List of works - Paul Kent

A Novel and Functional Single-Layer Sheet of ZnSe

scientific article published on 15 January 2015

A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Young’s modulus

scientific article published in November 2020

A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry.

scientific article published on 6 March 2017

A fast and efficient algorithm for Slater determinant updates in quantum Monte Carlo simulations

scientific article published in May 2009

Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics

article

An efficient hybrid orbital representation for quantum Monte Carlo calculations

scientific article published on 01 August 2018

Anomalous lattice dynamics near the ferroelectric instability in PbTe

scientific article published on 17 October 2011

Application Experiences on a GPU-Accelerated Arm-based HPC Testbed

scientific article published on 03 February 2023

Atomic Defects in Monolayer Titanium Carbide (Ti3C2Tx) MXene.

scientific article published on 6 September 2016

Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

scientific article published on 17 November 2014

Charge-order fluctuations in one-dimensional silicides

scientific article

Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo.

scientific article

Combining configurational energies and forces for molecular force field optimization.

scientific article published in October 2017

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

scientific article published on 25 November 2015

Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and Opportunities

scientific article published on 13 May 2019

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

scientific article

Correction to “Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides”

scholarly article published in Journal of Physical Chemistry C

Deciphering chemical order/disorder and material properties at the single-atom level

scientific article

Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo

scientific article published in November 2017

Detection of hydrogen using graphene

scientific article

Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3.

scientific article

Double transition metal MXenes with wide band gaps and novel magnetic properties

scientific article published on 01 July 2018

Effects of partial La filling and Sb vacancy defects on CoSb3 skutterudites

scholarly article in Physical Review B, vol. 95 no. 16, April 2017

Electronic structure of xDNA.

scientific article published in August 2007

Epitaxial Stabilization of Ferromagnetism in the Nanophase of FeGe

scientific article published in Physical Review Letters

Faster proton transfer dynamics of water on SnO2 compared to TiO2

scientific article published on 01 January 2011

Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo

scientific article published on 01 October 2018

Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO

scientific article published on 01 October 2018

In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides.

scientific article published on 11 June 2018

Investigating the Accuracy of Water Models through the Van Hove Correlation Function

scientific article published on 13 September 2021

Itinerant Antiferromagnetism in RuO_{2}. ⬇️

scientific article published on 15 February 2017

Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo

scientific article published in June 2017

Microstructure and a nucleation mechanism for nanoprecipitates in PbTe-AgSbTe2

scientific article published on 02 October 2009

Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water.

scientific article published on 11 October 2017

Nanodopant-induced band modulation in AgPb(m)SbTe(2+m)-type thermoelectrics

scientific article published on 20 May 2011

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

scientific article published in August 2008

Novel cooperative interactions and structural ordering in H2S-H2

scientific article published on 16 December 2011

Origin of Nanoscale Phase Stability Reversals in Titanium Oxide Polymorphs

Perspectives on van der Waals Density Functionals: The Case of TiS2

scientific article published on 15 November 2020

Polaronic transport and current blockades in epitaxial silicide nanowires and nanowire arrays

scientific article

Prediction and Characterization of MXene Nanosheet Anodes for Non-Lithium-Ion Batteries

scholarly article by Yu Xie et al published 10 September 2014 in ACS Nano

Proton Redox and Transport in MXene-Confined Water

scientific article published on 18 December 2019

Pseudogap and antiferromagnetic correlations in the hubbard model

scientific article published on 19 July 2006

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

scientific article published on 01 May 2020

Quantum Many-Body Effects in Defective Transition-Metal-Oxide Superlattices

scientific article published on 21 September 2017

Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase. ⬇️

scientific article

Quantum Monte Carlo study of the optical and diffusive properties of the vacancy defect in diamond

scientific article published on 15 August 2003

Reactive Force Field Study of Li/C Systems for Electrical Energy Storage

scientific article published in May 2015

Role of polytetrahedral structures in the elongation and rupture of gold nanowires

scientific article published on 04 November 2011

Single-Site and Monolayer Surface Hydration Energy of Anatase and Rutile Nanoparticles Using Density Functional Theory

Solvent-type-dependent polymorphism and charge transport in a long fused-ring organic semiconductor

scientific article published on 11 November 2013

Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons

Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo

scientific article published on 01 April 2015

Structure and growth of quasi-one-dimensional YSi2 nanophases on Si(100).

scientific article published on 05 December 2012

Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides

Successes and failures of Hubbard-corrected density functional theory: the case of Mg doped LiCoO2 ⬇️

scientific article published on 01 October 2014

Systematic reduction of sign errors in many-body calculations of atoms and molecules

scientific article published on 11 May 2010

Systematic study of d-wave superconductivity in the 2D repulsive Hubbard model

scientific article published on 29 November 2005

Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides

Toward a predictive theory of correlated materials

scientific article

Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids-A case study in diamond

scientific article published on 01 November 2020

Tunable one-dimensional electron gas carrier densities at nanostructured oxide interfaces.

scientific article published on 6 May 2016

Tuning from Half-Metallic to Semiconducting Behavior in SiC Nanoribbons

Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes).

scientific article published on 24 July 2015

Understanding the MXene Pseudocapacitance.

scientific article published on 20 February 2018

Understanding the origin of high-rate intercalation pseudocapacitance in Nb2O5 crystals

article published in 2013

van der Waals forces: Accurate calculation and assessment of approximate methods in dielectric nanocolloids up to 16 nm

scientific article published on 01 October 2009

List of works by Paul Kent

A Novel and Functional Single-Layer Sheet of ZnSe

A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Young’s modulus

A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry.

A fast and efficient algorithm for Slater determinant updates in quantum Monte Carlo simulations

Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics

An efficient hybrid orbital representation for quantum Monte Carlo calculations

Anomalous lattice dynamics near the ferroelectric instability in PbTe

Application Experiences on a GPU-Accelerated Arm-based HPC Testbed

Atomic Defects in Monolayer Titanium Carbide (Ti3C2Tx) MXene.

Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

Charge-order fluctuations in one-dimensional silicides

Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo.

Combining configurational energies and forces for molecular force field optimization.

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and Opportunities

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

Correction to “Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides”

Deciphering chemical order/disorder and material properties at the single-atom level

Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo

Detection of hydrogen using graphene

Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3.

Double transition metal MXenes with wide band gaps and novel magnetic properties

Effects of partial La filling and Sb vacancy defects on CoSb3 skutterudites

Electronic structure of xDNA.

Epitaxial Stabilization of Ferromagnetism in the Nanophase of FeGe

Faster proton transfer dynamics of water on SnO2 compared to TiO2

Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo

Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO

In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides.

Investigating the Accuracy of Water Models through the Van Hove Correlation Function

Itinerant Antiferromagnetism in RuO_{2}. ⬇️

Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo

Microstructure and a nucleation mechanism for nanoprecipitates in PbTe-AgSbTe2

Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water.

Nanodopant-induced band modulation in AgPb(m)SbTe(2+m)-type thermoelectrics

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

Novel cooperative interactions and structural ordering in H2S-H2

Origin of Nanoscale Phase Stability Reversals in Titanium Oxide Polymorphs

Perspectives on van der Waals Density Functionals: The Case of TiS2

Polaronic transport and current blockades in epitaxial silicide nanowires and nanowire arrays

Prediction and Characterization of MXene Nanosheet Anodes for Non-Lithium-Ion Batteries

Proton Redox and Transport in MXene-Confined Water

Pseudogap and antiferromagnetic correlations in the hubbard model

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

Quantum Many-Body Effects in Defective Transition-Metal-Oxide Superlattices

Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase. ⬇️

Quantum Monte Carlo study of the optical and diffusive properties of the vacancy defect in diamond

Reactive Force Field Study of Li/C Systems for Electrical Energy Storage

Role of polytetrahedral structures in the elongation and rupture of gold nanowires

Single-Site and Monolayer Surface Hydration Energy of Anatase and Rutile Nanoparticles Using Density Functional Theory

Solvent-type-dependent polymorphism and charge transport in a long fused-ring organic semiconductor

Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons

Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo

Structure and growth of quasi-one-dimensional YSi2 nanophases on Si(100).

Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides

Successes and failures of Hubbard-corrected density functional theory: the case of Mg doped LiCoO2 ⬇️

Systematic reduction of sign errors in many-body calculations of atoms and molecules

Systematic study of d-wave superconductivity in the 2D repulsive Hubbard model

Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides

Toward a predictive theory of correlated materials

Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids-A case study in diamond

Tunable one-dimensional electron gas carrier densities at nanostructured oxide interfaces.

Tuning from Half-Metallic to Semiconducting Behavior in SiC Nanoribbons

Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes).

Understanding the MXene Pseudocapacitance.

Understanding the origin of high-rate intercalation pseudocapacitance in Nb2O5 crystals

van der Waals forces: Accurate calculation and assessment of approximate methods in dielectric nanocolloids up to 16 nm