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Advanced Potential Energy Surfaces for Molecular Simulation

artículo científico publicado en 2016

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

Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces

artículo científico publicado en 2020

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

Generation of Quantum Configurational Ensembles Using Approximate Potentials

artículo científico publicado en 2021

Materials and Molecular Modeling at the Exascale

artículo científico publicado en 2022

Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports

scientific article published on 01 September 2019

Mutually polarizable QM/MM model with in situ optimized localized basis functions

scientific article published on 01 February 2019

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis

artículo científico publicado en 2017

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

scientific article published on 27 March 2020

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

artículo científico publicado en 2016

The ONETEP linear-scaling density functional theory program

scientific article published on 01 May 2020

Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models

artículo científico publicado en 2022

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