Jacek Dziedzic
Title
Cited by
Cited by
Year
Minimal parameter implicit solvent model for ab initio electronic-structure calculations
J Dziedzic, HH Helal, CK Skylaris, AA Mostofi, MC Payne
EPL (Europhysics Letters) 95 (4), 43001, 2011
812011
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), 204103, 2011
692011
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
612016
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
412013
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), 124106, 2016
362016
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
342014
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), 214103, 2013
312013
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
222018
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
202017
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
202016
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
V Vitale, J Dziedzic, A Albaugh, AMN Niklasson, T Head-Gordon, ...
The Journal of chemical physics 146 (12), 124115, 2017
162017
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
V Vitale, J Dziedzic, A Albaugh, AMN Niklasson, T Head-Gordon, ...
The Journal of Chemical Physics 146 (12), 124115, 2017
162017
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), 074103, 2019
142019
Structure and properties of liquid Al–Cu alloys: Empirical potentials compared
J Dziedzic, S Winczewski, J Rybicki
Computational Materials Science 114, 219-232, 2016
142016
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
122017
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
112015
Hybrid quantum-classical approach for atomistic simulation of metallic systems
J Dziedzic, M Bobrowski, J Rybicki
Physical Review B 83 (22), 224114, 2011
112011
A highly-efficient technique for evaluating bond-orientational order parameters
S Winczewski, J Dziedzic, J Rybicki
Computer Physics Communications 198, 128-138, 2016
92016
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
82020
Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
G Boschetto, HT Xue, J Dziedzic, M Krompiec, CK Skylaris
The Journal of Physical Chemistry C 121 (5), 2529-2538, 2017
82017
The system can't perform the operation now. Try again later.
Articles 1–20