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List of works by Paul D. Bristowe

A computational study of the quantum transport properties of a Cu-CNT composite.

scientific article

A density functional study of the effect of hydrogen on the strength of an epitaxial Ag/ZnO interface

A first principles study of the properties of Al:ZnO and its adhesion to Ag in an optical coating

Ab initio determination of the structure of a grain boundary by simulated quenching

scientific article published on 01 March 1987

Ab initio energetics of lanthanum substitution in ferroelectric bismuth titanate

scientific article published on 01 April 2011

Ab initio study of a grain boundary in gold

scientific article published on 01 October 1992

An interfacial complex in ZnO and its influence on charge transport.

scientific article published on 17 October 2003

Born-Oppenheimer surface of triatomic silicon and its relationship to potentials in the bulk

scientific article published on 01 July 1992

Computational studies on the adsorption of CO2 in the flexible perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate

scientific article

Density functional calculations of the properties of silicon-substituted hydroxyapatite

scientific article published on 01 May 2007

Density functional theory study of stoichiometric and nonstoichiometric ZnO grain boundaries

Disorder and polymorphism in Cu( ii )-polyoxometalate complexes: [Cu 1.5 (H 2 O) 7.5 PW 12 O 40 ]·4.75H 2 O, cis- & trans-[Cu 2 (H 2 O) 10 SiW 12 O 40 ]·6H 2 O

Effect of compression on the electronic, optical and transport properties of MoS2/graphene-based junctions

Electronic Structure of a Bi-Doped Σ = 13 Tilt Grain Boundary in ZnO

scholarly article

Electronic structure of twist grain-boundaries in ZnO and the effect of Sb doping

Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

Factors Influencing the Mechanical Properties of Formamidinium Lead Halides and Related Hybrid Perovskites.

scientific article published on 30 June 2017

First principles selection and design of mid-IR nonlinear optical halide crystals

First-principles density functional study of polarization-strain coupling in bismuth titanate

scientific article published on 08 September 2010

First-principles study of a tilt grain boundary in rutile

scientific article published on 01 November 1996

Hybrid density functional calculations of the defect properties of ZnO:Rh and ZnO:Ir

Impact of amorphization on the electronic properties of Zn-Ir-O systems

scientific article published on 30 June 2016

Improving the electrical properties of carbon nanotubes with interhalogen compounds.

scientific article

Microscopic characteristics of the Ag ( 111 ) ∕ Zn O ( 0001 ) interface present in optical coatings

Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals

Preface

Probing the surface structure of hydroxyapatite using NMR spectroscopy and first principles calculations

scientific article published on 26 November 2007

Reduced coordinates on the configuration space of three and four atoms

scientific article published on 01 July 1992

Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites

Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3

scientific article published on 01 April 2015

Segregation Effects at a High-Angle Twist Boundary in ZnO

scholarly article

Structural complexity in grain boundaries with covalent bonding

scientific article published on 1 August 1990

Structures of

scientific article published on 01 August 1989

Structures of

scientific article published in August 1989

Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6.

scientific article

Synthesis and Properties of a Lead-Free Hybrid Double Perovskite: (CH 3 NH 3 ) 2 AgBiBr 6

Synthesis, crystal structure, and properties of a perovskite-related bismuth phase, (NH4)3Bi2I9

The effect of defects and disorder on the electronic properties of ZnIr2O4

scientific article published on 01 August 2014

The effects of doping a grain boundary in ZnO with various concentrations of Bi

The role of dipole moment in determining the nonlinear optical behavior of materials: ab initio studies on quaternary molybdenum tellurite crystals

The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA) 2 KBiCl 6 (MA = methylammonium)

Theoretical investigation of the pure and Zn-doped α and δ phases of Bi2O3

scholarly article

Van der Waals forces in the perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate.

scientific article published on 5 April 2012

[Am]Mn(H2POO)3: A New Family of Hybrid Perovskites Based on the Hypophosphite Ligand

scientific article published on 25 October 2017