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Multipurpose Black-Phosphorus/hBN Heterostructures

Nano letters, 2016-04, Vol.16 (4), p.2586-2594

2016

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Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation

Nature communications, 2019-03, Vol.10 (1), p.1062-10, Article 1062

2019

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Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils

Journal of chemical theory and computation, 2014-11, Vol.10 (11), p.4782-4794

2014

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Applications of large-scale density functional theory in biology

Journal of physics. Condensed matter, 2016-10, Vol.28 (39), p.393001-393001

2016

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Pressure-Induced Amorphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles

Nano letters, 2015-11, Vol.15 (11), p.7334-7340

2015

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Visualizing electrostatic gating effects in two-dimensional heterostructures

Nature (London), 2019-08, Vol.572 (7768), p.220-223

2019

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Tuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering

Nature communications, 2016-12, Vol.7 (1), p.13622-13622, Article 13622

2016

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Anisotropic charge screening and supercell size convergence of defect formation energies

Physical review. B, Condensed matter and materials physics, 2013-03, Vol.87 (9), Article 094111

2013

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Linear-scaling density functional theory using the projector augmented wave method

Journal of physics. Condensed matter, 2017-01, Vol.29 (2), p.024001-024001

Hine, Nicholas D M

2017

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Point Defects and Non-stoichiometry in Li2TiO3

Chemistry of materials, 2014-02, Vol.26 (4), p.1629-1638

2014

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Determination of band offsets, hybridization, and exciton binding in 2D semiconductor heterostructures

Science advances, 2017-02, Vol.3 (2), p.e1601832-e1601832

2017

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A molecular movie of ultrafast singlet fission

Nature communications, 2019-09, Vol.10 (1), p.4207-11, Article 4207

2019

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Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules

Journal of physics. Condensed matter, 2013-04, Vol.25 (15), p.152101-152101

2013

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ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

Journal of chemical theory and computation, 2020-08, Vol.16 (8), p.4899-4911

2020

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Dimensionality of carbon nanomaterials determines the binding and dynamics of amyloidogenic peptides: multiscale theoretical simulations

PLoS computational biology, 2013-12, Vol.9 (12), p.e1003360

2013

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Effects of substituent position on aminobenzoate relaxation pathways in solution

Physical chemistry chemical physics : PCCP, 2021-10, Vol.23 (4), p.23242-23255

2021

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Ultrafast transient absorption spectroelectrochemistry: femtosecond to nanosecond excited-state relaxation dynamics of the individual components of an anthraquinone redox couple

Chemical science (Cambridge), 2022-01, Vol.13 (2), p.486-496

2022

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Nonradiative Step Facets in Semiconductor Nanowires

Nano letters, 2017-04, Vol.17 (4), p.2454-2459

2017

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Unravelling the Roles of Size, Ligands, and Pressure in the Piezochromic Properties of CdS Nanocrystals

Nano letters, 2017-02, Vol.17 (2), p.1042-1048

2017

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Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT

Physical review. B, 2016-04, Vol.93 (16), Article 165102

2016

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Evidence of Correlated Static Disorder in the Fenna–Matthews–Olson Complex

The journal of physical chemistry letters, 2017-05, Vol.8 (10), p.2350-2356

2017

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Resolution of the exponent puzzle for the Anderson transition in doped semiconductors

Physical review. B, 2019-02, Vol.99 (8), p.081201(R), Article 081201

2019

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Vanadium dioxide: a Peierls-Mott insulator stable against disorder

Physical review letters, 2012-06, Vol.108 (25), p.256402-256402, Article 256402

2012

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Exploring the Photochemistry of an Ethyl Sinapate Dimer: An Attempt Toward a Better Ultraviolet Filter

Frontiers in chemistry, 2020-07, Vol.8, p.633-633

2020

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Multipurpose Black-Phosphorus/hBN Heterostructures

Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation

Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils

Applications of large-scale density functional theory in biology

Pressure-Induced Amorphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles

Visualizing electrostatic gating effects in two-dimensional heterostructures

Tuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering

Anisotropic charge screening and supercell size convergence of defect formation energies

The ONETEP linear-scaling density functional theory program

Linear-scaling density functional theory using the projector augmented wave method

Point Defects and Non-stoichiometry in Li2TiO3

Determination of band offsets, hybridization, and exciton binding in 2D semiconductor heterostructures

A molecular movie of ultrafast singlet fission

Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules

ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

Dimensionality of carbon nanomaterials determines the binding and dynamics of amyloidogenic peptides: multiscale theoretical simulations

Effects of substituent position on aminobenzoate relaxation pathways in solution

Ultrafast transient absorption spectroelectrochemistry: femtosecond to nanosecond excited-state relaxation dynamics of the individual components of an anthraquinone redox couple

Nonradiative Step Facets in Semiconductor Nanowires

Unravelling the Roles of Size, Ligands, and Pressure in the Piezochromic Properties of CdS Nanocrystals

Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT

Evidence of Correlated Static Disorder in the Fenna–Matthews–Olson Complex

Resolution of the exponent puzzle for the Anderson transition in doped semiconductors

Vanadium dioxide: a Peierls-Mott insulator stable against disorder

Exploring the Photochemistry of an Ethyl Sinapate Dimer: An Attempt Toward a Better Ultraviolet Filter

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