Rules of formation of H–C–N–O compounds at high pressure and the fates of planetary ices

nork Conway, Lewis J., Pickard, Chris J., Hermann, Andreas
Argitaratua izan da Proc Natl Acad Sci U S A (2021)

Prediction of 10-fold coordinated TiO(2) and SiO(2) structures at multimegabar pressures

nork Lyle, Matthew J., Pickard, Chris J., Needs, Richard J.
Argitaratua izan da Proc Natl Acad Sci U S A (2015)

Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration

nork Deringer, Volker L., Pickard, Chris J., Proserpio, Davide M.
Argitaratua izan da Angew Chem Int Ed Engl (2020)

Mapping uncharted territory in ice from zeolite networks to ice structures

nork Engel, Edgar A., Anelli, Andrea, Ceriotti, Michele, Pickard, Chris J., Needs, Richard J.
Argitaratua izan da Nat Commun (2018)

Strong coupling superconductivity in a quasiperiodic host-guest structure

nork Brown, Philip, Semeniuk, Konstantin, Wang, Diandian, Monserrat, Bartomeu, Pickard, Chris J., Grosche, F. Malte
Argitaratua izan da Sci Adv (2018)

Random Structure Searching with Orbital-Free Density Functional Theory

nork Witt, William C., Shires, Benjamin W. B., Tan, Chuin Wei, Jankowski, Wojciech J., Pickard, Chris J.
Argitaratua izan da J Phys Chem A (2021)

Density functional theory in the solid state

nork Hasnip, Philip J., Refson, Keith, Probert, Matt I. J., Yates, Jonathan R., Clark, Stewart J., Pickard, Chris J.
Argitaratua 2014

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures

nork Drummond, N. D., Monserrat, Bartomeu, Lloyd-Williams, Jonathan H., Ríos, P. López, Pickard, Chris J., Needs, R. J.
Argitaratua izan da Nat Commun (2015)

Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite

nork Moran, Robert F., McKay, David, Pickard, Chris J., Berry, Andrew J., Griffin, John M., Ashbrook, Sharon E.
Argitaratua izan da Phys Chem Chem Phys (2016)

Anataselike Grain Boundary Structure in Rutile Titanium Dioxide

nork Schusteritsch, Georg, Ishikawa, Ryo, Elmaslmane, Abdul Razak, Inoue, Kazutoshi, McKenna, Keith P., Ikuhara, Yuichi, Pickard, Chris J.
Argitaratua izan da Nano Lett (2021)

Coexistence of plastic and partially diffusive phases in a helium-methane compound

nork Gao, Hao, Liu, Cong, Hermann, Andreas, Needs, Richard J, Pickard, Chris J, Wang, Hui-Tian, Xing, Dingyu, Sun, Jian
Argitaratua izan da Natl Sci Rev (2020)

Citrate bridges between mineral platelets in bone

nork Davies, Erika, Müller, Karin H., Wong, Wai Ching, Pickard, Chris J., Reid, David G., Skepper, Jeremy N., Duer, Melinda J.
Argitaratua 2014

A Picture of Disorder in Hydrous Wadsleyite—Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching

nork McKay, David, Moran, Robert F., Dawson, Daniel M., Griffin, John M., Sturniolo, Simone, Pickard, Chris J., Berry, Andrew J., Ashbrook, Sharon E.
Argitaratua izan da J Am Chem Soc (2019)

Polyhydride CeH(9) with an atomic-like hydrogen clathrate structure

nork Li, Xin, Huang, Xiaoli, Duan, Defang, Pickard, Chris J., Zhou, Di, Xie, Hui, Zhuang, Quan, Huang, Yanping, Zhou, Qiang, Liu, Bingbing, Cui, Tian
Argitaratua izan da Nat Commun (2019)

Synthesis of sodium polyhydrides at high pressures

nork Struzhkin, Viktor V., Kim, Duck Young, Stavrou, Elissaios, Muramatsu, Takaki, Mao, Ho-kwang, Pickard, Chris J., Needs, Richard J., Prakapenka, Vitali B., Goncharov, Alexander F.
Argitaratua izan da Nat Commun (2016)

Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces**

nork Nicholls, Rebecca J, Ni, Na, Lozano-Perez, Sergio, London, Andrew, McComb, David W, Nellist, Peter D, Grovenor, Chris RM, Pickard, Chris J, Yates, Jonathan R
Argitaratua izan da Adv Eng Mater (2015)

Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data

nork Zilka, Miri, Dudenko, Dmytro V., Hughes, Colan E., Williams, P. Andrew, Sturniolo, Simone, Franks, W. Trent, Pickard, Chris J., Yates, Jonathan R., Harris, Kenneth D. M., Brown, Steven P.
Argitaratua izan da Phys Chem Chem Phys (2017)

Pressure‐Tuneable Visible‐Range Band Gap in the Ionic Spinel Tin Nitride

nork Kearney, John S. C., Graužinytė, Miglė, Smith, Dean, Sneed, Daniel, Childs, Christian, Hinton, Jasmine, Park, Changyong, Smith, Jesse S., Kim, Eunja, Fitch, Samuel D. S., Hector, Andrew L., Pickard, Chris J., Flores‐Livas, José A., Salamat, Ashkan
Argitaratua izan da Angew Chem Int Ed Engl (2018)

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

nork Bardwell, David A., Adjiman, Claire S., Arnautova, Yelena A., Bartashevich, Ekaterina, Boerrigter, Stephan X. M., Braun, Doris E., Cruz-Cabeza, Aurora J., Day, Graeme M., Della Valle, Raffaele G., Desiraju, Gautam R., van Eijck, Bouke P., Facelli, Julio C., Ferraro, Marta B., Grillo, Damian, Habgood, Matthew, Hofmann, Detlef W. M., Hofmann, Fridolin, Jose, K. V. Jovan, Karamertzanis, Panagiotis G., Kazantsev, Andrei V., Kendrick, John, Kuleshova, Liudmila N., Leusen, Frank J. J., Maleev, Andrey V., Misquitta, Alston J., Mohamed, Sharmarke, Needs, Richard J., Neumann, Marcus A., Nikylov, Denis, Orendt, Anita M., Pal, Rumpa, Pantelides, Constantinos C., Pickard, Chris J., Price, Louise S., Price, Sarah L., Scheraga, Harold A., van de Streek, Jacco, Thakur, Tejender S., Tiwari, Siddharth, Venuti, Elisabetta, Zhitkov, Ilia K.
Argitaratua 2011

Report on the sixth blind test of organic crystal structure prediction methods

nork Reilly, Anthony M., Cooper, Richard I., Adjiman, Claire S., Bhattacharya, Saswata, Boese, A. Daniel, Brandenburg, Jan Gerit, Bygrave, Peter J., Bylsma, Rita, Campbell, Josh E., Car, Roberto, Case, David H., Chadha, Renu, Cole, Jason C., Cosburn, Katherine, Cuppen, Herma M., Curtis, Farren, Day, Graeme M., DiStasio Jr, Robert A., Dzyabchenko, Alexander, van Eijck, Bouke P., Elking, Dennis M., van den Ende, Joost A., Facelli, Julio C., Ferraro, Marta B., Fusti-Molnar, Laszlo, Gatsiou, Christina-Anna, Gee, Thomas S., de Gelder, René, Ghiringhelli, Luca M., Goto, Hitoshi, Grimme, Stefan, Guo, Rui, Hofmann, Detlef W. M., Hoja, Johannes, Hylton, Rebecca K., Iuzzolino, Luca, Jankiewicz, Wojciech, de Jong, Daniël T., Kendrick, John, de Klerk, Niek J. J., Ko, Hsin-Yu, Kuleshova, Liudmila N., Li, Xiayue, Lohani, Sanjaya, Leusen, Frank J. J., Lund, Albert M., Lv, Jian, Ma, Yanming, Marom, Noa, Masunov, Artëm E., McCabe, Patrick, McMahon, David P., Meekes, Hugo, Metz, Michael P., Misquitta, Alston J., Mohamed, Sharmarke, Monserrat, Bartomeu, Needs, Richard J., Neumann, Marcus A., Nyman, Jonas, Obata, Shigeaki, Oberhofer, Harald, Oganov, Artem R., Orendt, Anita M., Pagola, Gabriel I., Pantelides, Constantinos C., Pickard, Chris J., Podeszwa, Rafal, Price, Louise S., Price, Sarah L., Pulido, Angeles, Read, Murray G., Reuter, Karsten, Schneider, Elia, Schober, Christoph, Shields, Gregory P., Singh, Pawanpreet, Sugden, Isaac J., Szalewicz, Krzysztof, Taylor, Christopher R., Tkatchenko, Alexandre, Tuckerman, Mark E., Vacarro, Francesca, Vasileiadis, Manolis, Vazquez-Mayagoitia, Alvaro, Vogt, Leslie, Wang, Yanchao, Watson, Rona E., de Wijs, Gilles A., Yang, Jack, Zhu, Qiang, Groom, Colin R.
Argitaratua izan da Acta Crystallogr B Struct Sci Cryst Eng Mater (2016)