E-LIB Suche - Ergebnisse für: Ratcliff, Laura E.

1

Revealing the Bonding Nature and Electronic Structure of Ea..:

Kalha, Curran ; Ratcliff, Laura E. ; Colombi, Giorgio...
PRX Energy. 3 (2024) 1 - p. , 2024

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

2

Exploratory data science on supercomputers for quantum mech..:

Dawson, William ; Beal, Louis ; Ratcliff, Laura E...
Electronic Structure. , 2024

Link: https://doi.org/10.1088/..

3

Complexity reduction in density functional theory: Locality..:

Dawson, William ; Kawashima, Eisuke ; Ratcliff, Laura E....
The Journal of Chemical Physics. 158 (2023) 16 - p. , 2023

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

4

Roadmap on electronic structure codes in the exascale era:

Gavini, Vikram ; Baroni, Stefano ; Blum, Volker...
Modelling and Simulation in Materials Science and Engineering. 31 (2023) 6 - p. 063301 , 2023

Link: https://doi.org/10.1088/..

5

Rapid laser-induced low temperature crystallization of ther..:

Basso, Maria ; Colusso, Elena ; Carraro, Chiara...
Applied Surface Science. 631 (2023) - p. 157507 , 2023

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

6

Transition-Based Constrained DFT for the Robust and Reliabl..:

Stella, Martina ; Thapa, Kritam ; Genovese, Luigi.
Journal of Chemical Theory and Computation. 18 (2022) 5 - p. 3027-3038 , 2022

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

7

Probing disorder in 2CzPN using core and valence states:

Fernando, Nathalie K. ; Stella, Martina ; Dawson, William...
Physical Chemistry Chemical Physics. 24 (2022) 38 - p. 23329-23339 , 2022

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

8

Tackling Disorder in γ‐Ga2O3:

Ratcliff, Laura E. ; Oshima, Takayoshi ; Nippert, Felix...
Advanced Materials. 34 (2022) 37 - p. , 2022

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

9

Structural and Electronic Effects of X-ray Irradiation on P..:

Fernando, Nathalie K. ; Cairns, Andrew B. ; Murray, Claire A....
The Journal of Physical Chemistry A. 125 (2021) 34 - p. 7473-7488 , 2021

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

10

Exploring metastable states in UO2 using hybrid functionals..:

Ratcliff, Laura E ; Genovese, Luigi ; Park, Hyowon..
Journal of Physics: Condensed Matter. 34 (2021) 9 - p. 094003 , 2021

Link: https://doi.org/10.1088/..

11

Multi-phonon proton transfer pathway in a molecular organic..:

Okenyi, Matthew T. O. ; Ratcliff, Laura E. ; Walsh, Aron
Physical Chemistry Chemical Physics. 23 (2021) 4 - p. 2885-2890 , 2021

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

12

Density functional theory calculations of large systems: In..:

Dawson, William ; Degomme, Augustin ; Stella, Martina...
WIREs Computational Molecular Science. 12 (2021) 3 - p. , 2021

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

13

Flexibilities of wavelets as a computational basis set for ..:

Ratcliff, Laura E. ; Dawson, William ; Fisicaro, Giuseppe...
The Journal of Chemical Physics. 152 (2020) 19 - p. , 2020

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

14

Predicting Core Level Photoelectron Spectra of Amino Acids ..:

Pi, Jo M. ; Stella, Martina ; Fernando, Nathalie K....
The Journal of Physical Chemistry Letters. 11 (2020) 6 - p. 2256-2262 , 2020

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

15

A combined density functional theory and x-ray photoelectro..:

Regoutz, Anna ; Wolinska, Marta S ; Fernando, Nathalie K.
Electronic Structure. 2 (2020) 4 - p. 044005 , 2020

Link: https://doi.org/10.1088/..