E-LIB Suche - Ergebnisse für: Gryn'ova, Ganna

1

Accelerated chemical science with AI:

Back, Seoin ; Aspuru-Guzik, Alán ; Ceriotti, Michele...
Digital Discovery. 3 (2024) 1 - p. 23-33 , 2024

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

2

Understanding and exploiting interfacial interactions betwe..:

Feeney, Thomas ; Petry, Julian ; Torche, Abderrezak...
Matter. 7 (2024) 6 - p. 2066-2090 , 2024

Link: https://doi.org/10.1016/..

3

Substituting density functional theory in reaction barrier ..:

Riedmiller, Kai ; Reiser, Patrick ; Bobkova, Elizaveta...
Chemical Science. 15 (2024) 7 - p. 2518-2527 , 2024

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

4

CO2 on Graphene: Benchmarking Computational Approaches to N..:

Ehlert, Christopher ; Piras, Anna ; Gryn'ova, Ganna
ACS Omega. 8 (2023) 39 - p. 35768-35778 , 2023

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

5

Engineering Host–Guest Interactions in Organic Framework Ma..:

Ernst, Michelle ; Gryn'ova, Ganna
Helvetica Chimica Acta. 106 (2023) 6 - p. , 2023

Link: https://doi.org/10.1002/..

6

Collagen breaks at weak sacrificial bonds taming its mechan..:

Rennekamp, Benedikt ; Karfusehr, Christoph ; Kurth, Markus...
Nature Communications. 14 (2023) 1 - p. , 2023

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

7

Unlocking the Potential: Predicting Redox Behavior of Organ..:

Fedorov, Rostislav ; Gryn'ova, Ganna
Journal of Chemical Theory and Computation. 19 (2023) 15 - p. 4796-4814 , 2023

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

8

Metal-Free Molecular Catalysts for the Oxygen Reduction Rea..:

Ehlert, Christopher ; Piras, Anna ; Schleicher, Juliette.
The Journal of Physical Chemistry Letters. 14 (2023) 2 - p. 476-480 , 2023

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

9

Crafting molecular architectures with guided diffusion:

Gryn'ova, Ganna
Nature Computational Science. 3 (2023) 10 - p. 821-822 , 2023

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

10

Matrix of orthogonalized atomic orbital coefficients repres..:

Llenga, Stiv ; Gryn'ova, Ganna
The Journal of Chemical Physics. 158 (2023) 21 - p. , 2023

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

11

Strength and Nature of Host‐Guest Interactions in Metal‐Org..:

Ernst, Michelle ; Gryn'ova, Ganna
ChemPhysChem. 23 (2022) 8 - p. , 2022

Link: https://doi.org/10.1002/..

12

Stereoinversion of tetrahedral p-block element hydrides:

Sigmund, Lukas M. ; Ehlert, Christopher ; Gryn'ova, Ganna.
The Journal of Chemical Physics. 156 (2022) 19 - p. , 2022

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

13

Locating Guest Molecules inside Metal–Organic Framework Por..:

Ernst, Michelle ; Poręba, Tomasz ; Gnägi, Lars.
The Journal of Physical Chemistry C. 127 (2022) 1 - p. 523-531 , 2022

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

14

New mechanism for autoxidation of polyolefins: kinetic Mont..:

De Keer, Lies ; Van Steenberge, Paul ; Reyniers, Marie-Françoise...
Polymer Chemistry. 13 (2022) 22 - p. 3304-3314 , 2022

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

15

Sensing and sensitivity: Computational chemistry of graphen..:

Piras, Anna ; Ehlert, Christopher ; Gryn'ova, Ganna
WIREs Computational Molecular Science. 11 (2021) 5 - p. , 2021

Link: https://doi.org/10.1002/..