E-LIB Suche - Ergebnisse für: Aspuru-Guzik, Alan

1

Application of established computational techniques to iden..:

Nigam, AkshatKumar ; Hurley, Matthew F. D. ; Li, Fengling...
Digital Discovery. , 2024

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

2

ChemOS 2.0: An orchestration architecture for chemical self..:

Sim, Malcolm ; Vakili, Mohammad Ghazi ; Strieth-Kalthoff, Felix...
Matter. , 2024

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

3

High-Order Randomized Compiler for Hamiltonian Simulation:

Nakaji, Kouhei ; Bagherimehrab, Mohsen ; Aspuru-Guzik, Alán
PRX Quantum. 5 (2024) 2 - p. , 2024

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

4

Accelerating discovery in organic redox flow batteries:

Cao, Yang ; Aspuru-Guzik, Alán
Nature Computational Science. , 2024

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

5

Alternative CNDOL Fockians for fast and accurate descriptio..:

Montero-Cabrera, Luis A. ; Montero-Alejo, Ana L. ; Aspuru-Guzik, Alan...
The Journal of Chemical Physics. 160 (2024) 21 - p. , 2024

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

6

Chemspyd: an open-source python interface for Chemspeed rob..:

Seifrid, Martin ; Strieth-Kalthoff, Felix ; Haddadnia, Mohammad...
Digital Discovery. , 2024

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

7

Drug design on quantum computers:

Santagati, Raffaele ; Aspuru-Guzik, Alan ; Babbush, Ryan...
Nature Physics. , 2024

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

8

Computational Investigations of the Detailed Mechanism of R..:

Valverde, Danillo ; Ser, Cher Tian ; Ricci, Gaetano...
ACS Applied Materials & Interfaces. , 2024

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

9

Towards equilibrium molecular conformation generation with ..:

Volokhova, Alexandra ; Koziarski, Michał ; Hernández-García, Alex...
Digital Discovery. 3 (2024) 5 - p. 1038-1047 , 2024

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

10

Artificial Intelligence for Retrosynthetic Planning Needs B..:

Strieth-Kalthoff, Felix ; Szymkuć, Sara ; Molga, Karol...
Journal of the American Chemical Society. , 2024

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

11

Beyond molecular structure: critically assessing machine le..:

Seifrid, Martin ; Lo, Stanley ; Choi, Dylan G....
Journal of Materials Chemistry A. 12 (2024) 24 - p. 14540-14558 , 2024

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

12

Determining 3D structure from molecular formula and isotopo..:

Cheng, Austin H. ; Lo, Alston ; Miret, Santiago..
The Journal of Chemical Physics. 160 (2024) 12 - p. , 2024

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

13

Allosteric inhibition of tRNA synthetase Gln4 by N-pyrimidi..:

Puumala, Emily ; Sychantha, David ; Lach, Elizabeth...
Cell Chemical Biology. 31 (2024) 4 - p. 760-775.e17 , 2024

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

14

DELFI: a computer oracle for recommending density functiona..:

Avagliano, Davide ; Skreta, Marta ; Arellano-Rubach, Sebastian.
Chemical Science. 15 (2024) 12 - p. 4489-4503 , 2024

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

15

Ultrafast Computational Screening of Molecules with Inverte..:

Jorner, Kjell ; Pollice, Robert ; Lavigne, Cyrille.
The Journal of Physical Chemistry A. 128 (2024) 12 - p. 2445-2456 , 2024

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