chemical physics, 2020-05, Vol.152 (18), p.184101-184101

2020

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Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies

The Journal of chemical physics, 2018-11, Vol.149 (20), p.204104-204104

2018

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Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

Journal of chemical theory and computation, 2015-03, Vol.11 (3), p.980-991

2015

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Electrochemical Potential of the Metal Organic Framework MIL-101(Fe) as Cathode Material in Li-Ion Batteries

Condensed matter, 2021-06, Vol.6 (2), p.22

2021

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Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries

Condensed matter, 2022-01, Vol.7 (1), p.8

2022

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Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy

The journal of physical chemistry letters, 2023-02, Vol.14 (7), p.1714-1724

2023

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X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix

Physical chemistry chemical physics : PCCP, 2015-09, Vol.17 (35), p.22566-2257

2015

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All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions

Physical review. B, 2019-05, Vol.99 (20), p.205103, Article 205103

2019

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Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties

Journal of chemical theory and computation, 2016-12, Vol.12 (12), p.5823-5833

2016

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Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory

Journal of chemical theory and computation, 2023

2023

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Cost-Efficient High-Resolution Linear Absorption Spectra through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory

Journal of chemical theory and computation, 2023-11, Vol.19 (21), p.7764-7775

2023

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Electric field gradients at the nuclei from all-electron four-component relativistic density functional theory using Gaussian-type orbitals

Physical review. B, 2024-07, Vol.110 (4), Article 045141

2024

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X-ray absorption resonances near L sub(2,3)-edges from real-time propagation of the Dirac-Kohn-Sham density matrix

Physical chemistry chemical physics : PCCP, 2015-08, Vol.17 (35), p.22566-22570

2015

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Band structures and Z2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals

Physical review materials, 2023-06, Vol.7 (6)

2023

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X-ray absorption resonances near L 2,3 -edges from real-time propagation of the Dirac–Kohn–Sham density matrix

Physical chemistry chemical physics : PCCP, 2015, Vol.17 (35), p.22566-22570

2015

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Band structures and Z 2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals

Physical review materials, 2023-06, Vol.7 (6), Article 064001

2023

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Relativistic Real-Time Methods

Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2013

2013

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An ethnomethodological analysis of students’ understanding of the concept of trigonometry in a high-stakes examination in South Africa

Beta, 2021-12, Vol.14 (2), p.93-106

2021

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Defragmenting structures of students’ translational thinking in solving mathematical modeling problems based on CRA framework

Beta, 2020-11, Vol.13 (2), p.130-151

2020

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Defragmenting structures of students’ translational thinking in solving mathematical modeling problems based on CRA framework

Beta, 2020-11, Vol.13 (2), p.130-151

2020

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ReSpect: Relativistic spectroscopy DFT program package

Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies

Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

Electrochemical Potential of the Metal Organic Framework MIL-101(Fe) as Cathode Material in Li-Ion Batteries

Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries

Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy

X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix

All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions

Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties

Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory

Cost-Efficient High-Resolution Linear Absorption Spectra through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory

Electric field gradients at the nuclei from all-electron four-component relativistic density functional theory using Gaussian-type orbitals

X-ray absorption resonances near L sub(2,3)-edges from real-time propagation of the Dirac-Kohn-Sham density matrix

Band structures and Z2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals

X-ray absorption resonances near L 2,3 -edges from real-time propagation of the Dirac–Kohn–Sham density matrix

Band structures and Z 2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals

Relativistic Real-Time Methods

An ethnomethodological analysis of students’ understanding of the concept of trigonometry in a high-stakes examination in South Africa

Defragmenting structures of students’ translational thinking in solving mathematical modeling problems based on CRA framework

Defragmenting structures of students’ translational thinking in solving mathematical modeling problems based on CRA framework

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