List of works - Jeffrey Neaton

A reversible single-molecule switch based on activated antiaromaticity

scientific article published on 27 October 2017

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

scientific article published in June 2015

Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes

scientific article published on 19 April 2018

An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation

scientific article published in May 2017

An automatically curated first-principles database of ferroelectrics

scientific article published on 03 March 2020

An optimally tuned range-separated hybrid starting point for <i>ab initio</i> GW plus Bethe–Salpeter equation calculations of molecules

scientific article published in 2022

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

scientific article

Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complex

scientific article published in March 2014

Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules.

scientific article

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

scholarly article by Kiran Mathew et al published November 2017 in Computational Materials Science

Band Edge Tailoring in Few-Layer Two-Dimensional Molybdenum Sulfide/Selenide Alloys

scientific article published on 14 September 2020

Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches

scientific article published in April 2015

Bi-Containing n-FeWO4 Thin Films Provide the Largest Photovoltage and Highest Stability for a Sub-2 eV Band Gap Photoanode

CO2 capture by metal-organic frameworks with van der Waals density functionals

scientific article published on 7 May 2012

CO2 induced phase transitions in diamine-appended metal-organic frameworks

scientific article

Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

article by Wendy L. Queen et al published 28 August 2014 in Chemical Science

Cooperative Carbon Dioxide Adsorption in Alcoholamine- and Alkoxyalkylamine-Functionalized Metal-Organic Frameworks

scientific article published on 26 December 2019

Cooperative Gas Adsorption without a Phase Transition in Metal-Organic Frameworks

scientific article published on 01 July 2018

Cooperative carbon capture and steam regeneration with tetraamine-appended metal-organic frameworks

scientific article published on 01 July 2020

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

scientific article

Correction: CO2 induced phase transitions in diamine-appended metal-organic frameworks

scientific article published on 02 September 2019

Correction: Enhancement of CO2 binding and mechanical properties upon diamine functionalization of M2(dobpdc) metal-organic frameworks

scientific article published on 01 July 2019

Design Rules for Self-Assembly of 2D Nanocrystal/Metal-Organic Framework Superstructures

scientific article published on 11 September 2018

Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄.

scientific article published on 30 December 2013

Determining Atomic-Scale Structure and Composition of Organo-Lead Halide Perovskites by Combining High-Resolution X-ray Absorption Spectroscopy and First-Principles Calculations

article

Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode

Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.

scientific article

Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations

Electric Field- and Strain-Induced Rashba Effect in Hybrid Halide Perovskites

scientific article published on 06 September 2016

Electron delocalization and charge mobility as a function of reduction in a metal-organic framework

scientific article published on 04 June 2018

Elucidating CO2 Chemisorption in Diamine-Appended Metal-Organic Frameworks

scientific article published on 13 December 2018

Elucidating CO2 Chemisorption in Diamine-Appended Metal–Organic Frameworks

scientific article published on 30 November 2018

Emergence of topological electronic phases in elemental lithium under pressure

scientific article published on 24 April 2019

Enhancement of CO binding and mechanical properties upon diamine functionalization of M(dobpdc) metal-organic frameworks

scientific article published on 23 May 2018

Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes ⬇️

scientific article

Expanded Analogs of Three-Dimensional Lead-Halide Hybrid Perovskites

scientific article published on 10 July 2020

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

scientific article published on May 2016

First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst

scientific article published on 01 February 2015

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks

scientific article

Formation of the layered conductive magnet CrCl2(pyrazine)2 through redox-active coordination chemistry

scientific article published on 10 September 2018

Ligand coupling symmetry correlates with thermopower enhancement in small-molecule/nanocrystal hybrid materials

scientific article published on 16 September 2014

Ligand-assisted enhancement of CO2 capture in metal-organic frameworks

scientific article published on 10 April 2012

Methane storage capabilities of diamond analogues.

scientific article

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic Frameworks

scientific article published on 24 April 2017

Physical Origins of the Transient Absorption Spectra and Dynamics in Thin-Film Semiconductors: The Case of BiVO4

Probing adsorption interactions in metal-organic frameworks using X-ray spectroscopy

scientific article

Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy

scientific article

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

scientific article published on May 2016

Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

scientific article published on 01 January 2021

Reducing Coercive-Field Scaling in Ferroelectric Thin Films via Orientation Control.

scientific article published on 11 April 2018

Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations

scientific article published on 18 July 2014

Small-Band-Gap Halide Double Perovskites

scientific article published on 31 August 2018

Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

article

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

scientific article published on 28 August 2021

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

scientific article published on 6 March 2017

Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation

scientific article

The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework

article

Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

scientific article published on 28 May 2015

Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites

scientific article published on 17 February 2014

Water Enables Efficient CO2 Capture from Natural Gas Flue Emissions in an Oxidation-Resistant Diamine-Appended Metal-Organic Framework

scientific article published on 08 August 2019

Zigzag inversion domain boundaries in indium zinc oxide-based nanowires: structure and formation

scientific article published on 15 November 2013

List of works by Jeffrey Neaton

A reversible single-molecule switch based on activated antiaromaticity

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes

An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation

An automatically curated first-principles database of ferroelectrics

An optimally tuned range-separated hybrid starting point for <i>ab initio</i> GW plus Bethe–Salpeter equation calculations of molecules

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complex

Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules.

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

Band Edge Tailoring in Few-Layer Two-Dimensional Molybdenum Sulfide/Selenide Alloys

Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches

Bi-Containing n-FeWO4 Thin Films Provide the Largest Photovoltage and Highest Stability for a Sub-2 eV Band Gap Photoanode

CO2 capture by metal-organic frameworks with van der Waals density functionals

CO2 induced phase transitions in diamine-appended metal-organic frameworks

Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

Cooperative Carbon Dioxide Adsorption in Alcoholamine- and Alkoxyalkylamine-Functionalized Metal-Organic Frameworks

Cooperative Gas Adsorption without a Phase Transition in Metal-Organic Frameworks

Cooperative carbon capture and steam regeneration with tetraamine-appended metal-organic frameworks

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

Correction: CO2 induced phase transitions in diamine-appended metal-organic frameworks

Correction: Enhancement of CO2 binding and mechanical properties upon diamine functionalization of M2(dobpdc) metal-organic frameworks

Design Rules for Self-Assembly of 2D Nanocrystal/Metal-Organic Framework Superstructures

Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄.

Determining Atomic-Scale Structure and Composition of Organo-Lead Halide Perovskites by Combining High-Resolution X-ray Absorption Spectroscopy and First-Principles Calculations

Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode

Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.

Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations

Electric Field- and Strain-Induced Rashba Effect in Hybrid Halide Perovskites

Electron delocalization and charge mobility as a function of reduction in a metal-organic framework

Elucidating CO2 Chemisorption in Diamine-Appended Metal-Organic Frameworks

Elucidating CO2 Chemisorption in Diamine-Appended Metal–Organic Frameworks

Emergence of topological electronic phases in elemental lithium under pressure

Enhancement of CO binding and mechanical properties upon diamine functionalization of M(dobpdc) metal-organic frameworks

Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes ⬇️

Expanded Analogs of Three-Dimensional Lead-Halide Hybrid Perovskites

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks

Formation of the layered conductive magnet CrCl2(pyrazine)2 through redox-active coordination chemistry

Ligand coupling symmetry correlates with thermopower enhancement in small-molecule/nanocrystal hybrid materials

Ligand-assisted enhancement of CO2 capture in metal-organic frameworks

Methane storage capabilities of diamond analogues.

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic Frameworks

Physical Origins of the Transient Absorption Spectra and Dynamics in Thin-Film Semiconductors: The Case of BiVO4

Probing adsorption interactions in metal-organic frameworks using X-ray spectroscopy

Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

Reducing Coercive-Field Scaling in Ferroelectric Thin Films via Orientation Control.

Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations

Small-Band-Gap Halide Double Perovskites

Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation

The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework

Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites

Water Enables Efficient CO2 Capture from Natural Gas Flue Emissions in an Oxidation-Resistant Diamine-Appended Metal-Organic Framework

Zigzag inversion domain boundaries in indium zinc oxide-based nanowires: structure and formation