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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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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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'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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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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Low-speed fracture instabilities in a brittle crystal

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

2008

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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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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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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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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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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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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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Ultrastructural Evaluation of Oocytes During Atresia in Rat Ovarian Follicles

Biology of reproduction, 2000-11, Vol.63 (5), p.1245-1252

2000

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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

Surface diffusion : The low activation energy path for nanotube growth

'Gothic' naritis-Recurrent unilateral traumatic fissured angular naritis complicated by intermittent ipsilateral nasal tip erysipelas

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

Bile acids as carcinogens in human gastrointestinal cancers

Low-speed fracture instabilities in a brittle crystal

Solvent Effects on Electronic Excitations of an Organic Chromophore

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

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

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

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

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

Ultrastructural Evaluation of Oocytes During Atresia in Rat Ovarian Follicles

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

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