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Lista de obras de Jacek Dziedzic

Advanced Potential Energy Surfaces for Molecular Simulation

artículo científico publicado en 2016

Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP.

artículo científico publicado en 2015

Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes

artículo científico publicado en 2016

DL_MG: A parallel multigrid Poisson and Poisson-Boltzmann solver for electronic structure calculations in vacuum and solution.

artículo científico publicado en 2018

Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site

artículo científico publicado en 2014

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

artículo científico publicado en 2020

Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory

artículo científico publicado en 2017

Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions

artículo científico publicado en 2013

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

scientific article published on 01 February 2019

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

artículo científico publicado en 2017

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

artículo científico publicado en 2017

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

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

artículo científico publicado en 2016

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