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Analytical Nuclear Excited-State Gradients for the Second-Order Approximate Coupled-Cluster Singles and Doubles (CC2) Method Employing Uncoupled Frozen-Density Embedding

scientific article published on 22 August 2018

Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies

artículo científico publicado en 2021

Analytical nuclear excited-state gradients for the Tamm-Dancoff approximation using uncoupled frozen-density embedding

artículo científico publicado en 2017

Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding

scientific article published on 01 May 2020

Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes

scientific article published on 17 January 2020

Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties

artículo científico publicado en 2017

Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations

artículo científico publicado en 2022

Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling

artículo científico publicado en 2021

Origin of the Solvatochromism in Organic Fluorophores with Flexible Side Chains: A Case Study of Flugi-2

scientific article published on 15 May 2019

Perhalogenated Tetraazaperopyrenes and Their Corresponding Mono- and Dianions

artículo científico publicado en 2020

Similarities and differences of the Lagrange formalism and the intermediate state representation in the treatment of molecular properties

scientific article published on 01 April 2019

The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory

scientific article published on 01 May 2019

Ultrafast Singlet Fission and Intersystem Crossing in Halogenated Tetraazaperopyrenes

scientific article published on 22 September 2020

Understanding UV-Vis Spectra of Halogenated Tetraazaperopyrenes (TAPPs): A Computational Study

scientific article published on 29 March 2019

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