A5036790268- Photochemistry and Electron Transfer Studies
- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Porphyrin and Phthalocyanine Chemistry
- Radioactive element chemistry and processing
- Advanced NMR Techniques and Applications
- X-ray Diffraction in Crystallography
- X-ray Spectroscopy and Fluorescence Analysis
- Catalytic Processes in Materials Science
- Molecular spectroscopy and chirality
- Photoreceptor and optogenetics research
- Quantum Dots Synthesis And Properties
- Photochromic and Fluorescence Chemistry
- Electron Spin Resonance Studies
- Magnetism in coordination complexes
- Molecular Junctions and Nanostructures
- Advanced Fluorescence Microscopy Techniques
Technical University of Denmark
2020-2023
Norwegian University of Science and Technology
2022
Scuola Normale Superiore
2022
University of Copenhagen
2018-2020
University of Edinburgh
2020
University of Southern Denmark
2020
Aarhus University
2020
We present an efficient implementation of ground and excited state coupled cluster singles doubles (CCSD) gradients based on Cholesky-decomposed electron repulsion integrals. Cholesky decomposition density fitting are both inner projection methods, and, thus, similar schemes can be applied for methods. One well-known advantage which we exploit in our implementation, is that one avoid storing large V3O V4 arrays by instead considering three-index intermediates. Furthermore, does not require...
The photoisomerization reaction of azobenzene in both directions have been investigated with a density functional theory based approach using the surface hopping procedure forced jumps. While cis-to-trans isomerization was found to be stepwise along CNNC dihedral angle, trans-to-cis observed one smooth step. further unbiased full-dimensional analysis revealed that, while angle is an important degree freedom for describing reaction, it insufficient all dynamics. For fuller picture two coupled...
We present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled-cluster singles and doubles (CCSD) second-order approximate (CC2) levels theory in open-source program eT. This lays foundation future extension to higher excitation methods (notably, with perturbative triples, CC3) multilevel approaches. Our adopts fully relaxed ground state different variants core-valence separation projection technique...
In this article, the RPA(D) and HRPA(D) models for calculation of linear response functions are presented. The performance new is compared to established RPA, HRPA, SOPPA in calculations indirect nuclear spin–spin coupling constants using CCSD model as a reference. doubles correction offers significant improvement on both RPA HRPA models; however, more dramatic case model. For all types investigated study, results obtained comparable accuracy those given by model, while requiring between 30%...
A theoretical framework for understanding molecular structures is crucial the development of new technologies such as catalysts or solar cells. Apart from electronic excitation energies, however, only spectroscopic properties molecules consisting lighter elements can be computationally described at a high level theory today since heavy require relativistic framework, and thus far, most methods have been derived in non-relativistic framework. Important those mentioned above that contain...
We have measured, analyzed, and simulated the ground state valence photoelectron spectrum, x-ray absorption (XA) (XP) spectrum as well normal resonant Auger-Meitner electron (AE) of oxazole at carbon, oxygen, nitrogen K-edge in order to understand its electronic structure. Experimental data are compared theoretical calculations performed coupled cluster, restricted active space perturbation theory second-order time-dependent density functional levels theory. demonstrate (1) that both N O XA...
This study investigates the performance of two approximations to popular second-order polarization propagator approximation (SOPPA), doubles-corrected methods RPA(D) and HRPA(D), in calculating carbon–carbon spin–spin coupling constants (SSCCs) 39 saturated carbocycles, totalling 188 unique constants. scales an order below SOPPA computational complexity while HRPA(D) differs from leading coefficient. These may therefore prove beneficial predictions large molecules. It was found that performs...
The time-resolved x-ray absorption spectrum of the BT-1T cation (BT-1T+) is theoretically simulated in order to investigate charge transfer reaction system. We employ both trajectory surface hopping and quantum dynamics simulate structural evolution over time changes state populations. To compute static spectra (XAS) ground excited states, we apply time-dependent density functional theory coupled cluster singles doubles method. results obtained are good agreement between methods. It is,...
We present an efficient implementation of ground and excited state CCSD gradients based on Cholesky-decomposed electron repulsion integrals. Cholesky decomposition, like density-fitting, is inner projection method, thus similar schemes can be applied for both methods. One well-known advantage methods, which we exploit in our implementation, that one avoid storing large V3O V4 arrays by instead considering three-index intermediates. Furthermore, does not require the formation storage vector...
We present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled cluster singles and doubles (CCSD) second-order approximate (CC2) levels theory in open-source program $e^T$. This lays foundation future extension to higher excitation methods (notably, with perturbative triples, CC3) multilevel approaches. Our adopts fully relaxed ground state, different variants core-valence separation projection...