E-LIB Suche - Ergebnisse für: Shee, James

1

On the notion of strong correlation in electronic structure..:

Ganoe, Brad ; Shee, James
Faraday Discussions. , 2024

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

2

Say NO to Optimization: A Nonorthogonal Quantum Eigensolver:

Baek, Unpil ; Hait, Diptarka ; Shee, James...
PRX Quantum. 4 (2023) 3 - p. , 2023

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

3

Optimizing the regularization in size-consistent second-ord..:

Carter-Fenk, Kevin ; Shee, James ; Head-Gordon, Martin
The Journal of Chemical Physics. 159 (2023) 17 - p. , 2023

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

4

Toward Benchmark-Quality Ab Initio Predictions for 3d Trans..:

Neugebauer, Hagen ; Vuong, Hung T. ; Weber, John L....
Journal of Chemical Theory and Computation. , 2023

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

5

On the potentially transformative role of auxiliary-field q..:

Shee, James ; Weber, John L. ; Reichman, David R...
The Journal of Chemical Physics. 158 (2023) 14 - p. , 2023

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

6

Indolo[2,3-b]quinoxaline as a Low Reduction Potential and H..:

Zhang, Wenhao ; Walser-Kuntz, Ryan ; Tracy, Jacob S....
Journal of the American Chemical Society. 145 (2023) 34 - p. 18877-18887 , 2023

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

7

Bridging physical intuition and hardware efficiency for cor..:

Motta, Mario ; Sung, Kevin J. ; Whaley, K. Birgitta..
Chemical Science. 14 (2023) 40 - p. 11213-11227 , 2023

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

8

Caught in the act: real-time observation of the solvent res..:

Hoberg, Claudius ; Talbot, Justin J. ; Shee, James...
Chemical Science. 14 (2023) 15 - p. 4048-4058 , 2023

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

9

Calculation of Metallocene Ionization Potentials via Auxili..:

Rudshteyn, Benjamin ; Weber, John L. ; Coskun, Dilek...
Journal of Chemical Theory and Computation. 18 (2022) 5 - p. 2845-2862 , 2022

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

10

Revisiting the Orbital Energy-Dependent Regularization of O..:

Rettig, Adam ; Shee, James ; Lee, Joonho.
Journal of Chemical Theory and Computation. 18 (2022) 9 - p. 5382-5392 , 2022

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

11

Concerted Electron-Nuclear Motion in Proton-Coupled Electro..:

Arsenault, Eric A. ; Guerra, Walter D. ; Shee, James...
The Journal of Physical Chemistry Letters. 13 (2022) 20 - p. 4479-4485 , 2022

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

12

A Localized-Orbital Energy Evaluation for Auxiliary-Field Q..:

Weber, John L. ; Vuong, Hung ; Devlaminck, Pierre A....
Journal of Chemical Theory and Computation. 18 (2022) 6 - p. 3447-3459 , 2022

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

13

In silico prediction of annihilators for triplet–triplet an..:

Weber, John L. ; Churchill, Emily M. ; Jockusch, Steffen...
Chemical Science. 12 (2021) 3 - p. 1068-1079 , 2021

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

14

Electron–Nuclear Dynamics Accompanying Proton-Coupled Elect..:

Yoneda, Yusuke ; Mora, S. Jimena ; Shee, James...
Journal of the American Chemical Society. 143 (2021) 8 - p. 3104-3112 , 2021

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

15

Revealing the nature of electron correlation in transition ..:

Shee, James ; Loipersberger, Matthias ; Hait, Diptarka..
The Journal of Chemical Physics. 154 (2021) 19 - p. , 2021

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