E-LIB Suche - Ergebnisse für: Dale, Stephen G.

1

Identifying and embedding transferability in data-driven re..:

Gould, Tim ; Chan, Bun ; Dale, Stephen G..
Chemical Science. , 2024

2

Size Isn't Everything: Geometric Tuning in Polycyclic Aroma..:

Scott, James M. ; Dale, Stephen G. ; McBroom, James..
The Journal of Physical Chemistry A. 128 (2024) 11 - p. 2003-2014 , 2024

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

3

Introducing Novel Materials with Diffuse Electrons for Appl..:

Jackson, Benjamin A. ; Dale, Stephen G. ; Camarasa-Gómez, María.
The Journal of Physical Chemistry C. 127 (2023) 19 - p. 9295-9308 , 2023

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

4

Single Excitation Energies Obtained from the Ensemble "HOMO..:

Gould, Tim ; Hashimi, Zahed ; Kronik, Leeor.
The Journal of Physical Chemistry Letters. 13 (2022) 10 - p. 2452-2458 , 2022

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

5

Poisoning density functional theory with benchmark sets of ..:

Gould, Tim ; Dale, Stephen G.
Physical Chemistry Chemical Physics. 24 (2022) 11 - p. 6398-6403 , 2022

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

6

Delocalization error: The greatest outstanding challenge in..:

Bryenton, Kyle R. ; Adeleke, Adebayo A. ; Dale, Stephen G..
WIREs Computational Molecular Science. 13 (2022) 2 - p. , 2022

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

7

Linear fractional charge behavior in density functional the..:

Hemmingsen, Luke O. ; Hervir, Oliver A. J. ; Dale, Stephen G.
The Journal of Chemical Physics. 156 (2022) 1 - p. , 2022

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

8

Benchmark study of DFT and composite methods for bond disso..:

Yu, Li-Juan ; Dale, Stephen G. ; Chan, Bun.
Chemical Physics. 531 (2020) - p. 110676 , 2020

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

9

Quantum Chemical Methods for Modeling Covalent Modification..:

Awoonor‐Williams, Ernest ; Isley III, William C. ; Dale, Stephen G....
Journal of Computational Chemistry. 41 (2019) 5 - p. 427-438 , 2019

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

10

Pervasive Delocalisation Error Causes Spurious Proton Trans..:

LeBlanc, Luc M. ; Dale, Stephen G. ; Taylor, Christopher R....
Angewandte Chemie International Edition. 57 (2018) 45 - p. 14906-14910 , 2018

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

11

Theoretical Descriptors of Electrides:

Dale, Stephen G. ; Johnson, Erin R.
The Journal of Physical Chemistry A. 122 (2018) 49 - p. 9371-9391 , 2018

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

12

Communication: Correct charge transfer in CT complexes from..:

Becke, Axel D. ; Dale, Stephen G. ; Johnson, Erin R.
The Journal of Chemical Physics. 148 (2018) 21 - p. , 2018

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

13

Pervasive Delocalisation Error Causes Spurious Proton Trans..:

LeBlanc, Luc M. ; Dale, Stephen G. ; Taylor, Christopher R....
Angewandte Chemie. 130 (2018) 45 - p. 15122-15126 , 2018

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

14

Density-functional description of alkalides: introducing th..:

Dale, Stephen G. ; Becke, Axel D. ; Johnson, Erin R.
Physical Chemistry Chemical Physics. 20 (2018) 41 - p. 26710-26718 , 2018

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

15

Pressure-Induced Isostructural Antiferromagnetic–Ferromagne..:

Dale, Stephen G. ; Otero-de-la-Roza, A. ; Johnson, Erin R.
The Journal of Physical Chemistry C. 122 (2018) 24 - p. 12742-12747 , 2018

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