E-LIB Suche - Ergebnisse für: Irle, Stephan

1

Variations in proton transfer pathways and energetics on pr..:

Yuan, Ke ; Rampal, Nikhil ; Irle, Stephan...
Journal of Colloid and Interface Science. 666 (2024) - p. 232-243 , 2024

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

2

Large-scale atomistic model construction of subbituminous a..:

Yoo, Pilsun ; Jung, Gang Seob ; Ryder, Matthew R....
Carbon. 222 (2024) - p. 118939 , 2024

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

3

Enhancing molecular design efficiency: Uniting language mod..:

Bhowmik, Debsindhu ; Zhang, Pei ; Fox, Zachary..
Patterns. 5 (2024) 4 - p. 100947 , 2024

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

4

On the role of methyl groups in the molecular architectures..:

Annamraju, Aparna ; Jung, Gang Seob ; Bhagia, Samarthya...
Fuel. 357 (2024) - p. 129976 , 2024

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

5

Mechanical properties of zeolite-templated carbons from app..:

Szilagyi, Robert K. ; Stadie, Nicholas P. ; Irle, Stephan.
Carbon. 204 (2023) - p. 2 , 2023

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

6

Multipole Expansion of Atomic Electron Density Fluctuation ..:

Vuong, Van-Quan ; Aradi, Bálint ; Niklasson, Anders M. N...
Journal of Chemical Theory and Computation. , 2023

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

7

Quantum biological insights into CRISPR-Cas9 sgRNA efficien..:

Noshay, Jaclyn M ; Walker, Tyler ; Alexander, William G...
Nucleic Acids Research. 51 (2023) 19 - p. 10147-10161 , 2023

Link: https://doi.org/10.1093/..

8

Deep learning workflow for the inverse design of molecules ..:

Yoo, Pilsun ; Bhowmik, Debsindhu ; Mehta, Kshitij...
Scientific Reports. 13 (2023) 1 - p. , 2023

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

9

Artificial neural network potentials for mechanics and frac..:

Jung, Gang Seob ; Myung, Hunjoo ; Irle, Stephan
Machine Learning: Science and Technology. 4 (2023) 3 - p. 035001 , 2023

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

10

Accelerating the density-functional tight-binding method us..:

Vuong, Van-Quan ; Cevallos, Caterina ; Hourahine, Ben...
The Journal of Chemical Physics. 158 (2023) 8 - p. , 2023

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

11

Two excited-state datasets for quantum chemical UV-vis spec..:

Lupo Pasini, Massimiliano ; Mehta, Kshitij ; Yoo, Pilsun.
Scientific Data. 10 (2023) 1 - p. , 2023

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

12

Gene Expression Programming for Quantum Computing:

Alvarez, Gonzalo ; Bennink, Ryan ; Irle, Stephan.
ACM Transactions on Quantum Computing. 4 (2023) 4 - p. 1-14 , 2023

Link: https://doi.org/10.1145/..

13

Mechanical properties of zeolite-templated carbons from app..:

Szilagyi, Robert K. ; Stadie, Nicholas P. ; Irle, Stephan.
Carbon. 203 (2023) - p. 896 , 2023

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

14

Effect of surface functional groups on MXene conductivity:

Khanal, Rabi ; Irle, Stephan
The Journal of Chemical Physics. 158 (2023) 19 - p. , 2023

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

15

Toward Quantum Chemical Free Energy Simulations of Platinum..:

Vuong, Van-Quan ; Lee, Ka Hung ; Savara, Aditya A...
Journal of Chemical Theory and Computation. , 2023

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