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Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation
Journal of computational chemistry, 2015-08, Vol.36 (21), p.1609-1620
2015
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Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol
The Journal of chemical physics, 2019-06, Vol.150 (23), p.234301-234301
2019
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Hermitian second-order methods for excited electronic states: Unitary coupled cluster in comparison with algebraic–diagrammatic construction schemes
The Journal of chemical physics, 2020-03, Vol.152 (9), p.094106-094106
2020
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Resonant Inelastic X‑ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach
Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5552-5559
2017
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Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory
The Journal of chemical physics, 2019-05, Vol.150 (17), p.174110-174110
2019
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Cotton-Mouton Effect Using Algebraic Diagrammatic Construction Schemes in the Intermediate State Representation Formalism
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-10, Vol.127 (41), p.8723-8733
2023
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Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order
The Journal of chemical physics, 2021-02, Vol.154 (6), p.064107-064107
2021
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responsefun: Fun with Response Functions in the Algebraic Diagrammatic Construction Framework
Journal of chemical theory and computation, 2023-09, Vol.19 (18), p.6375-6391
2023
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Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach
Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.638-648
2018
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Complex excited state polarizabilities in the ADC/ISR framework
The Journal of chemical physics, 2020-08, Vol.153 (7), p.074112-074112
2020
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Exploring the accuracy and usefulness of semi-empirically scaled ADC schemes by blending second and third order terms
The Journal of chemical physics, 2022-04, Vol.156 (14), p.144101-144101
2022
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adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
Wiley interdisciplinary reviews. Computational molecular science, 2020-11, Vol.10 (6), p.e1462-n/a
2020
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Solving response expressions in the ADC/ISR framework
The Journal of chemical physics, 2023-02, Vol.158 (8), p.084105-084105
2023
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Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
The journal of physical chemistry letters, 2021-06, Vol.12 (21), p.5132-5137
2021
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Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities
The Journal of chemical physics, 2019-05, Vol.150 (17), p.174105-174105
2019
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Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies
The Journal of chemical physics, 2019-05, Vol.150 (17), p.174104-174104
2019
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Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework
The Journal of chemical physics, 2021-07, Vol.155 (4), p.044106-044106
2021
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Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order
The Journal of chemical physics, 2022-11, Vol.157 (17), p.174109-174109
2022
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Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator
Molecular physics, 2014-03, Vol.112 (5-6), p.774-784
2014
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Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties
The Journal of chemical physics, 2019-04, Vol.150 (16), p.164125-164125
2019
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Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator
The Journal of chemical physics, 2016-08, Vol.145 (8), p.084102-084102
2016
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Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra
The Journal of chemical physics, 2021-04, Vol.154 (15), p.154108-154108
2021
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Deciphering the Electronic Transitions of Thiophene‐Based Donor‐Acceptor‐Donor Pentameric Ligands Utilized for Multimodal Fluorescence Microscopy of Protein Aggregates
Chemphyschem, 2021-02, Vol.22 (3), p.323-335
2021
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Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions
Wiley interdisciplinary reviews. Computational molecular science, 2021-11, Vol.11 (6), p.e1528-n/a
2021
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Benchmarking Post-Hartree–Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches
Journal of chemical theory and computation, 2016-11, Vol.12 (11), p.5465-5476
2016
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