Follow
Jacek Dziedzic
Title
Cited by
Cited by
Year
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
1282020
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
1062011
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
932011
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
852016
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
592016
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
512014
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
432018
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
432016
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
412013
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
382017
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
312020
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
312017
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
312017
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), 1600153, 2017
312017
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
272019
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
Structure and properties of liquid Al–Cu alloys: Empirical potentials compared
J Dziedzic, S Winczewski, J Rybicki
Computational Materials Science 114, 219-232, 2016
222016
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
212020
Mechanism of Li nucleation at graphite anodes and mitigation strategies
C Peng, A Bhandari, J Dziedzic, JR Owen, CK Skylaris, D Kramer
Journal of Materials Chemistry A 9 (31), 16798-16804, 2021
152021
The system can't perform the operation now. Try again later.
Articles 1–20