E-LIB Suche - Ergebnisse für: Skylaris, Chris-Kriton

1

Conformational Analysis of 1,3-Difluorinated Alkanes:

Poole, William G. ; Peron, Florent ; Fox, Stephen J....
The Journal of Organic Chemistry. 89 (2024) 12 - p. 8789-8803 , 2024

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

2

Bridging the size gap between experiment and theory: large-..:

Kordatos, Apostolos ; Mohammed, Khaled ; Vakili, Reza...
RSC Advances. 14 (2024) 38 - p. 27799-27808 , 2024

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

3

An Electronic Structure Investigation of PEDOT with AlCl4− ..:

Craig, Ben ; Townsend, Peter ; de Leon, Carlos Ponce..
Polymers. 16 (2024) 10 - p. 1376 , 2024

Link: https://doi.org/10.3390/..

4

Computing Viscosities of Mixtures of Ester-Based Lubricants..:

Sarpa, Davide ; Mathas, Dimitrios ; Bakolas, Vasilios...
The Journal of Physical Chemistry B. 127 (2023) 11 - p. 2587-2594 , 2023

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

5

Using molecular dynamics to simulate realistic structures o..:

Gibbon, Catriona ; Di Pietro, Poppy ; Storr, Mark..
Physical Chemistry Chemical Physics. 25 (2023) 4 - p. 3190-3198 , 2023

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

6

A Workflow for Identifying Viable Crystal Structures with P..:

Holland, Julian ; Demeyere, Tom ; Bhandari, Arihant...
The Journal of Physical Chemistry Letters. 14 (2023) 45 - p. , 2023

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

7

Calculating shear viscosity with confined non-equilibrium m..:

Mathas, Dimitrios ; Sarpa, Davide ; Holweger, Walter...
RSC Advances. 13 (2023) 48 - p. 33994-34002 , 2023

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

8

Linear-scaling density functional theory (DFT) simulations ..:

Anwar, Nabeel ; Harker, Robert M. ; Storr, Mark T...
Computational Materials Science. 229 (2023) - p. 112396 , 2023

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

9

Does a Machine-Learned Potential Perform Better Than an Opt..:

Morado, João ; Mortenson, Paul N. ; Nissink, J. Willem M...
Journal of Chemical Information and Modeling. 63 (2023) 9 - p. 2810-2827 , 2023

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

10

Energy decomposition analysis method for metallic systems:

Chen, Han ; Skylaris, Chris-Kriton
Physical Chemistry Chemical Physics. 24 (2022) 3 - p. 1702-1711 , 2022

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

11

Li nucleation on the graphite anode under potential control..:

Bhandari, Arihant ; Peng, Chao ; Dziedzic, Jacek...
Journal of Materials Chemistry A. 10 (2022) 21 - p. 11426-11436 , 2022

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

12

BRD4: quantum mechanical protein–ligand binding free energi..:

Gundelach, Lennart ; Fox, Thomas ; Tautermann, Christofer S..
Physical Chemistry Chemical Physics. 24 (2022) 41 - p. 25240-25249 , 2022

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

13

Materials and Molecular Modeling at the Exascale:

Keal, Thomas W. ; Elena, Alin-Marin ; Sokol, Alexey A....
Computing in Science & Engineering. 24 (2022) 1 - p. 36-45 , 2022

Link: https://doi.org/10.1109/..

14

Ab initio study of lithium intercalation into a graphite na..:

Holland, Julian ; Bhandari, Arihant ; Kramer, Denis...
Materials Advances. 3 (2022) 23 - p. 8469-8484 , 2022

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

15

Understanding Adsorption of Organics on Pt(111) in the Aque..:

Bramley, Gabriel A. ; Nguyen, Manh-Thuong ; Glezakou, Vassiliki-Alexandra..
Journal of Chemical Theory and Computation. 18 (2022) 3 - p. 1849-1861 , 2022

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