E-LIB Suche - Ergebnisse für: DiLabio, Gino A.

1

Non-Aufbau electronic structure in radical enzymes and cont..:

Khalilian, M. Hossein ; DiLabio, Gino A.
Chemical Science. , 2024

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

2

Bridging the Gap Between High-Level Quantum Chemical Method..:

Prasad, Viki Kumar ; Otero-de-la-Roza, Alberto ; diLabio, Gino
Machine Learning: Science and Technology. , 2024

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

3

Activation and Deactivation of Benzylic C−H Bonds Guided by..:

Sisti, Sergio ; Ioele, Fabio ; Scarchilli, Filippo...
European Journal of Organic Chemistry. 26 (2023) 37 - p. , 2023

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

4

A Single-Atom Upgrade to Polydicyclopentadiene:

Godwin, Benjamin ; Anvari, Monir H. ; Olfatbakhsh, Tina...
Macromolecules. 56 (2023) 4 - p. 1592-1600 , 2023

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

5

Accurate Potential Energy Surfaces Using Atom-Centered Pote..:

Ashani, Mahsa Nazemi ; Huang, Qinan ; Flowers, A. Mackenzie...
The Journal of Physical Chemistry A. 127 (2023) 38 - p. 8015-8024 , 2023

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

6

Fast and Accurate Quantum Mechanical Modeling of Large Mole..:

Prasad, Viki Kumar ; Otero-de-la-Roza, Alberto ; DiLabio, Gino A.
Journal of Chemical Theory and Computation. 18 (2022) 4 - p. 2208-2232 , 2022

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

7

Correction to "BH9, a New Comprehensive Benchmark Data Set ..:

Prasad, Viki Kumar ; Pei, Zhipeng ; Edelmann, Simon..
Journal of Chemical Theory and Computation. 18 (2022) 6 - p. 4041-4044 , 2022

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

8

Are we failing female and racialized academics? A Canadian ..:

Davis, Jennifer C. ; Li, Eric Ping Hung ; Butterfield, Mary Stewart...
Gender, Work & Organization. 29 (2022) 3 - p. 703-722 , 2022

Link: https://doi.org/10.1111/..

9

Small-Basis Set Density-Functional Theory Methods Corrected..:

Prasad, Viki Kumar ; Otero-de-la-Roza, Alberto ; DiLabio, Gino A.
Journal of Chemical Theory and Computation. 18 (2022) 5 - p. 2913-2930 , 2022

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

10

Minimal Basis Set Hartree–Fock Corrected with Atom-Centered..:

Tuca, Emilian ; DiLabio, Gino ; Otero-de-la-Roza, Alberto
Journal of Chemical Information and Modeling. 62 (2022) 17 - p. 4107-4121 , 2022

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

11

Electrochemical PINOylation of Methylarenes: Improving the ..:

Hoque, Md Asmaul ; Twilton, Jack ; Zhu, Jieru...
Journal of the American Chemical Society. 144 (2022) 33 - p. 15295-15302 , 2022

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

12

Bimodal Evans–Polanyi Relationships in Hydrogen Atom Transf..:

Salamone, Michela ; Galeotti, Marco ; Romero-Montalvo, Eduardo...
Journal of the American Chemical Society. 143 (2021) 30 - p. 11759-11776 , 2021

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

13

Influence of Topical Cross-Linking on Mechanical and Ballis..:

Lepage, Mathieu L. ; Takaffoli, Mahdi ; Simhadri, Chakravarthi...
ACS Applied Polymer Materials. 3 (2021) 11 - p. 6008-6018 , 2021

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

14

Dramatic relativistic and magnetic Breit effects for the su..:

Malli, Gulzari L. ; DiLabio, Gino A. ; Loveland, Walter..
Theoretical Chemistry Accounts. 140 (2021) 10 - p. , 2021

Link: https://doi.org/10.1007/..

15

BH9, a New Comprehensive Benchmark Data Set for Barrier Hei..:

Prasad, Viki Kumar ; Pei, Zhipeng ; Edelmann, Simon..
Journal of Chemical Theory and Computation. 18 (2021) 1 - p. 151-166 , 2021

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