E-LIB Suche - Ergebnisse für: Neese, Frank

1

A theoretical spectroscopy study of the photoluminescence p..:

Shafei, Rami ; Strobel, Philipp Jean ; Schmidt, Peter J....
Physical Chemistry Chemical Physics. 26 (2024) 7 - p. 6277-6291 , 2024

Link: https://doi.org/10.1039/..

2

A Perspective on the Future of Quantum Chemical Software: T..:

Neese, Frank
Faraday Discussions. , 2024

Link: https://doi.org/10.1039/..

3

Code generation in ORCA: progress, efficiency and tight int..:

Lechner, Marvin H. ; Papadopoulos, Anastasios ; Sivalingam, Kantharuban...
Physical Chemistry Chemical Physics. 26 (2024) 21 - p. 15205-15220 , 2024

Link: https://doi.org/10.1039/..

4

Nitrate reduction enables safer aryldiazonium chemistry:

Mateos, Javier ; Schulte, Tim ; Behera, Deepak...
Science. 384 (2024) 6694 - p. 446-452 , 2024

Link: https://doi.org/10.1126/..

5

Valence-to-core X-ray emission spectroscopy of transition m..:

Roemelt, Christina ; Peredkov, Sergey ; Neese, Frank..
Physical Chemistry Chemical Physics. , 2024

Link: https://doi.org/10.1039/..

6

Structural characterization and reactivity of a room-temper..:

Schulte, Yannick ; Wölper, Christoph ; Rupf, Susanne M....
Nature Chemistry. 16 (2024) 4 - p. 651-657 , 2024

Link: https://doi.org/10.1038/..

7

Local Energy Decomposition Analysis of London Dispersion Ef..:

Bistoni, Giovanni ; Altun, Ahmet ; Wang, Zikuan.
Accounts of Chemical Research. 57 (2024) 9 - p. 1411-1420 , 2024

Link: https://doi.org/10.1021/..

8

Oxygen-Donor Metalloligands Induce Slow Magnetization Relax..:

Lococciolo, Giuseppe ; Gupta, Sandeep K. ; Dechert, Sebastian...
Inorganic Chemistry. 63 (2024) 12 - p. 5652-5663 , 2024

Link: https://doi.org/10.1021/..

9

Restricted Open-Shell Hartree–Fock Method for a General Con..:

Leyser da Costa Gouveia, Tiago ; Maganas, Dimitrios ; Neese, Frank
The Journal of Physical Chemistry A. 128 (2024) 25 - p. 5041-5053 , 2024

Link: https://doi.org/10.1021/..

10

Molybdenum(VI) Nitrido Complexes with Tripodal Silanolate L..:

Rütter, Daniel ; van Gastel, Maurice ; Leutzsch, Markus...
Inorganic Chemistry. 63 (2024) 18 - p. 8376-8389 , 2024

Link: https://doi.org/10.1021/..

11

Computational Modeling of Complex Chemical Transformations ..:

Harden, Ingolf , 2023

Link: https://nbn-resolving.de..

12

Towards an improved description of chemical systems in solu..:

Reimann, Marc , 2023

Link: https://nbn-resolving.de..

13

Internally Contracted Multireference Coupled-Cluster Theori..:

Lechner, Marvin Harald , 2023

Link: https://nbn-resolving.de..

14

Does Serial Femtosecond Crystallography Depict State-Specif..:

Drosou, Maria ; Comas-Vilà, Gerard ; Neese, Frank..
Journal of the American Chemical Society. 145 (2023) 19 - p. 10604-10621 , 2023

Link: https://doi.org/10.1021/..

15

Dissecting the Molecular Origin of g-Tensor Heterogeneity a..:

Tran, Van Anh ; Teucher, Markus ; Galazzo, Laura...
The Journal of Physical Chemistry A. 127 (2023) 31 - p. 6447-6466 , 2023

Link: https://doi.org/10.1021/..