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Computing the self-consistent field in Kohn-Sham density functional theory

Journal of physics. Condensed matter, 2019-11, Vol.31 (45), p.453001-453001

2019

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‘Gothic’ naritis—Recurrent unilateral traumatic fissured angular naritis complicated by intermittent ipsilateral nasal tip erysipelas

Journal of the European Academy of Dermatology and Venereology, 2023-12, Vol.37 (12), p.e1453-e1454

2023

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Surface diffusion : The low activation energy path for nanotube growth

Physical review letters, 2005-07, Vol.95 (3), p.036101.1-036101.4, Article 036101

2005

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Learn on the fly: A hybrid classical and quantum-mechanical molecular dynamics simulation

Physical review letters, 2004-10, Vol.93 (17), p.175503.1-175503.4, Article 175503

2004

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Bile acids as carcinogens in human gastrointestinal cancers

Mutation research, 2005-01, Vol.589 (1), p.47-65

2005

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Solvent Effects on Electronic Excitations of an Organic Chromophore

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1853-1861

2016

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Low-speed fracture instabilities in a brittle crystal

Nature (London), 2008-10, Vol.455 (7217), p.1224-1227

2008

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Functional movements of the GABA type A receptor

Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (28), p.1623-1631

2020

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

Journal of physics. Condensed matter, 2002-03, Vol.14 (11), p.2717-2744

2002

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Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (18), p.1265-1279

2015

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Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra

The Journal of chemical physics, 2010-09, Vol.133 (11), p.114111-114111

2010

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Thermal Contraction and Disordering of the Al(110) Surface

Physical review letters, 1999-04, Vol.82 (16), p.3296-3299

1999

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Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations

Europhysics letters, 2010-08, Vol.91 (3), p.37004

2010

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Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study

International journal of quantum chemistry, 2000, Vol.77 (5), p.895-910

2000

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Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red

The Journal of chemical physics, 2017-03, Vol.146 (12), p.124504-124504

2017

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Density kernel optimization in the ONETEP code

Journal of physics. Condensed matter, 2008-07, Vol.20 (29), p.294207-294207 (7)

2008

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Theoretical strength and cleavage of diamond

Physical review letters, 2000-05, Vol.84 (22), p.5160-5163

2000

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Multiscale hybrid simulation methods for material systems

Journal of physics. Condensed matter, 2005-07, Vol.17 (27), p.R691-R703

2005

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Thioredoxin, a gene found overexpressed in human cancer, inhibits apoptosis in vitro and in vivo

Cancer research (Chicago, Ill.), 1997-11, Vol.57 (22), p.5162-5167

1997

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Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207)

Journal of physics. Condensed matter, 2020-05, Vol.32 (30)

2020

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The NAD+ precursors, nicotinic acid and nicotinamide protect cells against apoptosis induced by a multiple stress inducer, deoxycholate

Cell death and differentiation, 2000-03, Vol.7 (3), p.314-326

2000

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Increases in Benthic Particulate Export and Sedimentary Denitrification in the Northern Chukchi Sea Tied to Under‐Ice Primary Production

Journal of geophysical research. Oceans, 2022-02, Vol.127 (2), p.n/a

2022

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Photophysics and Photochemistry of DNA Molecules: Electronic Excited States Leading to Thymine Dimerization

Journal of physical chemistry. C, 2018-06, Vol.122 (22), p.11633-11640

2018

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Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

The Journal of chemical physics, 2015-11, Vol.143 (20), p.204107-204107

2015

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Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

Computer physics communications, 2009-07, Vol.180 (7), p.1041-1053

2009

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Computing the self-consistent field in Kohn-Sham density functional theory

‘Gothic’ naritis—Recurrent unilateral traumatic fissured angular naritis complicated by intermittent ipsilateral nasal tip erysipelas

Surface diffusion : The low activation energy path for nanotube growth

Learn on the fly: A hybrid classical and quantum-mechanical molecular dynamics simulation

Bile acids as carcinogens in human gastrointestinal cancers

Solvent Effects on Electronic Excitations of an Organic Chromophore

Low-speed fracture instabilities in a brittle crystal

Functional movements of the GABA type A receptor

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

Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra

Thermal Contraction and Disordering of the Al(110) Surface

Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations

Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red

Density kernel optimization in the ONETEP code

Theoretical strength and cleavage of diamond

Multiscale hybrid simulation methods for material systems

Thioredoxin, a gene found overexpressed in human cancer, inhibits apoptosis in vitro and in vivo

Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207)

The NAD+ precursors, nicotinic acid and nicotinamide protect cells against apoptosis induced by a multiple stress inducer, deoxycholate

Increases in Benthic Particulate Export and Sedimentary Denitrification in the Northern Chukchi Sea Tied to Under‐Ice Primary Production

Photophysics and Photochemistry of DNA Molecules: Electronic Excited States Leading to Thymine Dimerization

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

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