E-LIB Suche - Ergebnisse für: Stuyver, L.

1

Data-Efficient, Chemistry-Aware Machine Learning Prediction..:

Keto, Angus ; Guo, Taicheng ; Underdue, Morgan...
Journal of the American Chemical Society. 146 (2024) 23 - p. 16052-16061 , 2024

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

2

Combining component screening, machine learning and molecul..:

Zhang, Boxue ; Zeng, Huaibiao ; Yin, Haomiao...
Energy & Environmental Science. 17 (2024) 15 - p. 5532-5541 , 2024

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

3

Repurposing quantum chemical descriptor datasets for on-the..:

Alfonso-Ramos, Javier E. ; Neeser, Rebecca M. ; Stuyver, Thijs
Digital Discovery. 3 (2024) 5 - p. 919-931 , 2024

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

4

Differentiation of chloromethcathinone (CMC) isomers: The n..:

van Beek, Annique ; Stuyver, Laura I. ; Mes, Emile M...
Forensic Chemistry. 40 (2024) - p. 100599 , 2024

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

5

Developing biomarker assays to accelerate tuberculosis drug..:

Gillespie, Stephen H ; DiNardo, Andrew R ; Georghiou, Sophia B...
The Lancet Microbe. , 2024

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

6

TS‐tools: Rapid and automated localization of transition st..:

Stuyver, Thijs
Journal of Computational Chemistry. , 2024

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

7

log- and xyz-files for the TS-tools project:

Thijs Stuyver
doi:10.6084/m9.figshare.25043918.v3. , 2024

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

8

log- and xyz-files for the TS-tools project:

Thijs Stuyver
doi:10.6084/m9.figshare.25043918.v3. , 2024

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

9

DFT_data.zip:

Thijs Stuyver
doi:10.6084/m9.figshare.24970380.v1. , 2024

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

10

Designed Local Electric Fields─Promising Tools for Enzyme E..:

Siddiqui, Shakir Ali ; Stuyver, Thijs ; Shaik, Sason.
JACS Au. 3 (2023) 12 - p. 3259-3269 , 2023

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

11

QMugs 1.1: Quantum mechanical properties of organic compoun..:

Neeser, Rebecca M. ; Isert, Clemens ; Stuyver, Thijs..
Chemical Data Collections. 46 (2023) - p. 101040 , 2023

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

12

Reaction profiles for quantum chemistry-computed [3 + 2] cy..:

Stuyver, Thijs ; Jorner, Kjell ; Coley, Connor W.
Scientific Data. 10 (2023) 1 - p. , 2023

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

13

Combining Molecular Quantum Mechanical Modeling and Machine..:

Casetti, Nicholas ; Alfonso‐Ramos, Javier E. ; Coley, Connor W..
Chemistry – A European Journal. 29 (2023) 60 - p. , 2023

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

14

Machine Learning‐Guided Computational Screening of New Cand..:

Stuyver, Thijs ; Coley, Connor W.
Chemistry – A European Journal. 29 (2023) 28 - p. , 2023

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

15

Voltage-driven control of single-molecule keto-enol equilib..:

Tang, Chun ; Stuyver, Thijs ; Lu, Taige...
Nature Communications. 14 (2023) 1 - p. , 2023

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