E-LIB Suche - Ergebnisse für: Marsalek, Ondrej

1

Reducing the Cost of Neural Network Potential Generation fo..:

Brezina, Krystof ; Beck, Hubert ; Marsalek, Ondrej
Journal of Chemical Theory and Computation. 19 (2023) 19 - p. 6589-6604 , 2023

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

2

Electronic structure of the solvated benzene radical anion:

Brezina, Krystof ; Kostal, Vojtech ; Jungwirth, Pavel.
The Journal of Chemical Physics. 156 (2022) 1 - p. , 2022

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

3

Machine learning potentials for complex aqueous systems mad..:

Schran, Christoph ; Thiemann, Fabian L. ; Rowe, Patrick...
Proceedings of the National Academy of Sciences. 118 (2021) 38 - p. , 2021

Link: https://doi.org/10.1073/..

4

Persistent Homology Metrics Reveal Quantum Fluctuations and..:

Hu, Yunfeng ; Ounkham, Phonemany ; Marsalek, Ondrej...
Frontiers in Chemistry. 9 (2021) - p. , 2021

Link: https://doi.org/10.3389/..

5

Benzene Radical Anion Microsolvated in Ammonia Clusters: Mo..:

Kostal, Vojtech ; Brezina, Krystof ; Marsalek, Ondrej.
The Journal of Physical Chemistry A. 125 (2021) 26 - p. 5811-5818 , 2021

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

6

Significance Of Nuclear Quantum Effects In Hydrogen Bonded ..:

Cahlík, Aleš ; Hellerstedt, Jack ; Mendieta-Moreno, Jesús I....
ACS Nano. 15 (2021) 6 - p. 10357-10365 , 2021

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

7

Benzene Radical Anion in the Context of the Birch Reduction..:

Brezina, Krystof ; Jungwirth, Pavel ; Marsalek, Ondrej
The Journal of Physical Chemistry Letters. 11 (2020) 15 - p. 6032-6038 , 2020

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

8

Committee neural network potentials control generalization ..:

Schran, Christoph ; Brezina, Krystof ; Marsalek, Ondrej
The Journal of Chemical Physics. 153 (2020) 10 - p. , 2020

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

9

Photoelectron spectra of alkali metal–ammonia microjets: Fr..:

Buttersack, Tillmann ; Mason, Philip E. ; McMullen, Ryan S....
Science. 368 (2020) 6495 - p. 1086-1091 , 2020

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

10

Valence and Core-Level X-ray Photoelectron Spectroscopy of ..:

Buttersack, Tillmann ; Mason, Philip E. ; McMullen, Ryan S....
Journal of the American Chemical Society. 141 (2019) 5 - p. 1838-1841 , 2019

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

11

i-PI 2.0: A universal force engine for advanced molecular s..:

Kapil, Venkat ; Rossi, Mariana ; Marsalek, Ondrej...
Computer Physics Communications. 236 (2019) - p. 214-223 , 2019

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

12

Beyond Badger's Rule: The Origins and Generality of the Str..:

Boyer, Mark A. ; Marsalek, Ondrej ; Heindel, Joseph P....
The Journal of Physical Chemistry Letters. 10 (2019) 5 - p. 918-924 , 2019

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

13

The Interplay of Structure and Dynamics in the Raman Spectr..:

Morawietz, Tobias ; Marsalek, Ondrej ; Pattenaude, Shannon R....
The Journal of Physical Chemistry Letters. 9 (2018) 4 - p. 851-857 , 2018

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

14

The Quest for Accurate Liquid Water Properties from First P..:

Ruiz Pestana, Luis ; Marsalek, Ondrej ; Markland, Thomas E..
The Journal of Physical Chemistry Letters. 9 (2018) 17 - p. 5009-5016 , 2018

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

15

Corrigendum to "Unravelling the influence of quantum proton..:

Schran, Christoph ; Marsalek, Ondrej ; Markland, Thomas E.
Chemical Physics Letters. 712 (2018) - p. 215 , 2018

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