E-LIB Suche - Ergebnisse für: Mejía-Rodríguez, Daniel

1

PTM-Psi: A Python package to facilitate the computational i..:

Cheung, Margaret S. ; Mejia-Rodriguez, Daniel ; Kim, Hoshin...
Biophysical Journal. 123 (2024) 3 - p. 354a-355a , 2024

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

2

Exploiting a derivative discontinuity estimate for accurate..:

Mejia-Rodriguez, Daniel
Electronic Structure. 6 (2024) 1 - p. 015012 , 2024

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

3

Cavity Quantum Electrodynamics Complete Active Space Config..:

Vu, Nam ; Mejia-Rodriguez, Daniel ; Bauman, Nicholas P....
Journal of Chemical Theory and Computation. 20 (2024) 3 - p. 1214-1227 , 2024

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

4

G0W0 Ionization Potentials of First-Row Transition Metal Aq..:

Mejia-Rodriguez, Daniel ; Kunitsa, Alexander A. ; Fulton, John L...
The Journal of Physical Chemistry A. 127 (2023) 46 - p. 9684-9694 , 2023

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

5

Current status of deMon2k for the investigation of the earl..:

Omar, Karwan A. ; Korsaye, Feven A. ; Tandiana, Rika...
The European Physical Journal Special Topics. , 2023

Link: https://doi.org/10.1140/..

6

NWChem: Recent and Ongoing Developments:

Mejia-Rodriguez, Daniel ; Aprà, Edoardo ; Autschbach, Jochen...
Journal of Chemical Theory and Computation. , 2023

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

7

Barriers to predictive high-throughput screening for spin-c..:

Mejía-Rodríguez, Daniel ; Albavera-Mata, Angel ; Fonseca, Eric...
Computational Materials Science. 206 (2022) - p. 111161 , 2022

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

8

Basis Set Selection for Molecular Core-Level GW Calculation:

Mejia-Rodriguez, Daniel ; Kunitsa, Alexander ; Aprà, Edoardo.
Journal of Chemical Theory and Computation. 18 (2022) 8 - p. 4919-4926 , 2022

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

9

Variational properties of auxiliary density functionals:

Mejía-Rodríguez, Daniel ; Trickey, S. B.
Theoretical Chemistry Accounts. 140 (2021) 4 - p. , 2021

Link: https://doi.org/10.1007/..

10

Scalable Molecular GW Calculations: Valence and Core Spectr:

Mejia-Rodriguez, Daniel ; Kunitsa, Alexander ; Aprà, Edoardo.
Journal of Chemical Theory and Computation. 17 (2021) 12 - p. 7504-7517 , 2021

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

11

Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Densi..:

Mejía-Rodríguez, Daniel ; Trickey, S. B.
The Journal of Physical Chemistry A. 124 (2020) 47 - p. 9889-9894 , 2020

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

12

Fully consistent density functional theory determination of..:

Hinz, Joshua ; Karasiev, Valentin V. ; Hu, S. X....
Physical Review Research. 2 (2020) 3 - p. , 2020

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

13

Multicomponent density functional theory with density fitti..:

Mejía-Rodríguez, Daniel ; de la Lande, Aurélien
The Journal of Chemical Physics. 150 (2019) 17 - p. , 2019

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

14

Range-Separated Hybrid Functionals with Variational Fitted ..:

Delesma, Francisco A. ; Geudtner, Gerald ; Mejía-Rodríguez, Daniel..
Journal of Chemical Theory and Computation. 14 (2018) 11 - p. 5608-5616 , 2018

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

15

Deorbitalization strategies for meta-generalized-gradient-a..:

Mejia-Rodriguez, Daniel ; Trickey, S. B.
Physical Review A. 96 (2017) 5 - p. , 2017

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