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Single-photon emitters in hexagonal boron nitride: a review of progress

Reports on progress in physics, 2020-04, Vol.83 (4), p.044501-044501

2020

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Identifying carbon as the source of visible single-photon emission from hexagonal boron nitride

Nature materials, 2021-03, Vol.20 (3), p.321-328

2021

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Gold surfaces and nanoparticles are protected by Au(0)–thiyl species and are destroyed when Au(I)–thiolates form

Proceedings of the National Academy of Sciences - PNAS, 2016-03, Vol.113 (11), p.E1424-E1433

2016

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Accurate prediction of the properties of materials using the CAM‐B3LYP density functional

Journal of computational chemistry, 2021-08, Vol.42 (21), p.1486-1497

2021

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Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation

Physical review. B, 2018-02, Vol.97 (6), Article 064101

2018

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Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries

Journal of chemical theory and computation, 2013-07, Vol.9 (7), p.3240-3251

2013

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Assignment of the Q-bands of the chlorophylls: coherence loss via Qx - Qy mixing

Scientific reports, 2013-09, Vol.3 (1), p.2761, Article 2761

2013

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Bioferroelectric Properties of Glycine Crystals

The journal of physical chemistry letters, 2019-03, Vol.10 (6), p.1319-1324

2019

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Controlling piezoresistance in single molecules through the isomerisation of bullvalenes

Nature communications, 2023-10, Vol.14 (1), p.6089-6089, Article 6089

2023

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Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations

The journal of physical chemistry. B, 2006-08, Vol.110 (31), p.15624-15632

2006

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Faraday cage screening reveals intrinsic aspects of the van der Waals attraction

Proceedings of the National Academy of Sciences - PNAS, 2018-10, Vol.115 (44), p.E10295-E10302

2018

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Mixed-Valence Systems: Fundamentals, Synthesis, Electron Transfer, and Applications

1, 2023

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Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (38), p.24641-24665

2015

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Computational methods for large systems: electronic structure approaches for biotechnology and nanotechnology

Reimers, Jeffrey R

1, 2011

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Q|R: quantum‐based refinement

Acta crystallographica. Section D, Biological crystallography., 2017-01, Vol.73 (1), p.45-52

2017

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Quantum entanglement between electronic and vibrational degrees of freedom in molecules

The Journal of chemical physics, 2011-12, Vol.135 (24), p.244110-244110-11

2011

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“Polytopal Rearrangement Model of Stereoisomerization” and Its Potential as the Basis for a Systematic Model of All Stereoisomerism

ACS Organic & Inorganic Au, 2024-08, Vol.4 (4), p.356-372

2024

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Chemical Analysis of the Superatom Model for Sulfur-Stabilized Gold Nanoparticles

Journal of the American Chemical Society, 2010-06, Vol.132 (24), p.8378-8384

2010

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The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: implications for density-functional calculations of molecular-electronic conduction

The Journal of chemical physics, 2005-03, Vol.122 (9), p.094708-094708

2005

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A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

Proceedings of the National Academy of Sciences - PNAS, 2015-11, Vol.112 (45), p.E6101-E6110

2015

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Weak, Strong, and Coherent Regimes of Fröhlich Condensation and Their Applications to Terahertz Medicine and Quantum Consciousness

Proceedings of the National Academy of Sciences - PNAS, 2009-03, Vol.106 (11), p.4219-4224

2009

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Chlorophyll spectroscopy: conceptual basis, modern high-resolution approaches, and current challenges

Proceedings of the Estonian Academy of Sciences, 2022-01, Vol.71 (2), p.127-164

2022

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Ultraviolet photodissociation action spectroscopy of the N-pyridinium cation

The Journal of chemical physics, 2015-01, Vol.142 (1), p.014301-014301

2015

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Successful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory

Journal of the American Chemical Society, 2007-08, Vol.129 (34), p.10402-10407

2007

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Noel S. Hush

The journal of physical chemistry. B, 2019-05, Vol.123 (18), p.3885-3886

Reimers, Jeffrey R

2019

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Single-photon emitters in hexagonal boron nitride: a review of progress

Identifying carbon as the source of visible single-photon emission from hexagonal boron nitride

Gold surfaces and nanoparticles are protected by Au(0)–thiyl species and are destroyed when Au(I)–thiolates form

Accurate prediction of the properties of materials using the CAM‐B3LYP density functional

Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation

Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries

Assignment of the Q-bands of the chlorophylls: coherence loss via Qx - Qy mixing

Bioferroelectric Properties of Glycine Crystals

Controlling piezoresistance in single molecules through the isomerisation of bullvalenes

Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations

Faraday cage screening reveals intrinsic aspects of the van der Waals attraction

Mixed-Valence Systems: Fundamentals, Synthesis, Electron Transfer, and Applications

Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections

Computational methods for large systems: electronic structure approaches for biotechnology and nanotechnology

Q|R: quantum‐based refinement

Quantum entanglement between electronic and vibrational degrees of freedom in molecules

“Polytopal Rearrangement Model of Stereoisomerization” and Its Potential as the Basis for a Systematic Model of All Stereoisomerism

Chemical Analysis of the Superatom Model for Sulfur-Stabilized Gold Nanoparticles

The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: implications for density-functional calculations of molecular-electronic conduction

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

Weak, Strong, and Coherent Regimes of Fröhlich Condensation and Their Applications to Terahertz Medicine and Quantum Consciousness

Chlorophyll spectroscopy: conceptual basis, modern high-resolution approaches, and current challenges

Ultraviolet photodissociation action spectroscopy of the N-pyridinium cation

Successful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory

Noel S. Hush

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