E-LIB Suche - Ergebnisse für: Hruska, Eugen

1

Contributors:

, In: Quantum Chemistry in the Age of Machine Learning,

Afzal, Mohammad Atif Faiz ; Barbatti, Mario ; Battaglia, Stefano... - p. xi-xiv , 2023

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

2

Δ-Machine learning for quantum chemistry prediction of solu..:

Chen, Xu ; Li, Pinyuan ; Hruska, Eugen.
Physical Chemistry Chemical Physics. 25 (2023) 19 - p. 13417-13428 , 2023

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

3

Machine learning: An overview:

, In: Quantum Chemistry in the Age of Machine Learning,

Hruska, Eugen ; Liu, Fang - p. 135-151 , 2023

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

4

Bridging the Experiment-Calculation Divide: Machine Learnin..:

Hruska, Eugen ; Gale, Ariel ; Liu, Fang
Journal of Chemical Theory and Computation. 18 (2022) 2 - p. 1096-1108 , 2022

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

5

AutoSolvate: A toolkit for automating quantum chemistry des..:

Hruska, Eugen ; Gale, Ariel ; Huang, Xiao.
The Journal of Chemical Physics. 156 (2022) 12 - p. , 2022

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

6

Quantum chemistry for molecules at extreme pressure on grap..:

Gale, Ariel ; Hruska, Eugen ; Liu, Fang
The Journal of Chemical Physics. 154 (2021) 24 - p. , 2021

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

7

Extensible and Scalable Adaptive Sampling on Supercomputers:

Hruska, Eugen ; Balasubramanian, Vivekanandan ; Lee, Hyungro..
Journal of Chemical Theory and Computation. 16 (2020) 12 - p. 7915-7925 , 2020

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

8

Quantitative comparison of adaptive sampling methods for pr..:

Hruska, Eugen ; Abella, Jayvee R. ; Nüske, Feliks..
The Journal of Chemical Physics. 149 (2018) 24 - p. , 2018

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

9

Extensible and Scalable Adaptive Sampling on Supercomputers:

Hruska, Eugen ; Balasubramanian, Vivekanandan ; Lee, Hyungro..
http://arxiv.org/abs/1907.06954. , 2019

Link: http://arxiv.org/abs/190..

10

ExTASY: Scalable and Flexible Coupling of MD Simulations an..:

Balasubramanian, Vivekanandan ; Bethune, Iain ; Shkurti, Ardita...
http://arxiv.org/abs/1606.00093. , 2016

Link: http://arxiv.org/abs/160..

11

Ground truth explanation dataset for chemical property pred..:

Eugen Hruska (14044176) ; Liang Zhao (14243218) ; Fang Liu (14243213)
https://figshare.com/articles/dataset/Ground_truth_explanation_dataset_for_chemical_property_prediction_on_molecular_graphs/21706829. , 2022

Link: https://doi.org/10.6084/..

12

Quantum Chemistry for Molecules at Extreme Pressure on Grap..:

Ariel Gale (10747227) ; Eugen Hruska (10747230) ; Fang Liu (6581321)
https://figshare.com/articles/preprint/Quantum_Chemistry_for_Molecules_at_Extreme_Pressure_on_Graphical_Processing_Units_Implementation_of_Extreme_Pressure_Polarizable_Continuum_Model/14538576. , 2021

Link: https://doi.org/10.26434..

13

Bridging the Experiment-Calculation Divide: Machine Learnin..:

Eugen Hruska (9624257) ; Ariel Gale (11918251) ; Fang Liu (13271)
https://figshare.com/articles/dataset/Bridging_the_Experiment-Calculation_Divide_Machine_Learning_Corrections_to_Redox_Potential_Calculations_in_Implicit_and_Explicit_Solvent_Models/17999869. , 1753

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

14

Bridging the Experiment-Calculation Divide: Machine Learnin..:

Eugen Hruska (9624257) ; Ariel Gale (11918251) ; Fang Liu (13271)
https://figshare.com/articles/journal_contribution/Bridging_the_Experiment-Calculation_Divide_Machine_Learning_Corrections_to_Redox_Potential_Calculations_in_Implicit_and_Explicit_Solvent_Models/17999866. , 1753

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