E-LIB Suche - Ergebnisse für: Repisky, Michal

1

Accurate Relativistic Real-Time Time-Dependent Density Func..:

Moitra, Torsha ; Konecny, Lukas ; Kadek, Marius..
The Journal of Physical Chemistry Letters. 14 (2023) 7 - p. 1714-1724 , 2023

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

2

Cost-Efficient High-Resolution Linear Absorption Spectra th..:

Hauge, Eirill ; Kristiansen, Håkon Emil ; Konecny, Lukas...
Journal of Chemical Theory and Computation. 19 (2023) 21 - p. 7764-7775 , 2023

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

3

Exact Two-Component TDDFT with Simple Two-Electron Picture-..:

Konecny, Lukas ; Komorovsky, Stanislav ; Vicha, Jan..
The Journal of Physical Chemistry A. 127 (2023) 5 - p. 1360-1376 , 2023

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

4

Band structures and Z2 invariants of two-dimensional transi..:

Kadek, Marius ; Wang, Baokai ; Joosten, Marc...
Physical Review Materials. 7 (2023) 6 - p. , 2023

Link: https://doi.org/10.1103/..

5

Exact two-component Hamiltonians for relativistic quantum c..:

Knecht, Stefan ; Repisky, Michal ; Jensen, Hans Jørgen Aagaard.
The Journal of Chemical Physics. 157 (2022) 11 - p. , 2022

Link: https://doi.org/10.1063/..

6

The four-component DFT method for the calculation of the EP..:

Misenkova, Debora ; Lemken, Florian ; Repisky, Michal...
The Journal of Chemical Physics. 157 (2022) 16 - p. , 2022

Link: https://doi.org/10.1063/..

7

Accurate X-ray Absorption Spectra near L- and M-Edges from ..:

Konecny, Lukas ; Vicha, Jan ; Komorovsky, Stanislav..
Inorganic Chemistry. 61 (2021) 2 - p. 830-846 , 2021

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

8

Generalization of Intrinsic Orbitals to Kramers-Paired Quat..:

Senjean, Bruno ; Sen, Souloke ; Repisky, Michal..
Journal of Chemical Theory and Computation. 17 (2021) 3 - p. 1337-1354 , 2021

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

9

Supramolecular Coronation of Platinum(II) Complexes by Macr..:

Sojka, Martin ; Chyba, Jan ; Paul, Shib Shankar...
Inorganic Chemistry. 60 (2021) 23 - p. 17911-17925 , 2021

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

10

Implementation of Relativistic Coupled Cluster Theory for M..:

Pototschnig, Johann V. ; Papadopoulos, Anastasios ; Lyakh, Dmitry I....
Journal of Chemical Theory and Computation. 17 (2021) 9 - p. 5509-5529 , 2021

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

11

First-Principles Calculation of 1H NMR Chemical Shifts of C..:

Castro, Abril C. ; Balcells, David ; Repisky, Michal..
Inorganic Chemistry. 59 (2020) 23 - p. 17509-17518 , 2020

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

12

NMR absolute shielding scales and nuclear magnetic dipole m..:

Antušek, Andrej ; Repisky, Michal
Physical Chemistry Chemical Physics. 22 (2020) 13 - p. 7065-7076 , 2020

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

13

NMR Spin–Spin Coupling Constants Derived from Relativistic ..:

Komorovsky, Stanislav ; Jakubowska, Katarzyna ; Świder, Paweł..
The Journal of Physical Chemistry A. 124 (2020) 25 - p. 5157-5169 , 2020

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

14

ReSpect: Relativistic spectroscopy DFT program package:

Repisky, Michal ; Komorovsky, Stanislav ; Kadek, Marius...
The Journal of Chemical Physics. 152 (2020) 18 - p. , 2020

Link: https://doi.org/10.1063/..

15

Relativistic four-component linear damped response TDDFT fo..:

Konecny, Lukas ; Repisky, Michal ; Ruud, Kenneth.
The Journal of Chemical Physics. 151 (2019) 19 - p. , 2019

Link: https://doi.org/10.1063/..