Search research articles
Contact Us
Filters
Showing results (1-10 of 21) with videos related to
Page
of 3
Sort By:
Journal of Chemical Theory and Computation
|
April 30, 2025
Novel Method for Realistically Simulating the Deposition of Thin Films from the Gas Phase and its Application to Study the Growth of Thin Gold Film on Crystalline Silicon
Szymon Winczewski, Jacek Dziedzic, Marcin Łapiński, et al.
The Journal of Chemical Physics
|
December 16, 2021
Massively parallel linear-scaling Hartree-Fock exchange and hybrid exchange-correlation functionals with plane wave basis set accuracy
Jacek Dziedzic, James C Womack, Rozh Ali, et al.
Journal of Chemical Information and Modeling
|
April 17, 2020
The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
Richard T Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris, et al.
The Journal of Chemical Physics
|
February 24, 2019
Mutually polarizable QM/MM model with in situ optimized localized basis functions
Jacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon, et al.
The Journal of Chemical Physics
|
December 2, 2011
Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory
Nicholas D M Hine, Jacek Dziedzic, Peter D Haynes, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
Valerio Vitale, Jacek Dziedzic, Simon M-M Dubois, et al.
The Journal of Chemical Physics
|
October 2, 2020
Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
Arihant Bhandari, Lucian Anton, Jacek Dziedzic, et al.
Proteins
|
September 13, 2014
Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site
Stephen J Fox, Jacek Dziedzic, Thomas Fox, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 28, 2024
Tuning the work function of graphite nanoparticles <i>via</i> edge termination
Michael P Mercer, Arihant Bhandari, Chao Peng, et al.
Journal of Chemical Theory and Computation
|
April 22, 2017
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
Yuezhi Mao, Yihan Shao, Jacek Dziedzic, et al.
Page
of 3
Search research articles
Search
Showing results (1-10 of 21) with videos related to
Sort By:
Page
of 3
Journal of Chemical Theory and Computation
|
April 30, 2025
Novel Method for Realistically Simulating the Deposition of Thin Films from the Gas Phase and its Application to Study the Growth of Thin Gold Film on Crystalline Silicon
Szymon Winczewski, Jacek Dziedzic, Marcin Łapiński, et al.
The Journal of Chemical Physics
|
December 16, 2021
Massively parallel linear-scaling Hartree-Fock exchange and hybrid exchange-correlation functionals with plane wave basis set accuracy
Jacek Dziedzic, James C Womack, Rozh Ali, et al.
Journal of Chemical Information and Modeling
|
April 17, 2020
The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
Richard T Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris, et al.
The Journal of Chemical Physics
|
February 24, 2019
Mutually polarizable QM/MM model with in situ optimized localized basis functions
Jacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon, et al.
The Journal of Chemical Physics
|
December 2, 2011
Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory
Nicholas D M Hine, Jacek Dziedzic, Peter D Haynes, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
Valerio Vitale, Jacek Dziedzic, Simon M-M Dubois, et al.
The Journal of Chemical Physics
|
October 2, 2020
Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
Arihant Bhandari, Lucian Anton, Jacek Dziedzic, et al.
Proteins
|
September 13, 2014
Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site
Stephen J Fox, Jacek Dziedzic, Thomas Fox, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 28, 2024
Tuning the work function of graphite nanoparticles <i>via</i> edge termination
Michael P Mercer, Arihant Bhandari, Chao Peng, et al.
Journal of Chemical Theory and Computation
|
April 22, 2017
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
Yuezhi Mao, Yihan Shao, Jacek Dziedzic, et al.
Page
of 3