J. Dziedzic

发表

Combining tight‐binding and molecular dynamics methods to model the behaviour of metals in the plastic regime

M. Bobrowski, J. Dziedzic, J. Rybicki, 2005, cond-mat/0509738.

DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution.

P. Hasnip, Matt Probert, Chris-Kriton Skylaris, 2018, Journal of chemical theory and computation.

The ONETEP linear-scaling density functional theory program.

Alice E. A. Allen, Louis P. Lee, M. Payne, 2020, The Journal of chemical physics.

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

V. Vitale, T. Head-Gordon, A. Niklasson, 2017, The Journal of chemical physics.

In-depth characterization of icosahedral ordering in liquid copper

J. Dziedzic, J. Rybicki, S. Winczewski, 2019, Computational Materials Science.

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

M. Head‐Gordon, T. Head-Gordon, Y. Shao, 2017, Journal of chemical theory and computation.

Hybrid quantum-classical approach for atomistic simulation of metallic systems

M. Bobrowski, J. Dziedzic, J. Rybicki, 2011 .

Structure of liquid gold from tight-binding driven molecular-dynamics

J. Dziedzic, J. Rybicki, 2008 .

Minimal parameter implicit solvent model for ab initio electronic-structure calculations

Arash A. Mostofi, Chris-Kriton Skylaris, Jacek Dziedzic, 2011, 1112.1268.

Large‐scale DFT calculations in implicit solvent—A case study on the T4 lysozyme L99A/M102Q protein

T. Fox, C. Tautermann, Chris-Kriton Skylaris, 2013 .

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

M. Head‐Gordon, T. Head-Gordon, Chris-Kriton Skylaris, 2019, The Journal of chemical physics.

Central-force decomposition of spline-based modified embedded atom method potential

J. Dziedzic, J. Rybicki, S. Winczewski, 2016 .

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

Chris-Kriton Skylaris, J. Dziedzic, Arihant Bhandari, 2020, The Journal of chemical physics.

Li nucleation on the graphite anode under potential control in Li-ion batteries

Chris-Kriton Skylaris, J. Dziedzic, J. Owen, 2022, Journal of Materials Chemistry A.

The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?

Richard T. Bradshaw, J. Essex, Chris-Kriton Skylaris, 2020, J. Chem. Inf. Model..

Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations

J. Dziedzic, J. Rybicki, M. Gazda, 2022, The Journal of Physical Chemistry C.

Effects of hospital facilities on patient outcomes after cancer surgery: an international, prospective, observational study

Ramadan M. Hamed, Tsz Lun Ernest Wong, Amr H. Ali, 2022, The Lancet. Global health.

Quantum-classical calculations of the nanomechanical properties of metals

J. Dziedzic, 2009 .

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

P. Haynes, A. Mostofi, N. Hine, 2016, Advanced science.

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

N D M Hine, P D Haynes, P. Haynes, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Present insight on achalasia – from diagnosis to treatment

K. Zinkiewicz, J. Dziedzic, G. Wallner, 2019, Journal of Pre-Clinical and Clinical Research.

Application of endoscopic tattooing in intraoperative localization of colon tumours and sentinel lymph nodes

K. Zinkiewicz, J. Dziedzic, Kamil Nurczyk, 2020, Journal of Pre-Clinical and Clinical Research.

Global variation in postoperative mortality and complications after cancer surgery: a multicentre, prospective cohort study in 82 countries

Ramadan M. Hamed, Tsz Lun Ernest Wong, Amr H. Ali, 2021, The Lancet.

Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory

Chris-Kriton Skylaris, J. Dziedzic, Arihant Bhandari, 2020 .

A Practical Approach to Large Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling DFT

Chris-Kriton Skylaris, J. Dziedzic, Arihant Bhandari, 2020 .

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

Benjamin P. Pritchard, T. Crawford, Chris-Kriton Skylaris, 2017, Journal of chemical theory and computation.

Analysis of the mixing rules for the Stillinger–Weber potential: a case-study of Ge–Si interactions in the liquid phase

J. Dziedzic, J. Rybicki, E. Principi, 2006 .

Structure and properties of liquid Al–Cu alloys: empirical potentials compared

J. Dziedzic, J. Rybicki, S. Winczewski, 2016 .

Mechanism of Li nucleation at graphite anodes and mitigation strategies

Chris-Kriton Skylaris, J. Dziedzic, J. Owen, 2021, Journal of Materials Chemistry A.

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

J. Dziedzic, J Dziedzic, C-K Skylaris, 2013, The Journal of chemical physics.

Electrochemistry from first-principles in the grand canonical ensemble.

Chris-Kriton Skylaris, J. Dziedzic, J. Owen, 2021, The Journal of chemical physics.

Advanced Potential Energy Surfaces for Molecular Simulation.

Jonathan W Essex, Qiao Zeng, Jay W Ponder, 2016, The journal of physical chemistry. B.

Degradation of a nano-cutting tool: An MD simulation

J. Dziedzic, J. Rybicki, M. Rychcik-Leyk, 2008 .

Combining tight‐binding and molecular dynamics methods to model the behaviour of metals in the plastic regime

M. Bobrowski, J. Dziedzic, J. Rybicki, 2005, cond-mat/0509738.

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

Chris-Kriton Skylaris, Nicholas D M Hine, Jacek Dziedzic, 2011, The Journal of chemical physics.

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

Yihan Shao, Chris-Kriton Skylaris, Jacek Dziedzic, 2016, The Journal of chemical physics.

A highly-efficient technique for evaluating bond-orientational order parameters

Jacek Dziedzic, Szymon Winczewski, Jaroslaw Rybicki, 2016, Comput. Phys. Commun..

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

T. Fox, C. Tautermann, J. Dziedzic, 2014 .

Effect of polymerization statistics on the electronic properties of copolymers for organic photovoltaics

Chris-Kriton Skylaris, J. Dziedzic, M. Krompiec, 2017 .

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

M. Head‐Gordon, Y. Shao, Chris-Kriton Skylaris, 2017, Journal of chemical theory and computation.

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

Hans Fangohr, Simon M-M Dubois, Chris-Kriton Skylaris, 2015, Journal of chemical theory and computation.

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

P. Haynes, N. Hine, Chris-Kriton Skylaris, 2011, The Journal of chemical physics.