Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials by Yates, JR, Pickard, C, Mauri, F

Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation by Yates, JR, Pickard, C, Payne, M, Mauri, F

A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems. by Joyce, SA, Yates, JR, Pickard, C, Mauri, F

A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen. by Yates, JR, Dobbins, SE, Pickard, C, Mauri, F, Ghi, P, Harris, R

An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy. by Yates, JR, Pham, T, Pickard, C, Mauri, F, Amado, A, Gil, A, Brown, S

Theoretical investigation of oxygen-17 NMR shielding and electric field gradients in glutamic acid polymorphs by Yates, JR, Pickard, C, Payne, M, Dupree, R, Profeta, M, Mauri, F

Theoretical investigation of moganite by Hantsch, U, Winkler, B, Pickard, C, Gale, J, Warren, M, Milman, V, Mauri, F

Integrated analysis of multiple receptor tyrosine kinases identifies Axl as a therapeutic target and mediator of resistance to sorafenib in hepatocellular carcinoma by Pinato, D, Brown, M, Trousil, S, Aboagye, E, Beaumont, J, Zhang, H, Coley, H, Mauri, F, Sharma, R

Expression of bcl-2 protein predicts efficacy of adjuvant treatments in operable node-positive breast cancer. by Gasparini, G, Barbareschi, M, Doglioni, C, Palma, P, Mauri, F, Boracchi, P, Bevilacqua, P, Caffo, O, Morelli, L, Verderio, P

First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view. by Bonhomme, C, Gervais, C, Babonneau, F, Coelho, C, Pourpoint, F, Azaïs, T, Ashbrook, SE, Griffin, J, Yates, J, Mauri, F, Pickard, C

Epigenetic potentiation of somatostatin-2 by guadecitabine in neuroendocrine neoplasias as a novel method to allow delivery of peptide receptor radiotherapy by Evans, JS, Beaumont, J, Braga, M, Masrour, N, Mauri, F, Beckley, A, Butt, S, Karali, CS, Cawthorne, C, Archibald, S, Aboagye, EO, Sharma, R

Complete (1)H resonance assignment of beta-maltose from (1)H-(1)H DQ-SQ CRAMPS and (1)H (DQ-DUMBO)-(13)C SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW ca... by Webber, A, Elena, B, Griffin, J, Yates, JR, Pham, T, Mauri, F, Pickard, C, Gil, A, Stein, R, Lesage, A, Emsley, L, Brown, S

LARP1 post-transcriptionally regulates mTOR and contributes to cancer progression by Blagden, S, Bushell, M, Willis, A, Mura, M, Hopkins, T, Michael, T, Abd-Latip, N, Curry, E, Weir, J, Aboagye, E, Sturge, J, Jameson, C, Mauri, F

New perspectives in the PAW/GIPAW approach: J(P-O-Si) coupling constants, antisymmetric parts of shift tensors and NQR predictions. by Bonhomme, C, Gervais, C, Coelho, C, Pourpoint, F, Azaïs, T, Bonhomme-Coury, L, Babonneau, F, Jacob, G, Ferrari, M, Canet, D, Yates, JR, Pickard, C, Joyce, SA, Mauri, F, Massiot, D

Advanced capabilities for materials modelling with Quantum ESPRESSO by Giannozzi, P, Andreussi, O, Brumme, T, Bunau, O, Buongiorno Nardelli, M, Calandra, M, Car, R, Cavazzoni, C, Ceresoli, D, Cococcioni, M, Colonna, N, Carnimeo, I, Dal Corso, A, de Gironcoli, S, Delugas, P, DiStasio, R, Ferretti, A, Floris, A, Fratesi, G, Fugallo, G, Gebauer, R, Gerstmann, U, Giustino, F, Gorni, T, Jia, J, Kawamura, M, Ko, H, Kokalj, A, Küçükbenli, E, Lazzeri, M, Marsili, M, Marzari, N, Mauri, F, Nguyen, N, Nguyen, H, Otero-de-la-Roza, A, Paulatto, L, Poncé, S, Rocca, D, Sabatini, R, Santra, B, Schlipf, M, Seitsonen, A, Smogunov, A, Timrov, I, Thonhauser, T, Umari, P, Vast, N, Wu, X, Baroni, S