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Parameterization of Halogens for the Density-Functional Tight-Binding Description of Halide Hydration

Journal of chemical theory and computation, 2013-08, Vol.9 (8), p.3321-3332

2013

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Variational quantum algorithm for molecular geometry optimization

Physical review. A, 2021-11, Vol.104 (5), Article 052402

2021

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Oxidation and Corrosion of Platinum–Nickel and Platinum–Cobalt Nanoparticles in an Aqueous Acidic Medium

ACS applied energy materials, 2019-10, Vol.2 (10), p.7019-7035

2019

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Quantum Algorithm for Simulating Single-Molecule Electron Transport

The journal of physical chemistry letters, 2021-02, Vol.12 (4), p.1256-1261

2021

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Quantum Simulation of Molecules in Solution

Journal of chemical theory and computation, 2022-12, Vol.18 (12), p.7457-7469

2022

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Quantum algorithm for simulating molecular vibrational excitations

Physical chemistry chemical physics : PCCP, 2020-11, Vol.22 (44), p.25528-25537

2020

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An analytical equation of state for ammonia at high temperatures and high pressures

Journal of molecular liquids, 2016-10, Vol.222, p.733-738

2016

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Computational Investigation of the Oxygen Evolution Reaction Catalyzed by Nickel (Oxy)hydroxide Complexes

Journal of physical chemistry. C, 2018-11, Vol.122 (45), p.25785-25795

2018

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Molecular structure and interactions of water intercalated in nickel hydroxide

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (16), p.11444-11453

2018

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Effects of reduced dimensionality on the properties of magnesium hydroxide and calcium hydroxide nanostructures

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (3), p.1963-1974

2017

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Density-functional tight-binding investigation of the structure, stability and material properties of nickel hydroxide nanotubes

Nanotechnology, 2018-01, Vol.29 (2), p.025708-025708

2018

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Point processes with Gaussian boson sampling

Physical review. E, 2020-02, Vol.101 (2-1), p.022134-022134, Article 022134

2020

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A differentiable quantum phase estimation algorithm

Quantum science and technology, 2024-07

2024

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Performance of density-functional tight-binding models in describing hydrogen-bonded anionic-water clusters

Journal of computational chemistry, 2014-09, Vol.35 (23), p.1707-1715

2014

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Dramatic C C bond activation on protonation of the persistent nitroxyl radical TEMPO

International journal of mass spectrometry, 2018-06, Vol.429, p.182-188

2018

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Dramatic CC bond activation on protonation of the persistent nitroxyl radical TEMPO

International journal of mass spectrometry, 2018-06, Vol.429, p.182-188

2018

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Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer

Physical review. A, 2022-09, Vol.106 (3), Article 032428

2022

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Computational investigation of the hydration of alkyl diammonium cations in water clusters

Chemical physics letters, 2015-02, Vol.621, p.85-90

2015

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Remarkably Stable Nickel Hydroxide Nanoparticles for Miniaturized Electrochemical Energy Storage

ACS applied energy materials, 2020-08, Vol.3 (8), p.7294-7305

2020

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Design, synthesis, and solution behaviour of small polyamines as switchable water additives

Green chemistry : an international journal and green chemistry resource : GC, 2012-01, Vol.14 (3), p.832-839

2012

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Computational Investigation of the Hydration of Alkyl Diammonium Chlorides and Their Effect on THF/Water Phase Separation

The journal of physical chemistry. B, 2013-07, Vol.117 (26), p.8010-8017

2013

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Thermodynamic properties of refrigerants from SM sound velocity-based equation of state

Physics and chemistry of liquids, 2014-07, Vol.52 (4), p.546-555

2014

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Development and assessment of atomistic models for predicting static friction coefficients

Physical review. B, 2016-08, Vol.94 (7), Article 075406

2016

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Design, synthesis, and solution behaviour of small polyamines as switchable water additivesElectronic supplementary information (ESI) available: General procedures, experimental details, crystallography data. CCDC reference number 860228. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c2gc16240g

2012-01

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Parameterization of Halogens for the Density-Functional Tight-Binding Description of Halide Hydration

Variational quantum algorithm for molecular geometry optimization

Oxidation and Corrosion of Platinum–Nickel and Platinum–Cobalt Nanoparticles in an Aqueous Acidic Medium

Quantum Algorithm for Simulating Single-Molecule Electron Transport

Quantum Simulation of Molecules in Solution

Quantum algorithm for simulating molecular vibrational excitations

An analytical equation of state for ammonia at high temperatures and high pressures

Computational Investigation of the Oxygen Evolution Reaction Catalyzed by Nickel (Oxy)hydroxide Complexes

Molecular structure and interactions of water intercalated in nickel hydroxide

Effects of reduced dimensionality on the properties of magnesium hydroxide and calcium hydroxide nanostructures

Density-functional tight-binding investigation of the structure, stability and material properties of nickel hydroxide nanotubes

Point processes with Gaussian boson sampling

A differentiable quantum phase estimation algorithm

Performance of density-functional tight-binding models in describing hydrogen-bonded anionic-water clusters

Dramatic C C bond activation on protonation of the persistent nitroxyl radical TEMPO

Dramatic CC bond activation on protonation of the persistent nitroxyl radical TEMPO

Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer

Computational investigation of the hydration of alkyl diammonium cations in water clusters

Remarkably Stable Nickel Hydroxide Nanoparticles for Miniaturized Electrochemical Energy Storage

Design, synthesis, and solution behaviour of small polyamines as switchable water additives

Computational Investigation of the Hydration of Alkyl Diammonium Chlorides and Their Effect on THF/Water Phase Separation

Thermodynamic properties of refrigerants from SM sound velocity-based equation of state

Development and assessment of atomistic models for predicting static friction coefficients

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