Jacek Dziedzic
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Explore the profile of Jacek Dziedzic including associated specialties, affiliations and a list of published articles.
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18
Citations
129
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Recent Articles
1.
Mercer M, Bhandari A, Peng C, Dziedzic J, Skylaris C, Kramer D
Phys Chem Chem Phys
. 2024 May;
26(22):16175-16183.
PMID: 38804017
Graphite nanoparticles are important in energy materials applications such as lithium-ion batteries (LIBs), supercapacitors and as catalyst supports. Tuning the work function of the nanoparticles allows local control of lithiation...
2.
Kutnik P, Borys M, Nurczyk K, Domerecka W, Dziedzic J, Buszewicz G, et al.
Anaesthesiol Intensive Ther
. 2024 May;
56(1):77-82.
PMID: 38741447
Introduction: Malnutrition in surgical patients remains a common issue affecting the perioperative period. Oesophageal cancer is a disease associated with one of the highest malnutrition rates. Assessment of patient nutritional...
3.
Dziedzic J, Womack J, Ali R, Skylaris C
J Chem Phys
. 2021 Dec;
155(22):224106.
PMID: 34911310
We extend our linear-scaling approach for the calculation of Hartree-Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive...
4.
Bhandari A, Peng C, Dziedzic J, Anton L, Owen J, Kramer D, et al.
J Chem Phys
. 2021 Jul;
155(2):024114.
PMID: 34266248
Progress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can...
5.
Bhandari A, Anton L, Dziedzic J, Peng C, Kramer D, Skylaris C
J Chem Phys
. 2020 Oct;
153(12):124101.
PMID: 33003735
Density functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has...
6.
Prentice J, Aarons J, Womack J, Allen A, Andrinopoulos L, Anton L, et al.
J Chem Phys
. 2020 May;
152(17):174111.
PMID: 32384832
We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from...
7.
The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
Bradshaw R, Dziedzic J, Skylaris C, Essex J
J Chem Inf Model
. 2020 Apr;
60(6):3131-3144.
PMID: 32298113
Preorganization of large, directionally oriented, electric fields inside protein active sites has been proposed as a crucial contributor to catalytic mechanism in many enzymes, and it may be efficiently investigated...
8.
Dziedzic J, Head-Gordon T, Head-Gordon M, Skylaris C
J Chem Phys
. 2019 Feb;
150(7):074103.
PMID: 30795653
We extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem...
9.
Womack J, Anton L, Dziedzic J, Hasnip P, Probert M, Skylaris C
J Chem Theory Comput
. 2018 Feb;
14(3):1412-1432.
PMID: 29447447
The solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential-a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances...
10.
Howard J, Womack J, Dziedzic J, Skylaris C, Pritchard B, Crawford T
J Chem Theory Comput
. 2017 Oct;
13(11):5572-5581.
PMID: 28968495
We present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles...