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Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity.

Physical review letters

Peng F, Sun Y, Pickard CJ, Needs RJ, Wu Q, Ma Y.
PMID: 28949166
Phys Rev Lett. 2017 Sep 08;119(10):107001. doi: 10.1103/PhysRevLett.119.107001. Epub 2017 Sep 08.

Room-temperature superconductivity has been a long-held dream and an area of intensive research. Recent experimental findings of superconductivity at 200 K in highly compressed hydrogen (H) sulfides have demonstrated the potential for achieving room-temperature superconductivity in compressed H-rich materials....

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Peng F, Sun Y, Pickard CJ, et al. Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity. Phys Rev Lett. 2017;119(10):107001doi: 10.1103/PhysRevLett.119.107001.
Peng, F., Sun, Y., Pickard, C. J., Needs, R. J., Wu, Q., & Ma, Y. (2017). Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity. Physical review letters, 119(10), 107001. https://doi.org/10.1103/PhysRevLett.119.107001
Peng, Feng, et al. "Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity." Physical review letters vol. 119,10 (2017): 107001. doi: https://doi.org/10.1103/PhysRevLett.119.107001
Peng F, Sun Y, Pickard CJ, Needs RJ, Wu Q, Ma Y. Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity. Phys Rev Lett. 2017 Sep 08;119(10):107001. doi: 10.1103/PhysRevLett.119.107001. Epub 2017 Sep 08. PMID: 28949166.
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Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces.

Advanced engineering materials

Nicholls RJ, Ni N, Lozano-Perez S, London A, McComb DW, Nellist PD, Grovenor CR, Pickard CJ, Yates JR.
PMID: 25892957
Adv Eng Mater. 2015 Feb;17(2):211-215. doi: 10.1002/adem.201400133. Epub 2014 Jun 27.

Zirconium-based alloys are used in water-cooled nuclear reactors for both nuclear fuel cladding and structural components. Under this harsh environment, the main factor limiting the service life of zirconium cladding, and hence fuel burn-up efficiency, is water corrosion. This...

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Nicholls RJ, Ni N, Lozano-Perez S, et al. Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces. Adv Eng Mater. 2014;17(2):211-215doi: 10.1002/adem.201400133.
Nicholls, R. J., Ni, N., Lozano-Perez, S., London, A., McComb, D. W., Nellist, P. D., Grovenor, C. R., Pickard, C. J., & Yates, J. R. (2015). Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces. Advanced engineering materials, 17(2), 211-215. https://doi.org/10.1002/adem.201400133
Nicholls, Rebecca J, et al. "Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces." Advanced engineering materials vol. 17,2 (2015): 211-215. doi: https://doi.org/10.1002/adem.201400133
Nicholls RJ, Ni N, Lozano-Perez S, London A, McComb DW, Nellist PD, Grovenor CR, Pickard CJ, Yates JR. Crystal Structure of the ZrO Phase at Zirconium/Zirconium Oxide Interfaces. Adv Eng Mater. 2015 Feb;17(2):211-215. doi: 10.1002/adem.201400133. Epub 2014 Jun 27. PMID: 25892957; PMCID: PMC4393322.
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Backbone NxH compounds at high pressures.

The Journal of chemical physics

Goncharov AF, Holtgrewe N, Qian G, Hu C, Oganov AR, Somayazulu M, Stavrou E, Pickard CJ, Berlie A, Yen F, Mahmood M, Lobanov SS, Konôpková Z, Prakapenka VB.
PMID: 26049497
J Chem Phys. 2015 Jun 07;142(21):214308. doi: 10.1063/1.4922051.

Optical and synchrotron x-ray diffraction diamond anvil cell experiments have been combined with first-principles theoretical structure predictions to investigate mixtures of N2 and H2 up to 55 GPa. Our experiments show the formation of structurally complex van der Waals...

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Goncharov AF, Holtgrewe N, Qian G, et al. Backbone NxH compounds at high pressures. J Chem Phys. 2015;142(21):214308doi: 10.1063/1.4922051.
Goncharov, A. F., Holtgrewe, N., Qian, G., Hu, C., Oganov, A. R., Somayazulu, M., Stavrou, E., Pickard, C. J., Berlie, A., Yen, F., Mahmood, M., Lobanov, S. S., Konôpková, Z., & Prakapenka, V. B. (2015). Backbone NxH compounds at high pressures. The Journal of chemical physics, 142(21), 214308. https://doi.org/10.1063/1.4922051
Goncharov, Alexander F, et al. "Backbone NxH compounds at high pressures." The Journal of chemical physics vol. 142,21 (2015): 214308. doi: https://doi.org/10.1063/1.4922051
Goncharov AF, Holtgrewe N, Qian G, Hu C, Oganov AR, Somayazulu M, Stavrou E, Pickard CJ, Berlie A, Yen F, Mahmood M, Lobanov SS, Konôpková Z, Prakapenka VB. Backbone NxH compounds at high pressures. J Chem Phys. 2015 Jun 07;142(21):214308. doi: 10.1063/1.4922051. PMID: 26049497.
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Inhaled Anticholinergics and Risk for Acute Urinary Retention: A Case-Crossover and Case-Time-Control Study.

Value in health : the journal of the International Society for Pharmacoeconomics and Outcomes Research

Lin FJ, Joo MJ, Pickard AS, Dilokthornsakul P, Lee TA.
PMID: 27202869
Value Health. 2014 Nov;17(7):A776. doi: 10.1016/j.jval.2014.08.350. Epub 2014 Oct 26.

No abstract available.

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Lin FJ, Joo MJ, Pickard AS, et al. Inhaled Anticholinergics and Risk for Acute Urinary Retention: A Case-Crossover and Case-Time-Control Study. Value Health. 2014;17(7):A776doi: 10.1016/j.jval.2014.08.350.
Lin, F. J., Joo, M. J., Pickard, A. S., Dilokthornsakul, P., & Lee, T. A. (2014). Inhaled Anticholinergics and Risk for Acute Urinary Retention: A Case-Crossover and Case-Time-Control Study. Value in health : the journal of the International Society for Pharmacoeconomics and Outcomes Research, 17(7), A776. https://doi.org/10.1016/j.jval.2014.08.350
Lin, F J, et al. "Inhaled Anticholinergics and Risk for Acute Urinary Retention: A Case-Crossover and Case-Time-Control Study." Value in health : the journal of the International Society for Pharmacoeconomics and Outcomes Research vol. 17,7 (2014): A776. doi: https://doi.org/10.1016/j.jval.2014.08.350
Lin FJ, Joo MJ, Pickard AS, Dilokthornsakul P, Lee TA. Inhaled Anticholinergics and Risk for Acute Urinary Retention: A Case-Crossover and Case-Time-Control Study. Value Health. 2014 Nov;17(7):A776. doi: 10.1016/j.jval.2014.08.350. Epub 2014 Oct 26. PMID: 27202869.
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Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO.

Inorganic chemistry

Goto Y, Tassel C, Noda Y, Hernandez O, Pickard CJ, Green MA, Sakaebe H, Taguchi N, Uchimoto Y, Kobayashi Y, Kageyama H.
PMID: 28398729
Inorg Chem. 2017 May 01;56(9):4840-4845. doi: 10.1021/acs.inorgchem.6b02834. Epub 2017 Apr 11.

We report a scandium oxyhydride BaScO

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Goto Y, Tassel C, Noda Y, et al. Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO. Inorg Chem. 2017;56(9):4840-4845doi: 10.1021/acs.inorgchem.6b02834.
Goto, Y., Tassel, C., Noda, Y., Hernandez, O., Pickard, C. J., Green, M. A., Sakaebe, H., Taguchi, N., Uchimoto, Y., Kobayashi, Y., & Kageyama, H. (2017). Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO. Inorganic chemistry, 56(9), 4840-4845. https://doi.org/10.1021/acs.inorgchem.6b02834
Goto, Yoshihiro, et al. "Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO." Inorganic chemistry vol. 56,9 (2017): 4840-4845. doi: https://doi.org/10.1021/acs.inorgchem.6b02834
Goto Y, Tassel C, Noda Y, Hernandez O, Pickard CJ, Green MA, Sakaebe H, Taguchi N, Uchimoto Y, Kobayashi Y, Kageyama H. Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO. Inorg Chem. 2017 May 01;56(9):4840-4845. doi: 10.1021/acs.inorgchem.6b02834. Epub 2017 Apr 11. PMID: 28398729.
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Reproducibility in density functional theory calculations of solids.

Science (New York, N.Y.)

Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S.
PMID: 27013736
Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of...

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Lejaeghere K, Bihlmayer G, Björkman T, et al. Reproducibility in density functional theory calculations of solids. Science. 2016;351(6280):aad3000doi: 10.1126/science.aad3000.
Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Dułak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Grånäs, O., Gross, E. K., Gulans, A., Gygi, F., Hamann, D. R., Hasnip, P. J., Holzwarth, N. A., Iuşan, D., Jochym, D. B., Jollet, F., Jones, D., Kresse, G., Koepernik, K., Küçükbenli, E., Kvashnin, Y. O., Locht, I. L., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordström, L., Ozaki, T., Paulatto, L., Pickard, C. J., Poelmans, W., Probert, M. I., Refson, K., Richter, M., Rignanese, G. M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, S., Tavazza, F., Thunström, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M. J., Van Speybroeck, V., Wills, J. M., Yates, J. R., Zhang, G. X., & Cottenier, S. (2016). Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.), 351(6280), aad3000. https://doi.org/10.1126/science.aad3000
Lejaeghere, Kurt, et al. "Reproducibility in density functional theory calculations of solids." Science (New York, N.Y.) vol. 351,6280 (2016): aad3000. doi: https://doi.org/10.1126/science.aad3000
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S. Reproducibility in density functional theory calculations of solids. Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000. PMID: 27013736.
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Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes.

Angewandte Chemie (International ed. in English)

Hart M, White ER, Chen J, McGilvery CM, Pickard CJ, Michaelides A, Sella A, Shaffer MSP, Salzmann CG.
PMID: 28520181
Angew Chem Int Ed Engl. 2017 Jul 03;56(28):8144-8148. doi: 10.1002/anie.201703585. Epub 2017 Jun 12.

Elemental phosphorus displays an impressive number of allotropes with highly diverse chemical and physical properties. White phosphorus has now been filled into single-wall carbon nanotubes (SWCNTs) from the liquid and thereby stabilized against the highly exothermic reaction with atmospheric...

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Hart M, White ER, Chen J, et al. Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes. Angew Chem Int Ed Engl. 2017;56(28):8144-8148doi: 10.1002/anie.201703585.
Hart, M., White, E. R., Chen, J., McGilvery, C. M., Pickard, C. J., Michaelides, A., Sella, A., Shaffer, M. S. P., & Salzmann, C. G. (2017). Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes. Angewandte Chemie (International ed. in English), 56(28), 8144-8148. https://doi.org/10.1002/anie.201703585
Hart, Martin, et al. "Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes." Angewandte Chemie (International ed. in English) vol. 56,28 (2017): 8144-8148. doi: https://doi.org/10.1002/anie.201703585
Hart M, White ER, Chen J, McGilvery CM, Pickard CJ, Michaelides A, Sella A, Shaffer MSP, Salzmann CG. Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes. Angew Chem Int Ed Engl. 2017 Jul 03;56(28):8144-8148. doi: 10.1002/anie.201703585. Epub 2017 Jun 12. PMID: 28520181.
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Modelling the structure of Zr-rich Pb(Zr.

Physical chemistry chemical physics : PCCP

Bogdanov A, Mysovsky A, Pickard CJ, Kimmel AV.
PMID: 27711610
Phys Chem Chem Phys. 2016 Oct 12;18(40):28316-28324. doi: 10.1039/c6cp04976a.

Solid solution perovskite Pb(Zr

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Bogdanov A, Mysovsky A, Pickard CJ, et al. Modelling the structure of Zr-rich Pb(Zr. Phys Chem Chem Phys. 2016;18(40):28316-28324doi: 10.1039/c6cp04976a.
Bogdanov, A., Mysovsky, A., Pickard, C. J., & Kimmel, A. V. (2016). Modelling the structure of Zr-rich Pb(Zr. Physical chemistry chemical physics : PCCP, 18(40), 28316-28324. https://doi.org/10.1039/c6cp04976a
Bogdanov, Alexander, et al. "Modelling the structure of Zr-rich Pb(Zr." Physical chemistry chemical physics : PCCP vol. 18,40 (2016): 28316-28324. doi: https://doi.org/10.1039/c6cp04976a
Bogdanov A, Mysovsky A, Pickard CJ, Kimmel AV. Modelling the structure of Zr-rich Pb(Zr. Phys Chem Chem Phys. 2016 Oct 12;18(40):28316-28324. doi: 10.1039/c6cp04976a. PMID: 27711610.
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Engineering the thermal conductivity along an individual silicon nanowire by selective helium ion irradiation.

Nature communications

Zhao Y, Liu D, Chen J, Zhu L, Belianinov A, Ovchinnikova OS, Unocic RR, Burch MJ, Kim S, Hao H, Pickard DS, Li B, Thong JTL.
PMID: 28653663
Nat Commun. 2017 Jun 27;8:15919. doi: 10.1038/ncomms15919.

The ability to engineer the thermal conductivity of materials allows us to control the flow of heat and derive novel functionalities such as thermal rectification, thermal switching and thermal cloaking. While this could be achieved by making use of...

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Zhao Y, Liu D, Chen J, et al. Engineering the thermal conductivity along an individual silicon nanowire by selective helium ion irradiation. Nat Commun. 2017;8:15919doi: 10.1038/ncomms15919.
Zhao, Y., Liu, D., Chen, J., Zhu, L., Belianinov, A., Ovchinnikova, O. S., Unocic, R. R., Burch, M. J., Kim, S., Hao, H., Pickard, D. S., Li, B., & Thong, J. T. L. (2017). Engineering the thermal conductivity along an individual silicon nanowire by selective helium ion irradiation. Nature communications, 815919. https://doi.org/10.1038/ncomms15919
Zhao, Yunshan, et al. "Engineering the thermal conductivity along an individual silicon nanowire by selective helium ion irradiation." Nature communications vol. 8 (2017): 15919. doi: https://doi.org/10.1038/ncomms15919
Zhao Y, Liu D, Chen J, Zhu L, Belianinov A, Ovchinnikova OS, Unocic RR, Burch MJ, Kim S, Hao H, Pickard DS, Li B, Thong JTL. Engineering the thermal conductivity along an individual silicon nanowire by selective helium ion irradiation. Nat Commun. 2017 Jun 27;8:15919. doi: 10.1038/ncomms15919. PMID: 28653663; PMCID: PMC5490267.
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DEVONIAN AMPHIBIANS: DID THEY EXCRETE CARBON DIOXIDE VIA SKIN, GILLS, OR LUNGS?.

Evolution; international journal of organic evolution

Packard GC.
PMID: 28563043
Evolution. 1976 Jun;30(2):270-280. doi: 10.1111/j.1558-5646.1976.tb00909.x.

No abstract available.

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Packard GC. DEVONIAN AMPHIBIANS: DID THEY EXCRETE CARBON DIOXIDE VIA SKIN, GILLS, OR LUNGS?. Evolution. 1976;30(2):270-280doi: 10.1111/j.1558-5646.1976.tb00909.x.
Packard, G. C. (1976). DEVONIAN AMPHIBIANS: DID THEY EXCRETE CARBON DIOXIDE VIA SKIN, GILLS, OR LUNGS?. Evolution; international journal of organic evolution, 30(2), 270-280. https://doi.org/10.1111/j.1558-5646.1976.tb00909.x
Packard, Gary C. "DEVONIAN AMPHIBIANS: DID THEY EXCRETE CARBON DIOXIDE VIA SKIN, GILLS, OR LUNGS?." Evolution; international journal of organic evolution vol. 30,2 (1976): 270-280. doi: https://doi.org/10.1111/j.1558-5646.1976.tb00909.x
Packard GC. DEVONIAN AMPHIBIANS: DID THEY EXCRETE CARBON DIOXIDE VIA SKIN, GILLS, OR LUNGS?. Evolution. 1976 Jun;30(2):270-280. doi: 10.1111/j.1558-5646.1976.tb00909.x. PMID: 28563043.
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An Evaluation of Styloidectomy as an Adjunct or Alternative to Jugular Stenting in Idiopathic Intracranial Hypertension and Disturbances of Cranial Venous Outflow.

Journal of neurological surgery. Part B, Skull base

Higgins JN, Garnett MR, Pickard JD, Axon PR.
PMID: 28321380
J Neurol Surg B Skull Base. 2017 Apr;78(2):158-163. doi: 10.1055/s-0036-1594238. Epub 2016 Nov 23.

No abstract available.

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Higgins JN, Garnett MR, Pickard JD, et al. An Evaluation of Styloidectomy as an Adjunct or Alternative to Jugular Stenting in Idiopathic Intracranial Hypertension and Disturbances of Cranial Venous Outflow. J Neurol Surg B Skull Base. 2016;78(2):158-163doi: 10.1055/s-0036-1594238.
Higgins, J. N., Garnett, M. R., Pickard, J. D., & Axon, P. R. (2017). An Evaluation of Styloidectomy as an Adjunct or Alternative to Jugular Stenting in Idiopathic Intracranial Hypertension and Disturbances of Cranial Venous Outflow. Journal of neurological surgery. Part B, Skull base, 78(2), 158-163. https://doi.org/10.1055/s-0036-1594238
Higgins, J Nicholas, et al. "An Evaluation of Styloidectomy as an Adjunct or Alternative to Jugular Stenting in Idiopathic Intracranial Hypertension and Disturbances of Cranial Venous Outflow." Journal of neurological surgery. Part B, Skull base vol. 78,2 (2017): 158-163. doi: https://doi.org/10.1055/s-0036-1594238
Higgins JN, Garnett MR, Pickard JD, Axon PR. An Evaluation of Styloidectomy as an Adjunct or Alternative to Jugular Stenting in Idiopathic Intracranial Hypertension and Disturbances of Cranial Venous Outflow. J Neurol Surg B Skull Base. 2017 Apr;78(2):158-163. doi: 10.1055/s-0036-1594238. Epub 2016 Nov 23. PMID: 28321380; PMCID: PMC5357221.
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High-pressure physics: Piling on the pressure.

Nature

Pickard CJ, Needs RJ.
PMID: 25030158
Nature. 2014 Jul 17;511(7509):294-5. doi: 10.1038/511294a.

No abstract available.

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Pickard CJ, Needs RJ. High-pressure physics: Piling on the pressure. Nature. 2014;511(7509):294-5doi: 10.1038/511294a.
Pickard, C. J., & Needs, R. J. (2014). High-pressure physics: Piling on the pressure. Nature, 511(7509), 294-5. https://doi.org/10.1038/511294a
Pickard, Chris J, and Needs, Richard J. "High-pressure physics: Piling on the pressure." Nature vol. 511,7509 (2014): 294-5. doi: https://doi.org/10.1038/511294a
Pickard CJ, Needs RJ. High-pressure physics: Piling on the pressure. Nature. 2014 Jul 17;511(7509):294-5. doi: 10.1038/511294a. PMID: 25030158.
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