List of works - Chris Pickard

(119)Sn MAS NMR and first-principles calculations for the investigation of disorder in stannate pyrochlores.

scientific article

95Mo solid-state nuclear magnetic resonance spectroscopy and quantum simulations: synergetic tools for the study of molybdenum cluster materials

scientific article

A Density Functional Study of the13C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes†

A Density Functional Study of the13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes

scientific article published in 2007

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

scientific article published on 06 February 2019

A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen

scientific article published in April 2005

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

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

scientific article published on 25 September 2017

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

All-electron magnetic response with pseudopotentials: NMR chemical shifts

scientific article (publication date: 10 May 2001)

Aluminium at terapascal pressures

scientific article published on 11 July 2010

An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy

scientific article published in July 2005

Assigning carbon-13 NMR spectra to crystal structures by the INADEQUATE pulse sequence and first principles computation: a case study of two forms of testosterone

scientific article published on 11 November 2005

Assigning powders to crystal structures by high-resolution (1)H-(1)H double quantum and (1)H-(13)C J-INEPT solid-state NMR spectroscopy and first principles computation. A case study of penicillin G.

scientific article published on 20 June 2006

Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra

scientific article published on 6 August 2001

Backbone NxH compounds at high pressures

Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes.

scientific article published in February 2014

Cation Disorder in Pyrochlore Ceramics: 89Y MAS NMR and First-Principles Calculations

article by Simon W. Reader et al published 5 October 2009 in Journal of Physical Chemistry C

Characterizing slight structural disorder in solids by combined solid-state NMR and first principles calculations

scientific article published in February 2009

Citrate bridges between mineral platelets in bone

scientific article

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

scientific article published on 30 January 2013

Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid

scientific article published in May 2004

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 calculations

scientific article published on 18 May 2010

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

scientific article published in Physical Review Letters

Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure ⬇️

scientific article published on April 8, 2011

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

scientific article published on 27 June 2014

Crystal structure of ammonia dihydrate II.

scientific article published in May 2012

Crystal structures of curium compounds: an ab initio study

article published in 2003

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

Density Functional Study of the13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes

article

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds

scientific article published in December 2009

Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state

scientific article published on 26 August 2008

Density functional theory in the solid state

scientific article

Density functional theory study of phase IV of solid hydrogen

scholarly article in Physical Review B, vol. 85 no. 21, June 2012

Determining the Diameter of Functionalized Single-Walled Carbon Nanotubes with 13C NMR: A Theoretical Study

Dissociation products and structures of solidH2Sat strong compression ⬇️

scholarly article in Physical Review B, vol. 93 no. 2, January 2016

EPRg-tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations

scholarly article in Physical Review B, vol. 73 no. 13, April 2006

Effects of Aromatic Substitution on the Photodimerization Kinetics of β-trans Cinnamic Acid Derivatives Studied with 13C Solid-State NMR

scientific article published on 29 May 2012

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

article

Electronic structure of oxide fuels from experiment and first principles calculations

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

scholarly article by Hyeyoung Jung et al published 26 January 2015 in Chemistry of Materials

Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes

scientific article published on 18 May 2017

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

article by Andrew J. Morris et al published 14 December 2011 in Physical Review B

Evidence for supercritical behaviour of high-pressure liquid hydrogen

scientific article published on 09 September 2020

First principles methods using CASTEP

article by Stewart J. Clark et al published 1 January 2005 in Zeitschrift fur Kristallographie. Crystalline materials

First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glass

scientific article published in April 2005

First-principles calculations of solid-state (17)O and (29)Si NMR spectra of Mg(2)SiO(4) polymorphs

scientific article

First-principles method for impurities in quantum fluids: Positron in an electron gas

scientific article (publication date: 9 July 2010)

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

article by M D Segall et al published 8 March 2002 in Journal of Physics: Condensed Matter

First-principles theory of the EPR g tensor in solids: defects in quartz

scientific article published on 11 February 2002

Generalized convex hull construction for materials discovery

Helium-Iron Compounds at Terapascal Pressures

scientific article published in Physical Review Letters

High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory

scientific article

High-Pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides ⬇️

scholarly article by Yuhao Fu et al published 29 February 2016 in Chemistry of Materials

High-Pressure Phases of Silane

scientific article published in Physical Review Letters

High-pressure physics: Piling on the pressure

scientific article published in July 2014

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

scientific article published on 8 September 2017

Improving sensitivity and resolution of MQMAS spectra: a 45Sc-NMR case study of scandium sulphate pentahydrate

scientific article

Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach

scientific article

Lithiation of silicon via lithium Zintl-defect complexes from first principles

article by Andrew J. Morris et al published May 2013 in Physical Review B

Mapping uncharted territory in ice from zeolite networks to ice structures.

scientific article

Mechanism for linear and nonlinear optical effects inβ−BaB2O4crystals

scholarly article in Physical Review B, vol. 60 no. 19, November 1999

Metallic icosahedron phase of sodium at terapascal pressures ⬇️

scientific article published on 23 March 2015

Modelling the structure of Zr-rich Pb(Zr1-xTix)O3, x = 0.4 by a multiphase approach

scientific article published on 3 October 2016

NMR crystallography of oxybuprocaine hydrochloride, Modification II degrees

scientific article published on 24 November 2006

New insights into the structure and chemistry of Titan’s tholins via 13C and 15N solid state nuclear magnetic resonance spectroscopy

scientific article published in November 2012

Oxygen K-edge electron energy loss spectra of hydrous and anhydrous compounds

scientific article published on 30 October 2013

Polyhydride CeH9 with an atomic-like hydrogen clathrate structure

scientific article published on 01 August 2019

Powder NMR crystallography of thymol

scientific article

Powder crystallography by combined crystal structure prediction and high-resolution 1H solid-state NMR spectroscopy

scientific article published in March 2010

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

scientific article published on 19 May 2015

Probing heteronuclear (15)N-(17)O and (13)C-(17)O connectivities and proximities by solid-state NMR spectroscopy

scientific article published in February 2009

Quantifying weak hydrogen bonding in uracil and 4-cyano-4'-ethynylbiphenyl: a combined computational and experimental investigation of NMR chemical shifts in the solid state

scientific article published in January 2008

Quantum Monte Carlo Study of a Positron in an Electron Gas ⬇️

scientific article (publication date: 8 November 2011)

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

scientific article published on 28 July 2015

Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system ⬇️

scientific article published on 28 March 2016

Quantum simulation of low-temperature metallic liquid hydrogen

scientific article published in January 2013

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

scientific article published on 20 April 2014

Reproducibility in density functional theory calculations of solids

scientific article

Resolving the different silicon clusters in Li12Si7 by 29Si and (6,7)Li solid-state NMR spectroscopy

scientific article published on 29 November 2011

Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material ⬇️

scientific article published on 25 April 2016

Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide

article

Solid-state NMR calculations for metal oxides and gallates: shielding and quadrupolar parameters for perovskites and related phases

scientific article

Speed of sound from fundamental physical constants

scientific article published on 09 October 2020

Stable all-nitrogen metallic salt at terapascal pressures

scientific article published on 24 October 2013

Strong coupling superconductivity in a quasiperiodic host-guest structure.

scientific article published on 13 April 2018

Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach

scientific article published on 01 December 2000

Structure of Cu6PbO8

scientific article published on 01 February 2000

Structure of phase III of solid hydrogen

Structures at high pressure from random searching

article published in 2009

Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure

scholarly article by Agnès Dewaele et al published August 2016 in Nature Chemistry

Synthesis of sodium polyhydrides at high pressures

scientific article

Synthesis, crystal structure, and solid-state NMR investigations of heteronuclear zn/co coordination networks--a comparative study

scientific article published in April 2013

Systematic ab initio study of the compressibility of silicate garnets

scientific article published on 01 April 2001

Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple ⬇️

scientific article published in October 2014

The first-principles phase diagram of monolayer nanoconfined water

scientific article published in 2022

The fuzzy quantum proton in the hydrogen chloride hydrates

scientific article published on 14 May 2012

The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds

scientific article (publication date: October 2005)

Theoretical Strength and Cleavage of Diamond

scientific article

Theoretical investigation of moganite

scientific article

Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures ⬇️

scientific article published on January 26, 2012

Thermodynamically stable lithium silicides and germanides from density functional theory calculations ⬇️

article by Andrew J. Morris et al published 21 August 2014 in Physical Review B

Time averaging of NMR chemical shifts in the MLF peptide in the solid state

scientific article published in May 2010

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

scientific article published on 17 November 2011

Ultrasoft spin-dependent pseudopotentials

scientific article published in December 2005

When is H2O not water?

scientific article published in December 2007

List of works by Chris Pickard

(119)Sn MAS NMR and first-principles calculations for the investigation of disorder in stannate pyrochlores.

95Mo solid-state nuclear magnetic resonance spectroscopy and quantum simulations: synergetic tools for the study of molybdenum cluster materials

A Density Functional Study of the13C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes†

A Density Functional Study of the13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes

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

A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen

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

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

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

All-electron magnetic response with pseudopotentials: NMR chemical shifts

Aluminium at terapascal pressures

An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy

Assigning carbon-13 NMR spectra to crystal structures by the INADEQUATE pulse sequence and first principles computation: a case study of two forms of testosterone

Assigning powders to crystal structures by high-resolution (1)H-(1)H double quantum and (1)H-(13)C J-INEPT solid-state NMR spectroscopy and first principles computation. A case study of penicillin G.

Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra

Backbone NxH compounds at high pressures

Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes.

Cation Disorder in Pyrochlore Ceramics: 89Y MAS NMR and First-Principles Calculations

Characterizing slight structural disorder in solids by combined solid-state NMR and first principles calculations

Citrate bridges between mineral platelets in bone

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

Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid

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 calculations

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

Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure ⬇️

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

Crystal structure of ammonia dihydrate II.

Crystal structures of curium compounds: an ab initio study

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

Density Functional Study of the13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds

Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state

Density functional theory in the solid state

Density functional theory study of phase IV of solid hydrogen

Determining the Diameter of Functionalized Single-Walled Carbon Nanotubes with 13C NMR: A Theoretical Study

Dissociation products and structures of solidH2Sat strong compression ⬇️

EPRg-tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations

Effects of Aromatic Substitution on the Photodimerization Kinetics of β-trans Cinnamic Acid Derivatives Studied with 13C Solid-State NMR

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

Electronic structure of oxide fuels from experiment and first principles calculations

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

Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes

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

Evidence for supercritical behaviour of high-pressure liquid hydrogen

First principles methods using CASTEP

First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glass

First-principles calculations of solid-state (17)O and (29)Si NMR spectra of Mg(2)SiO(4) polymorphs

First-principles method for impurities in quantum fluids: Positron in an electron gas

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

First-principles theory of the EPR g tensor in solids: defects in quartz

Generalized convex hull construction for materials discovery

Helium-Iron Compounds at Terapascal Pressures

High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory

High-Pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides ⬇️

High-Pressure Phases of Silane

High-pressure physics: Piling on the pressure

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

Improving sensitivity and resolution of MQMAS spectra: a 45Sc-NMR case study of scandium sulphate pentahydrate

Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach

Lithiation of silicon via lithium Zintl-defect complexes from first principles

Mapping uncharted territory in ice from zeolite networks to ice structures.

Mechanism for linear and nonlinear optical effects inβ−BaB2O4crystals

Metallic icosahedron phase of sodium at terapascal pressures ⬇️

Modelling the structure of Zr-rich Pb(Zr1-xTix)O3, x = 0.4 by a multiphase approach

NMR crystallography of oxybuprocaine hydrochloride, Modification II degrees

New insights into the structure and chemistry of Titan’s tholins via 13C and 15N solid state nuclear magnetic resonance spectroscopy

Oxygen K-edge electron energy loss spectra of hydrous and anhydrous compounds

Polyhydride CeH9 with an atomic-like hydrogen clathrate structure

Powder NMR crystallography of thymol

Powder crystallography by combined crystal structure prediction and high-resolution 1H solid-state NMR spectroscopy

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

Probing heteronuclear (15)N-(17)O and (13)C-(17)O connectivities and proximities by solid-state NMR spectroscopy

Quantifying weak hydrogen bonding in uracil and 4-cyano-4'-ethynylbiphenyl: a combined computational and experimental investigation of NMR chemical shifts in the solid state

Quantum Monte Carlo Study of a Positron in an Electron Gas ⬇️

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

Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system ⬇️

Quantum simulation of low-temperature metallic liquid hydrogen

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

Reproducibility in density functional theory calculations of solids