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Head-Gordon, Teresa
743  Ergebnisse:
Personensuche X
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1

The role of charge in microdroplet redox chemistry:

Heindel, Joseph P. ; LaCour, R. Allen ; Head-Gordon, Teresa
Nature Communications.  15 (2024)  1 - p. , 2024
Link: https://doi.org/10.1038/..
 
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2

Mining for Potent Inhibitors through Artificial Intelligenc..:

Li, Jie ; Zhang, Oufan ; Sun, Kunyang...
Journal of Chemical Information and Modeling.  , 2024
Link: https://doi.org/10.1021/..
 
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3

Highly Accurate Prediction of NMR Chemical Shifts from Low-..:

Li, Jie ; Liang, Jiashu ; Wang, Zhe...
Journal of Chemical Theory and Computation.  , 2024
Link: https://doi.org/10.1021/..
 
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4

Simple and Accurate One-Body Energy and Dipole Moment Surfa..:

Sami, Selim ; LaCour, R. Allen ; Heindel, Joseph P..
The Journal of Physical Chemistry Letters.  15 (2024)  26 - p. 6712-6721 , 2024
Link: https://doi.org/10.1021/..
 
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5

A Curated Rotamer Library for Common Post-Translational Mod..:

Zhang, Oufan ; Naik, Shubhankar A ; Liu, Zi Hao...
Bioinformatics.  , 2024
Link: https://doi.org/10.1093/..
 
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6

Learning to evolve structural ensembles of unfolded and dis..:

Zhang, Oufan ; Haghighatlari, Mojtaba ; Li, Jie...
The Journal of Chemical Physics.  158 (2023)  17 - p. , 2023
Link: https://doi.org/10.1063/..
 
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7

Using machine learning to go beyond potential energy surfac..:

Guan, Xingyi ; Heindel, Joseph P. ; Ko, Taehee..
Nature Computational Science.  , 2023
Link: https://doi.org/10.1038/..
 
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8

The Good, the Bad, and the Ugly: Pseudopotential Inconsiste..:

Rossomme, Elliot ; Cunha, Leonardo A. ; Li, Wanlu...
Journal of Chemical Theory and Computation.  , 2023
Link: https://doi.org/10.1021/..
 
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9

Greater transferability and accuracy of norm-conserving pse..:

Li, Wan-Lu ; Chen, Kaixuan ; Rossomme, Elliot..
Chemical Science.  14 (2023)  39 - p. 10934-10943 , 2023
Link: https://doi.org/10.1039/..
 
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10

An in-silico NMR laboratory for nuclear magnetic shieldings..:

Wong, Jonathan ; Ganoe, Brad ; Liu, Xiao...
The Journal of Chemical Physics.  158 (2023)  16 - p. , 2023
Link: https://doi.org/10.1063/..
 
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11

The birth and evolution of solvated electrons in the water:

Novelli, Fabio ; Chen, Kaixuan ; Buchmann, Adrian...
Proceedings of the National Academy of Sciences.  120 (2023)  8 - p. , 2023
Link: https://doi.org/10.1073/..
 
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12

SPyCi-PDB: A modular command-line interface forback-calcula..:

Liu, Zi Hao ; Zhang, Oufan ; Teixeira, João M. C....
Journal of Open Source Software.  8 (2023)  85 - p. 4861 , 2023
Link: https://doi.org/10.21105..
 
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13

Efficient Calculation of NMR Shielding Constants Using Comp..:

Liang, Jiashu ; Wang, Zhe ; Li, Jie...
Journal of Chemical Theory and Computation.  19 (2023)  2 - p. 514-523 , 2023
Link: https://doi.org/10.1021/..
 
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14

Force Decomposition Analysis: A Method to Decompose Intermo..:

Aldossary, Abdulrahman ; Gimferrer, Martí ; Mao, Yuezhi...
The Journal of Physical Chemistry A.  127 (2023)  7 - p. 1760-1774 , 2023
Link: https://doi.org/10.1021/..
 
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15

Intra-cluster Charge Migration upon Hydration of Protonated..:

Khuu, Thien ; Schleif, Tim ; Mohamed, Ahmed...
The Journal of Physical Chemistry A.  127 (2023)  36 - p. 7501-7509 , 2023
Link: https://doi.org/10.1021/..
 
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