Chris J. Pickard

发表

New directions for random search

Chris J. Pickard, 2019 .

Structure prediction drives materials discovery

Artem R. Oganov, Qiang Zhu, Chris J. Pickard, 2019, Nature Reviews Materials.

First-principles simulation: ideas, illustrations and the CASTEP code

Matt Probert, Chris J. Pickard, Stewart J. Clark, 2002 .

Random search - a tool for exploring dense matter

Chris J. Pickard, 2014 .

Modelling the structure of Zr-rich Pb(Zr$_{1-x}$Ti$_{x}$)O$_{3}$, $\small \textit{x}$ = 0.4 by a multiphase approach

Chris J. Pickard, Alexander Bogdanov, Andrey Mysovsky, 2016 .

DFT calculations of quadrupolar solid‐state NMR properties: Some examples in solid‐state inorganic chemistry

Chris J. Pickard, Jerome Cuny, Sabri Messaoudi, 2008, J. Comput. Chem..

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

Yanming Ma, Ying Sun, Feng Peng, 2017, Physical review letters.

Research data supporting "Data-driven learning and prediction of inorganic crystal structures"

Volker L. Deringer, Gábor Csányi, Chris J. Pickard, 2018 .

Simplest inorganic double-helix structures

Alexander I. Boldyrev, Chris J. Pickard, Andrew J. Morris, 2013 .

Hyperspatial optimization of structures

Chris J. Pickard, C. Pickard, 2019, Physical Review B.

Revealing and exploiting hierarchical material structure through complex atomic networks

Sebastian E. Ahnert, Chris J. Pickard, William P. Grant, 2017, npj Computational Materials.

OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes

Chris J. Pickard, Jonathan R. Yates, Andrew J. Morris, 2014, Comput. Phys. Commun..

Visualising energy landscapes through manifold learning

Chris J. Pickard, Ben Shires, 2021 .

Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials

Francesco Mauri, Chris J. Pickard, Jonathan R. Yates, 2007 .

Hexagonal structure of phase III of solid hydrogen

Chris J. Pickard, Richard J. Needs, Bartomeu Monserrat, 2016, 1609.07486.

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

Claire S. Adjiman, Julio C. Facelli, Constantinos C. Pantelides, 2011, Acta crystallographica. Section B, Structural science.

Low-energy tetrahedral polymorphs of carbon, silicon, and germanium

Chris J. Pickard, Richard J. Needs, R. Needs, 2015, 1508.02631.

Population analysis in plane wave electronic structure calculations

Chris J. Pickard, Mike C. Payne, M. Payne, 1996 .

Extrapolative approaches to Brillouin-zone integration

Chris J. Pickard, Mike C. Payne, 1999 .

Density functional theory study of phase IV of solid hydrogen

Chris J. Pickard, Richard J. Needs, R. Needs, 2012, 1204.3304.

Density Functional Study of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone−Wales Defects

Eva Zurek, Chris J. Pickard, Jochen Autschbach, 2008 .

Mapping uncharted territory in ice from zeolite networks to ice structures

Michele Ceriotti, Chris J. Pickard, Richard J. Needs, 2018, Nature Communications.

First-principles structure determination of interface materials: The NixInAs nickelides

Chris J. Pickard, Georg Schusteritsch, S. P. Hepplestone, 2015 .

Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries

Chris J. Pickard, Andrew J. Morris, A. J. Morris, 2016 .

First principles methods using CASTEP

Matt Probert, Chris J. Pickard, Matthew D. Segall, 2005 .

Double-layer ice from first principles

Chris J. Pickard, Angelos Michaelides, Ji Chen, 2017 .

Metallization of aluminum hydride at high pressures: A first-principles study

Chris J. Pickard, Richard J. Needs, R. Needs, 2007 .

First-Principles Calculation of 17O, 29Si, and 23Na NMR Spectra of Sodium Silicate Crystals and Glasses

Francesco Mauri, Chris J. Pickard, Thibault Charpentier, 2004 .

Density Functional Theory in the Solid State

Matt Probert, Chris J. Pickard, Stewart J. Clark, 2016 .

Carbon nitride frameworks and dense crystalline polymorphs

Paul F. McMillan, Chris J. Pickard, Richard J. Needs, 2016, 1605.02893.

Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction

Chris J. Pickard, Andrew J. Morris, C. P. Grey, 2011, 1201.4940.

Real-space pairwise electrostatic summation in a uniform neutralizing background

Chris J. Pickard, 2018 .

New insights into the structure and chemistry of Titan's tholins via13C and 15N solid state nuclear magnetic resonance spectroscopy

Paul F. McMillan, Cyril Szopa, Christian Bonhomme, 2012 .

Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

Arash A. Mostofi, Chris-Kriton Skylaris, Chris J. Pickard, 2001, cond-mat/0111322.

Calculation of near edge structure

Chris J. Pickard, Peter Rez, C. Pickard, 1999 .

All-electron magnetic response with pseudopotentials: NMR chemical shifts

Francesco Mauri, Chris J. Pickard, 2001 .

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

Claire S. Adjiman, Julio C. Facelli, Sanjaya Lohani, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Experimental and theoretical evidence for an ionic crystal of ammonia at high pressure

Paul Dumas, Chris J. Pickard, Mohamed Mezouar, 2014 .

Elucidation of the Local and Long-Range Structural Changes that Occur in Germanium Anodes in Lithium-Ion Batteries

Karena W. Chapman, Chris J. Pickard, Olaf J. Borkiewicz, 2015 .

Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system

Yanming Ma, Francesco Mauri, Chris J. Pickard, 2016, Nature.

Structures at high pressure from random searching

Chris J. Pickard, Richard J. Needs, R. Needs, 2009 .

Dissociation products and structures of solid H 2 S at strong compression

Yanming Ma, Yanwei Huang, Francesco Mauri, 2015, 1508.03900.

Predicting interface structures: From SrTiO 3 to graphene

Chris J. Pickard, C. Pickard, Georg Schusteritsch, 2014, 1407.2153.

Structure of phase III of solid hydrogen

Chris J. Pickard, Richard J. Needs, R. Needs, 2007 .

Hydrogen/silicon complexes in silicon from computational searches

Chris J. Pickard, Andrew J. Morris, A. J. Morris, 2008, 0808.1203.

Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches

Chris J. Pickard, Andrew J. Morris, R. J. Needs, 2009 .

OptaDOS - a new tool for EELS calculations

Chris J. Pickard, Andrew J. Morris, Jonathan R. Yates, 2012 .

First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view.

John M. Griffin, Christian Bonhomme, Thierry Azaïs, 2012, Chemical reviews.