Search results - ORA - Oxford University Research Archive

1 - 9 of 9

1

Journal article

Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange-correlation functionals

Yates, JR, Bartók, A
2024

2

Journal article

Wannier-function software ecosystem for materials simulations

Marrazzo, A, Beck, S, Margine, ER, et al.
2024

3

Journal article

Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT

Shi, BX, Nicholls, RJ, Yates, JR
2023-09-06

4

Journal article

Mapping of N−C bond formation from a series of crystalline peri-substituted naphthalenes by charge density and solid-state NMR methodologies

Rees, GJ, Pitak, MB, Lari, A, et al.
2021-10-01

5

Journal article

Weak intermolecular CH···N hydrogen bonding: determination of 13CH–15N hydrogen-bond mediated J couplings by solid-state NMR spectroscopy and first-principles calculations

Webber, AL, Yates, JR, Zilka, M, et al.
2019-12-27

6

Journal article

Response to “Comment on ‘Regularized SCAN functional’” [J. Chem. Phys. 151, 207101 (2019)]

Bartók, AP, Yates, JR
2019-11-26

7

Journal article

Wannier90 as a community code: new features and applications

Yates, JR, Pizzi, G, Vitale, V, et al.
2020-01-23

8

Journal article

Reproducibility in density functional theory calculations of solids

Lejaeghere, K, Bihlmayer, G, Björkman, T, et al.
2016-03-25

9

Journal article

Investigating unusual homonuclear intermolecular “through-space” J couplings in organochalcogen systems

Camacho, P, McKay, D, Dawson, DM, et al.
2016-07-17

TO TOP