Chris J Pickard

发表

Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration

Volker L. Deringer, Volker L Deringer, Chris J Pickard, 2020, Angewandte Chemie.

Data-driven learning and prediction of inorganic crystal structures.

Volker L. Deringer, Gábor Csányi, Volker L Deringer, 2018, Faraday discussions.

Cagelike diamondoid nitrogen at high pressures.

Yanming Ma, Jian Lv, Chris J Pickard, 2012, Physical review letters.

Computational searches for iron oxides at high pressures

Chris J Pickard, R J Needs, R. Needs, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

Structure and Metallicity of Phase V of Hydrogen.

Chris J Pickard, Bartomeu Monserrat, R. Needs, 2018, Physical review letters.

Density functional theory in the solid state

Chris J Pickard, Keith Refson, Jonathan R Yates, 2014, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Predicted pressure-induced s-band ferromagnetism in alkali metals.

Chris J Pickard, R J Needs, R. Needs, 2011, Physical review letters.

Dense low-coordination phases of lithium.

Chris J Pickard, R J Needs, R. Needs, 2009, Physical review letters.

Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures

Chris J Pickard, R. Needs, C. Pickard, 2015, Proceedings of the National Academy of Sciences.

The fuzzy quantum proton in the hydrogen chloride hydrates.

Michele Parrinello, Michele Ceriotti, Chris J Pickard, 2012, Journal of the American Chemical Society.

Two Dimensional Ice from First Principles: Structures and Phase Transitions.

Chris J Pickard, Angelos Michaelides, Ji Chen, 2015, Physical review letters.

Electron-phonon coupling and the metallization of solid helium at terapascal pressures.

Chris J Pickard, Bartomeu Monserrat, R J Needs, 2013, Physical review letters.

Aluminium at terapascal pressures.

Chris J Pickard, R J Needs, R. Needs, 2010, Nature materials.

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

Chris J Pickard, Jonathan R Yates, Sergio Lozano-Perez, 2014, Advanced engineering materials.

Ab initio random structure searching

Chris J Pickard, R J Needs, R. Needs, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

Data-Driven Learning of Total and Local Energies in Elemental Boron.

Volker L. Deringer, Gábor Csányi, Volker L Deringer, 2017, Physical review letters.

Nonlocal pseudopotentials and magnetic fields.

Francesco Mauri, Chris J Pickard, 2003, Physical review letters.

High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor.

Yanming Ma, Francesco Mauri, Chris J Pickard, 2015, Physical review letters.

Highly compressed ammonia forms an ionic crystal.

Chris J Pickard, R J Needs, R. Needs, 2008, Nature materials.

Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures

Chris J Pickard, Angelos Michaelides, A. Michaelides, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Complex Low Energy Tetrahedral Polymorphs of Group IV Elements from First Principles.

Jianxin Zhong, Tao Ouyang, Chunxiao Zhang, 2018, Physical review letters.

Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation.

Chris J Pickard, Yu Xie, Jérôme Cuny, 2016, Journal of chemical theory and computation.

Accurate first principles prediction of 17O NMR parameters in SiO2: assignment of the zeolite ferrierite spectrum.

Francesco Mauri, Chris J Pickard, F. Mauri, 2003, Journal of the American Chemical Society.

High-pressure phases of silane.

Chris J Pickard, R J Needs, 2006, Physical review letters.

Reactions of xenon with iron and nickel are predicted in the Earth's inner core.

Yanming Ma, Chris J Pickard, Li Zhu, 2013, Nature chemistry.