E-LIB Suche - Ergebnisse für: Yates, Jonathan R.

1

First-Principles Band Alignments at the Si:Anatase TiO2 Int..:

Chang, Yide ; Yates, Jonathan R. ; Patrick, Christopher E.
ACS Omega. 8 (2023) 22 - p. 20138-20147 , 2023

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

2

Accurate and efficient structure factors in ultrasoft pseud..:

Shi, Benjamin X. ; Nicholls, Rebecca J. ; Yates, Jonathan R.
Physical Review B. 108 (2023) 11 - p. , 2023

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

3

Mapping of N−C Bond Formation from a Series of Crystalline ..:

Rees, Gregory J. ; Pitak, Mateusz B. ; Lari, Alberth...
Angewandte Chemie. 133 (2021) 44 - p. 24071-24077 , 2021

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

4

Mapping of N−C Bond Formation from a Series of Crystalline ..:

Rees, Gregory J. ; Pitak, Mateusz B. ; Lari, Alberth...
Angewandte Chemie International Edition. 60 (2021) 44 - p. 23878-23884 , 2021

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

5

Measuring multiple17O–13CJ-couplings in naphthalaldehydic a..:

Rees, Gregory J. ; Day, Stephen P. ; Barnsley, Kristian E....
Physical Chemistry Chemical Physics. 22 (2020) 6 - p. 3400-3413 , 2020

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

6

Automated high-throughput Wannierisation:

Vitale, Valerio ; Pizzi, Giovanni ; Marrazzo, Antimo...
npj Computational Materials. 6 (2020) 1 - p. , 2020

Link: https://doi.org/10.1038/..

7

Regularized SCAN functional:

Bartók, Albert P. ; Yates, Jonathan R.
The Journal of Chemical Physics. 150 (2019) 16 - p. , 2019

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

8

Response to "Comment on 'Regularized SCAN functional'" [J. ..:

Bartók, Albert P. ; Yates, Jonathan R.
The Journal of Chemical Physics. 151 (2019) 20 - p. , 2019

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

9

Reducing the computational cost of NMR crystallography of o..:

Thureau, Pierre ; Sturniolo, Simone ; Zilka, Miri...
Magnetic Resonance in Chemistry. 57 (2019) 5 - p. 256-264 , 2019

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

10

Weak Intermolecular CH···N Hydrogen Bonding: Determination ..:

Webber, Amy L. ; Yates, Jonathan R. ; Zilka, Miri...
The Journal of Physical Chemistry A. 124 (2019) 3 - p. 560-572 , 2019

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

11

Improving Confidence in Crystal Structure Solutions Using N..:

Tatton, Andrew S. ; Blade, Helen ; Brown, Steven P....
Crystal Growth & Design. 18 (2018) 6 - p. 3339-3351 , 2018

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

12

An NMR crystallography investigation of furosemide:

Zilka, Miri ; Yates, Jonathan R. ; Brown, Steven P.
Magnetic Resonance in Chemistry. 57 (2018) 5 - p. 191-199 , 2018

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

13

Tin chemical shift anisotropy in tin dioxide: On ambiguity ..:

Aliev, Abil E. ; Bartók, Albert P. ; Yates, Jonathan R.
Solid State Nuclear Magnetic Resonance. 89 (2018) - p. 1-10 , 2018

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

14

Exploring Systematic Discrepancies in DFT Calculations of C..:

Socha, Ondřej ; Hodgkinson, Paul ; Widdifield, Cory M...
The Journal of Physical Chemistry A. 121 (2017) 21 - p. 4103-4113 , 2017

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

15

Ab initio random structure searching of organic molecular s..:

Zilka, Miri ; Dudenko, Dmytro V. ; Hughes, Colan E....
Physical Chemistry Chemical Physics. 19 (2017) 38 - p. 25949-25960 , 2017

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