E-LIB Suche - Ergebnisse für: Hostaš, Jiří

1

Active‐learning for global optimization of Ni‐Ceria nanopar..:

Barrios Herrera, Lizandra ; Lourenço, Maicon Pierre ; Hostaš, Jiří...
Journal of Computational Chemistry. 45 (2024) 19 - p. 1643-1656 , 2024

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

2

Reinforcement learning for in silico determination of adsor..:

Lourenço, Maicon Pierre ; Hostaš, Jiří ; Bellinger, Colin..
Journal of Computational Chemistry. 45 (2024) 15 - p. 1289-1302 , 2024

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

3

How important is the amount of exact exchange for spin-stat..:

Hostaš, Jiří ; Pérez-Becerra, Kevin O. ; Calaminici, Patrizia...
The Journal of Chemical Physics. 159 (2023) 18 - p. , 2023

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

4

GAMaterial—A genetic‐algorithm software for material design..:

Lourenço, Maicon Pierre ; Hostaš, Jiří ; Herrera, Lizandra Barrios...
Journal of Computational Chemistry. 44 (2022) 7 - p. 814-823 , 2022

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

5

Automatic structural elucidation of vacancies in materials ..:

Lourenço, Maicon Pierre ; Herrera, Lizandra Barrios ; Hostaš, Jiří...
Physical Chemistry Chemical Physics. 24 (2022) 41 - p. 25227-25239 , 2022

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

6

A new active learning approach for adsorbate–substrate stru..:

Lourenço, Maicon Pierre ; Herrera, Lizandra Barrios ; Hostaš, Jiří...
Journal of Molecular Modeling. 28 (2022) 6 - p. , 2022

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

7

Taking the multiplicity inside the loop: active learning fo..:

Lourenço, Maicon Pierre ; Herrera, Lizandra Barrios ; Hostaš, Jiří...
Theoretical Chemistry Accounts. 140 (2021) 8 - p. , 2021

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

8

A new active learning approach for global optimization of a..:

Lourenço, Maicon Pierre ; Galvão, Breno R. L. ; Barrios Herrera, Lizandra...
Theoretical Chemistry Accounts. 140 (2021) 6 - p. , 2021

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

9

Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles:

Hostaš, Jiří ; Tchagang, Alain ; Lourenço, Maicon Pierre..
Theoretical Chemistry Accounts. 140 (2021) 4 - p. , 2021

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

10

Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/M..:

Ahmadi, Shideh ; Barrios Herrera, Lizandra ; Chehelamirani, Morteza...
International Journal of Quantum Chemistry. 118 (2018) 9 - p. , 2018

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

11

Unraveling the Structure–Affinity Relationship between Cucu..:

Sigwalt, David ; Šekutor, Marina ; Cao, Liping...
Journal of the American Chemical Society. 139 (2017) 8 - p. 3249-3258 , 2017

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

12

Accurate DFT-D3 Calculations in a Small Basis Set:

Hostaš, Jiří ; Řezáč, Jan
Journal of Chemical Theory and Computation. 13 (2017) 8 - p. 3575-3585 , 2017

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

13

Selective binding of choline by a phosphate-coordination-ba..:

Jia, Chuandong ; Zuo, Wei ; Yang, Dong...
Nature Communications. 8 (2017) 1 - p. , 2017

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

14

A Nexus between Theory and Experiment: Non‐Empirical Quantu..:

Hostaš, Jiří ; Sigwalt, David ; Šekutor, Marina...
Chemistry – A European Journal. 22 (2016) 48 - p. 17226-17238 , 2016

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

15

Experimental and Theoretical Study for the Assessment of th..:

Rai, Sunil K. ; Singh, Praveen ; Kumar, Ranjeet...
Crystal Growth & Design. 16 (2016) 3 - p. 1176-1180 , 2016

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