Lista de obras - Peter D Haynes - Dominio Público Uruguay

Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids

scientific article published on 01 August 2013

Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon

artículo científico publicado en 2007

Are the structures of twist grain boundaries in silicon ordered at 0 K?

artículo científico publicado en 2006

Bromophenyl functionalization of carbon nanotubes: an ab initio study

artículo científico publicado en 2013

Cellular uptake mechanisms of functionalised multi-walled carbon nanotubes by 3D electron tomography imaging

artículo científico publicado en 2011

Comment on "Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium" [J. Chem. Phys. 145, 154102 (2016)].

artículo científico publicado en 2017

Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207)

scientific article published on 18 March 2020

Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008 J. Phys.: Condens. Matter 20 064209)

scientific article published on 18 March 2020

Corrigendum: Using ONETEP for accurate and efficient O(N) density functional calculations (2005 J. Phys.: Condens. Matter 17 5757)

scientific article published on 18 March 2020

Dynamical effects in ab initio NMR calculations: classical force fields fitted to quantum forces

artículo científico publicado en 2010

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

scientific article published on 07 March 2013

Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory

scientific article published on 01 November 2011

Erratum: "Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon" [J. Chem. Phys. 127, 164712 (2007)]

scientific article published on 01 March 2020

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)].

artículo científico publicado en 2016

Experimental signature of a topological quantum dot

artículo científico publicado en 2020

Implicit and explicit host effects on excitons in pentacene derivatives

artículo científico publicado en 2018

Introducing ONETEP: linear-scaling density functional simulations on parallel computers

artículo científico publicado en 2005

Linear-scaling density functional theory simulations of polar semiconductor nanorods

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

artículo científico publicado en 2010

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

artículo científico publicado en 2015

Linear-scaling time-dependent density-functional theory in the linear response formalism

artículo científico publicado en 2013

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

artículo científico publicado en 2014

Methods for calculating forces within quantum Monte Carlo simulations

artículo científico publicado en 2010

Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites

artículo científico publicado en 2018

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

artículo científico publicado en 2017

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code

artículo científico publicado en 2008

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

artículo científico publicado en 2013

Structural Relaxations in Electronically Excited Poly(para-phenylene)

artículo científico publicado en 2004

The ONETEP linear-scaling density functional theory program

scientific article published on 01 May 2020

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

artículo científico publicado en 2013

Lista de obras de Peter D Haynes

Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids

Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon

Are the structures of twist grain boundaries in silicon ordered at 0 K?

Bromophenyl functionalization of carbon nanotubes: an ab initio study

Cellular uptake mechanisms of functionalised multi-walled carbon nanotubes by 3D electron tomography imaging

Comment on "Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium" [J. Chem. Phys. 145, 154102 (2016)].

Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207)

Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008 J. Phys.: Condens. Matter 20 064209)

Corrigendum: Using ONETEP for accurate and efficient O(N) density functional calculations (2005 J. Phys.: Condens. Matter 17 5757)

Dynamical effects in ab initio NMR calculations: classical force fields fitted to quantum forces

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

Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory

Erratum: "Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon" [J. Chem. Phys. 127, 164712 (2007)]

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)].

Experimental signature of a topological quantum dot

Implicit and explicit host effects on excitons in pentacene derivatives

Introducing ONETEP: linear-scaling density functional simulations on parallel computers

Linear-scaling density functional theory simulations of polar semiconductor nanorods

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. ⬇️

Linear-scaling time-dependent density-functional theory in the linear response formalism

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

Methods for calculating forces within quantum Monte Carlo simulations

Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites

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

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code

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

Structural Relaxations in Electronically Excited Poly(para-phenylene)

The ONETEP linear-scaling density functional theory program

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

Using ONETEP for accurate and efficient density functional calculations