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Jacek Dziedzic
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The ONETEP linear-scaling density functional theory program
JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ...
The Journal of Chemical Physics 152 (17), 174111, 2020
1672020
Minimal parameter implicit solvent model for ab initio electronic-structure calculations
J Dziedzic, HH Helal, CK Skylaris, AA Mostofi, MC Payne
Europhysics Letters 95 (4), 43001, 2011
1112011
Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
NDM Hine, J Dziedzic, PD Haynes, CK Skylaris
The Journal of chemical physics 135 (20), 2011
962011
Advanced Potential Energy Surfaces for Molecular Simulation
A Albaugh, HA Boateng, RT Bradshaw, ON Demerdash, J Dziedzic, ...
The Journal of Physical Chemistry B 120 (37), 9811-9832, 2016
882016
TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
J Dziedzic, Y Mao, Y Shao, J Ponder, T Head-Gordon, M Head-Gordon, ...
The Journal of chemical physics 145 (12), 2016
692016
Large‐scale DFT calculations in implicit solvent—A case study on the T4 lysozyme L99A/M102Q protein
J Dziedzic, SJ Fox, T Fox, CS Tautermann, CK Skylaris
International Journal of Quantum Chemistry 113 (6), 771-785, 2013
572013
Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
SJ Fox, J Dziedzic, T Fox, CS Tautermann, CK Skylaris
Proteins: Structure, Function, and Bioinformatics 82 (12), 3335-3346, 2014
532014
DL_MG: A parallel multigrid Poisson and Poisson-Boltzmann solver for electronic structure calculations in vacuum and solution.
JC Womack, L Anton, J Dziedzic, PJ Hasnip, MIJ Probert, CK Skylaris
Journal of chemical theory and computation, 2018
492018
The potential of imogolite nanotubes as (co-) photocatalysts: a linear-scaling density functional theory study
E Poli, JD Elliott, LE Ratcliff, L Andrinopoulos, J Dziedzic, NDM Hine, ...
Journal of Physics: Condensed Matter 28 (7), 074003, 2016
452016
Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions
J Dziedzic, Q Hill, CK Skylaris
The Journal of Chemical Physics 139 (21), 2013
432013
Performance of the AMOEBA water model in the vicinity of QM solutes: A diagnosis using energy decomposition analysis
Y Mao, Y Shao, J Dziedzic, CK Skylaris, T Head-Gordon, M Head-Gordon
Journal of Chemical Theory and Computation 13 (5), 1963-1979, 2017
412017
The role of electrostatics in enzymes: do biomolecular force fields reflect protein electric fields?
RT Bradshaw, J Dziedzic, CK Skylaris, JW Essex
Journal of chemical information and modeling 60 (6), 3131-3144, 2020
392020
Chemically selective alternatives to photoferroelectrics for polarization‐enhanced photocatalysis: the untapped potential of hybrid inorganic nanotubes
JD Elliott, E Poli, I Scivetti, LE Ratcliff, L Andrinopoulos, J Dziedzic, ...
Advanced Science 4 (2), 2017
332017
Mutually polarizable QM/MM model with in situ optimized localized basis functions
J Dziedzic, T Head-Gordon, M Head-Gordon, CK Skylaris
The Journal of Chemical Physics 150 (7), 2019
322019
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
V Vitale, J Dziedzic, A Albaugh, A Niklasson, T Head-Gordon, CK Skylaris
The Journal of chemical physics 146 (12), 2017
322017
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
V Vitale, J Dziedzic, A Albaugh, A Niklasson, T Head-Gordon, CK Skylaris
The Journal of chemical physics 146 (12), 2017
322017
Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
J Dziedzic, A Bhandari, L Anton, C Peng, JC Womack, M Famili, D Kramer, ...
The Journal of Physical Chemistry C 124 (14), 7860-7872, 2020
252020
Electrochemistry from first-principles in the grand canonical ensemble
A Bhandari, C Peng, J Dziedzic, L Anton, JR Owen, D Kramer, ...
The Journal of Chemical Physics 155 (2), 2021
232021
Structure and properties of liquid Al–Cu alloys: Empirical potentials compared
J Dziedzic, S Winczewski, J Rybicki
Computational Materials Science 114, 219-232, 2016
232016
Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
V Vitale, J Dziedzic, SMM Dubois, H Fangohr, CK Skylaris
Journal of chemical theory and computation 11 (7), 3321-3332, 2015
232015
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