List of works - Nicholas D. Hine

Accurate and efficient method for the treatment of exchange in a plane-wave basis.

scientific article published in February 2006

Bromophenyl functionalization of carbon nanotubes: an ab initio study

scientific article published on 23 August 2013

Determination of Secondary Species in Solution through Pump-Selective Transient Absorption Spectroscopy and Explicit-Solvent TDDFT

scientific article published on 18 January 2019

Determination of band offsets, hybridization, and exciton binding in 2D semiconductor heterostructures.

scientific article published on 8 February 2017

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

scientific article published on 07 March 2013

Erratum: "Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals" [J. Chem. Phys. 143, 204107 (2015)].

scientific article published in June 2016

Evidence of Correlated Static Disorder in the Fenna-Matthews-Olson Complex.

scientific article published on 9 May 2017

Examining solvent effects on the ultrafast dynamics of catechol

scientific article published on 01 August 2019

Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils.

scientific article published in November 2014

Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane ⬇️

scientific article published on 01 May 2015

Implicit and explicit host effects on excitons in pentacene derivatives

scientific article published on 01 March 2018

Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding

scientific article published in Physical Review Letters

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra

scientific article published on 01 September 2010

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals. ⬇️

scientific article published on November 2015

Mapping functional groups on oxidised multi-walled carbon nanotubes at the nanometre scale.

scientific article

Multipurpose Black-Phosphorus/hBN Heterostructures.

scientific article

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red.

scientific article published in March 2017

Pressure-Induced Amorphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles.

scientific article published on 12 October 2015

Pulay forces from localized orbitals optimized in situ using a psinc basis set.

scientific article published in June 2012

Self-assembly of bis-salphen compounds: from semiflexible chains to webs of nanorings.

scientific article

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

scientific article published on 20 April 2016

Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

scientific article published on 01 August 2013

Solvent Effects on Electronic Excitations of an Organic Chromophore.

scientific article published on 25 March 2016

Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation

scientific article published on 05 March 2019

The ONETEP linear-scaling density functional theory program

scientific article published on 01 May 2020

The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study.

scientific article published on 25 January 2016

Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex.

scientific article published on 27 November 2013

Vanadium Dioxide: A Peierls-Mott Insulator Stable against Disorder

scientific article published in Physical Review Letters

List of works by Nicholas D. Hine

Accurate and efficient method for the treatment of exchange in a plane-wave basis.

Bromophenyl functionalization of carbon nanotubes: an ab initio study

Determination of Secondary Species in Solution through Pump-Selective Transient Absorption Spectroscopy and Explicit-Solvent TDDFT

Determination of band offsets, hybridization, and exciton binding in 2D semiconductor heterostructures.

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

Erratum: "Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals" [J. Chem. Phys. 143, 204107 (2015)].

Evidence of Correlated Static Disorder in the Fenna-Matthews-Olson Complex.

Examining solvent effects on the ultrafast dynamics of catechol

Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils.

Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane ⬇️

Implicit and explicit host effects on excitons in pentacene derivatives

Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals. ⬇️

Mapping functional groups on oxidised multi-walled carbon nanotubes at the nanometre scale.

Multipurpose Black-Phosphorus/hBN Heterostructures.

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red.

Pressure-Induced Amorphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles.

Pulay forces from localized orbitals optimized in situ using a psinc basis set.

Self-assembly of bis-salphen compounds: from semiflexible chains to webs of nanorings.

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

Solvent Effects on Electronic Excitations of an Organic Chromophore.

Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation

The ONETEP linear-scaling density functional theory program

The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study.

Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex.

Vanadium Dioxide: A Peierls-Mott Insulator Stable against Disorder