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Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons

Physical review letters, 2010-04, Vol.104 (13), p.136403-136403, Article 136403

2010

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Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning

Journal of chemical theory and computation, 2016-05, Vol.12 (5), p.2312-2323

2016

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Enhancing thermoelectric properties of single-walled carbon nanotubes using halide compounds at room temperature and above

Scientific reports, 2021-04, Vol.11 (1), p.8649-8649, Article 8649

2021

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Assessing the Accuracy of Inhomogeneous Fluid Solvation Theory in Predicting Hydration Free Energies of Simple Solutes

The journal of physical chemistry. B, 2013-07, Vol.117 (27), p.8232-8244

2013

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Introducing ONETEP: linear-scaling density functional simulations on parallel computers

The Journal of chemical physics, 2005-02, Vol.122 (8), p.84119-84119

2005

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Renormalization of myoglobin–ligand binding energetics by quantum many-body effects

Proceedings of the National Academy of Sciences - PNAS, 2014-04, Vol.111 (16), p.5790-5795

2014

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Large-Scale Density Functional Theory Transition State Searching in Enzymes

The journal of physical chemistry letters, 2014-11, Vol.5 (21), p.3614-3619

2014

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Magnetic Response of Single-Walled Carbon Nanotubes Induced by an External Magnetic Field

ACS nano, 2011-01, Vol.5 (1), p.537-545

2011

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Thermodynamic Properties of Water Molecules at a Protein–Protein Interaction Surface

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3514-3522

2011

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The Origin of Amphipathic Nature of Short and Thin Pristine Carbon Nanotubes—Fully Recyclable 1D Water‐in‐Oil Emulsion Stabilizers

Advanced materials interfaces, 2023-03, Vol.10 (7), p.n/a

2023

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Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity

PLoS computational biology, 2011-07, Vol.7 (7), p.e1002096-e1002096

2011

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Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (48), p.11395-11399

2009

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Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State

Journal of the American Chemical Society, 2010-05, Vol.132 (17), p.5993-6000

2010

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Development of a classical force field for the oxidized Si surface: Application to hydrophilic wafer bonding

The Journal of chemical physics, 2007-11, Vol.127 (20), p.204704-204704-12

2007

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Open science decoded

Nature physics, 2015-05, Vol.11 (5), p.367-369

2015

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Doping Engineering of Single-Walled Carbon Nanotubes by Nitrogen Compounds Using Basicity and Alignment

ACS applied materials & interfaces, 2022-06, Vol.14 (22), p.25861-25877

2022

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Effective doping of single-walled carbon nanotube films with bromine under ultrasound

Materials & design, 2022-01, Vol.213, p.110310, Article 110310

2022

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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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Theoretical Investigation of Oxygen-17 NMR Shielding and Electric Field Gradients in Glutamic Acid Polymorphs

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-07, Vol.108 (28), p.6032-6037

2004

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Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation

PLoS computational biology, 2010-08, Vol.6 (8), p.e1000880

2010

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The True Amphipathic Nature of Graphene Flakes: A Versatile 2D Stabilizer

Advanced materials (Weinheim), 2020-08, Vol.32 (34), p.e2000608-n/a

2020

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Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008 J. Phys.: Condens. Matter 20 064209)

Journal of physics. Condensed matter, 2020-05, Vol.32 (32), p.329501

2020

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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: linear‐scaling density‐functional theory with local orbitals and plane waves (Phys. Status Solidi B 2006, 243, 2489–2499)

physica status solidi (b), 2020-05, Vol.257 (5), p.n/a

2020

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Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning

Enhancing thermoelectric properties of single-walled carbon nanotubes using halide compounds at room temperature and above

Assessing the Accuracy of Inhomogeneous Fluid Solvation Theory in Predicting Hydration Free Energies of Simple Solutes

Introducing ONETEP: linear-scaling density functional simulations on parallel computers

Renormalization of myoglobin–ligand binding energetics by quantum many-body effects

Large-Scale Density Functional Theory Transition State Searching in Enzymes

Magnetic Response of Single-Walled Carbon Nanotubes Induced by an External Magnetic Field

Thermodynamic Properties of Water Molecules at a Protein–Protein Interaction Surface

The Origin of Amphipathic Nature of Short and Thin Pristine Carbon Nanotubes—Fully Recyclable 1D Water‐in‐Oil Emulsion Stabilizers

Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity

Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces

Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State

Development of a classical force field for the oxidized Si surface: Application to hydrophilic wafer bonding

Open science decoded

Doping Engineering of Single-Walled Carbon Nanotubes by Nitrogen Compounds Using Basicity and Alignment

Effective doping of single-walled carbon nanotube films with bromine under ultrasound

Vanadium dioxide: a Peierls-Mott insulator stable against disorder

Theoretical Investigation of Oxygen-17 NMR Shielding and Electric Field Gradients in Glutamic Acid Polymorphs

Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation

The True Amphipathic Nature of Graphene Flakes: A Versatile 2D Stabilizer

Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008 J. Phys.: Condens. Matter 20 064209)

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

The CECAM electronic structure library and the modular software development paradigm

ONETEP: linear‐scaling density‐functional theory with local orbitals and plane waves (Phys. Status Solidi B 2006, 243, 2489–2499)

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