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Title: Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential

Abstract

Metallic nanostructures have become popular for applications in therapeutics, catalysts, imaging, and gene delivery. Molecular dynamics simulations are gaining influence to predict nanostructure assembly and performance; however, instantaneous polarization effects due to induced charges in the free electron gas are not routinely included. Here we present a simple, compatible, and accurate polarizable potential for gold that consists of a Lennard–Jones potential and a harmonically coupled core-shell charge pair for every metal atom. The model reproduces the classical image potential of adsorbed ions as well as surface, bulk, and aqueous interfacial properties in excellent agreement with experiment. Induced charges affect the adsorption of ions onto gold surfaces in the gas phase at a strength similar to chemical bonds while ions and charged peptides in solution are influenced at a strength similar to intermolecular bonds. The proposed model can be applied to complex gold interfaces, electrode processes, and extended to other metals.

Authors:
 [1];  [2];  [3];  [1];  [4]
+ Show Author Affiliations
  1. Univ. of Mainz (Germany)
  2. Univ. of Akron, OH (United States); Univ. of Chicago, IL (United States)
  3. Univ. of Colorado, Boulder, CO (United States)
  4. Univ. of Akron, OH (United States); Univ. of Colorado, Boulder, CO (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC); US Department of the Navy, Office of Naval Research (ONR); National Science Foundation (NSF)
OSTI Identifier:
1565675
Grant/Contract Number:  
AC02-06CH11357; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Geada, Isidro Lorenzo, Ramezani-Dakhel, Hadi, Jamil, Tariq, Sulpizi, Marialore, and Heinz, Hendrik. Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential. United States: N. p., 2018. Web. doi:10.1038/s41467-018-03137-8.
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Geada, Isidro Lorenzo, Ramezani-Dakhel, Hadi, Jamil, Tariq, Sulpizi, Marialore, & Heinz, Hendrik. Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential. United States. https://doi.org/10.1038/s41467-018-03137-8
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Geada, Isidro Lorenzo, Ramezani-Dakhel, Hadi, Jamil, Tariq, Sulpizi, Marialore, and Heinz, Hendrik. Mon . "Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential". United States. https://doi.org/10.1038/s41467-018-03137-8. https://www.osti.gov/servlets/purl/1565675.
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@article{osti_1565675,
title = {Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential},
author = {Geada, Isidro Lorenzo and Ramezani-Dakhel, Hadi and Jamil, Tariq and Sulpizi, Marialore and Heinz, Hendrik},
abstractNote = {Metallic nanostructures have become popular for applications in therapeutics, catalysts, imaging, and gene delivery. Molecular dynamics simulations are gaining influence to predict nanostructure assembly and performance; however, instantaneous polarization effects due to induced charges in the free electron gas are not routinely included. Here we present a simple, compatible, and accurate polarizable potential for gold that consists of a Lennard–Jones potential and a harmonically coupled core-shell charge pair for every metal atom. The model reproduces the classical image potential of adsorbed ions as well as surface, bulk, and aqueous interfacial properties in excellent agreement with experiment. Induced charges affect the adsorption of ions onto gold surfaces in the gas phase at a strength similar to chemical bonds while ions and charged peptides in solution are influenced at a strength similar to intermolecular bonds. The proposed model can be applied to complex gold interfaces, electrode processes, and extended to other metals.},
doi = {10.1038/s41467-018-03137-8},
journal = {Nature Communications},
number = 1,
volume = 9,
place = {United States},
year = {Mon Feb 19 00:00:00 EST 2018},
month = {Mon Feb 19 00:00:00 EST 2018}
}
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https://doi.org/10.1038/s41467-018-03137-8
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Works referenced in this record:

Force Field for Mica-Type Silicates and Dynamics of Octadecylammonium Chains Grafted to Montmorillonite
journal, November 2005

  • Heinz, Hendrik; Koerner, Hilmar; Anderson, Kelly L.
  • Chemistry of Materials, Vol. 17, Issue 23
  • DOI: 10.1021/cm0509328

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Structure, Interaction, and Dynamics of Au/Pd Bimetallic Nanoalloys Dispersed in Aqueous Ethylpyrrolidone, a Monomeric Moiety of Polyvinylpyrrolidone
journal, July 2016

  • Gupta, Aditi; Boekfa, Bundet; Sakurai, Hidehiro
  • The Journal of Physical Chemistry C, Vol. 120, Issue 31
  • DOI: 10.1021/acs.jpcc.6b05097

Exploiting Localized Surface Binding Effects to Enhance the Catalytic Reactivity of Peptide-Capped Nanoparticles
journal, July 2013

  • Coppage, Ryan; Slocik, Joseph M.; Ramezani-Dakhel, Hadi
  • Journal of the American Chemical Society, Vol. 135, Issue 30
  • DOI: 10.1021/ja402215t

Water at an electrochemical interface—a simulation study
journal, January 2009

  • Willard, Adam P.; Reed, Stewart K.; Madden, Paul A.
  • Faraday Discuss., Vol. 141
  • DOI: 10.1039/B805544K

GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)
journal, February 2013

  • Wright, Louise B.; Rodger, P. Mark; Corni, Stefano
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 3
  • DOI: 10.1021/ct301018m

An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries
journal, April 2010

  • Tyagi, Sandeep; Süzen, Mehmet; Sega, Marcello
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3376011

Biologically Programmed Synthesis of Bimetallic Nanostructures
journal, August 2006

Relativistic effects in gold chemistry. V. Group 11 dipole polarizabilities and weak bonding in monocarbonyl compounds
journal, March 1994

  • Schwerdtfeger, Peter; Bowmaker, Graham A.
  • The Journal of Chemical Physics, Vol. 100, Issue 6
  • DOI: 10.1063/1.466280

Scalable molecular dynamics with NAMD
journal, January 2005

  • Phillips, James C.; Braun, Rosemary; Wang, Wei
  • Journal of Computational Chemistry, Vol. 26, Issue 16, p. 1781-1802
  • DOI: 10.1002/jcc.20289

Tailoring Molecular Specificity Toward a Crystal Facet: a Lesson From Biorecognition Toward Pt{111}
journal, January 2013

  • Ruan, Lingyan; Ramezani-Dakhel, Hadi; Chiu, Chin-Yi
  • Nano Letters, Vol. 13, Issue 2
  • DOI: 10.1021/nl400022g

Catalysis by clusters with precise numbers of atoms
journal, July 2015

Nature of Molecular Interactions of Peptides with Gold, Palladium, and Pd−Au Bimetal Surfaces in Aqueous Solution
journal, July 2009

  • Heinz, Hendrik; Farmer, Barry L.; Pandey, Ras B.
  • Journal of the American Chemical Society, Vol. 131, Issue 28
  • DOI: 10.1021/ja900531f

Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities
journal, January 2016

  • Heinz, Hendrik; Ramezani-Dakhel, Hadi
  • Chemical Society Reviews, Vol. 45, Issue 2
  • DOI: 10.1039/C5CS00890E

The zeta potential of surface-functionalized metallic nanorod particles in aqueous solution
journal, March 2008

  • Dougherty, George M.; Rose, Klint A.; Tok, Jeffrey B. -H.
  • ELECTROPHORESIS, Vol. 29, Issue 5
  • DOI: 10.1002/elps.200700448

Surface free energies of solid metals: Estimation from liquid surface tension measurements
journal, January 1977

Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces
journal, March 2008

  • Iori, F.; Corni, S.
  • Journal of Computational Chemistry, Vol. 29, Issue 10
  • DOI: 10.1002/jcc.20928

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Elucidation of Peptide-Directed Palladium Surface Structure for Biologically Tunable Nanocatalysts
journal, May 2015

  • Bedford, Nicholas M.; Ramezani-Dakhel, Hadi; Slocik, Joseph M.
  • ACS Nano, Vol. 9, Issue 5
  • DOI: 10.1021/acsnano.5b00168

Adsorption of water on clean gold by measurement of work function changes
journal, September 1972

High-Index Faceted Noble Metal Nanocrystals
journal, May 2012

  • Quan, Zewei; Wang, Yuxuan; Fang, Jiye
  • Accounts of Chemical Research, Vol. 46, Issue 2
  • DOI: 10.1021/ar200293n

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction
journal, November 2016

Gold Nanomaterials at Work in Biomedicine
journal, April 2015

Theory of the Dielectric Constants of Alkali Halide Crystals
journal, October 1958

GolP: An atomistic force-field to describe the interaction of proteins with Au(111) surfaces in water
journal, July 2009

  • Iori, F.; Di Felice, R.; Molinari, E.
  • Journal of Computational Chemistry, Vol. 30, Issue 9
  • DOI: 10.1002/jcc.21165

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach
journal, October 2013

  • Golze, Dorothea; Iannuzzi, Marcella; Nguyen, Manh-Thuong
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 11
  • DOI: 10.1021/ct400698y

An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
journal, January 2016

Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field
journal, January 2013

  • Heinz, Hendrik; Lin, Tzu-Jen; Kishore Mishra, Ratan
  • Langmuir, Vol. 29, Issue 6
  • DOI: 10.1021/la3038846

Influence of the Shape of Nanostructured Metal Surfaces on Adsorption of Single Peptide Molecules in Aqueous Solution
journal, February 2012

Influence of surface topology and electrostatic potential on water/electrode systems
journal, January 1995

  • Siepmann, J. Ilja; Sprik, Michiel
  • The Journal of Chemical Physics, Vol. 102, Issue 1
  • DOI: 10.1063/1.469429

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Electrochemical interface between an ionic liquid and a model metallic electrode
journal, February 2007

  • Reed, Stewart K.; Lanning, Oliver J.; Madden, Paul A.
  • The Journal of Chemical Physics, Vol. 126, Issue 8
  • DOI: 10.1063/1.2464084

Molecular Mechanism of Specific Recognition of Cubic Pt Nanocrystals by Peptides and of the Concentration-Dependent Formation from Seed Crystals
journal, January 2015

  • Ramezani-Dakhel, Hadi; Ruan, Lingyan; Huang, Yu
  • Advanced Functional Materials, Vol. 25, Issue 9
  • DOI: 10.1002/adfm.201404136

Shape-Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?
journal, December 2008

  • Xia, Younan; Xiong, Yujie; Lim, Byungkwon
  • Angewandte Chemie International Edition, Vol. 48, Issue 1, p. 60-103
  • DOI: 10.1002/anie.200802248

Peptide Interactions with Metal and Oxide Surfaces
journal, October 2010

  • Vallee, Anne; Humblot, Vincent; Pradier, Claire-Marie
  • Accounts of Chemical Research, Vol. 43, Issue 10
  • DOI: 10.1021/ar100017n

New Relativistic ANO Basis Sets for Transition Metal Atoms
journal, July 2005

  • Roos, Björn O.; Lindh, Roland; Malmqvist, Per-Åke
  • The Journal of Physical Chemistry A, Vol. 109, Issue 29
  • DOI: 10.1021/jp0581126

Wettability of native silver surfaces
journal, July 1996

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
journal, September 2007

  • VandeVondele, Joost; Hutter, Jürg
  • The Journal of Chemical Physics, Vol. 127, Issue 11
  • DOI: 10.1063/1.2770708

Facet Recognition and Molecular Ordering of Ionic Liquids on Metal Surfaces
journal, November 2013

  • Jha, Kshitij C.; Liu, Hua; Bockstaller, Michael R.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 49
  • DOI: 10.1021/jp4032404

Nature of peptide wrapping onto metal nanoparticle catalysts and driving forces for size control
journal, January 2017

  • Ramezani-Dakhel, Hadi; Bedford, Nicholas M.; Woehl, Taylor J.
  • Nanoscale, Vol. 9, Issue 24
  • DOI: 10.1039/C7NR02813J

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic
journal, February 2013

  • Limmer, David T.; Willard, Adam P.; Madden, Paul
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 11
  • DOI: 10.1073/pnas.1301596110

Theory of Metal Surfaces: Induced Surface Charge and Image Potential
journal, April 1973

The interaction of a point charge with an aluminium (111) surface
journal, January 1991

Adsorption of Water on Gold
journal, November 1996

Gold Nanoparticles in Chemical and Biological Sensing
journal, February 2012

  • Saha, Krishnendu; Agasti, Sarit S.; Kim, Chaekyu
  • Chemical Reviews, Vol. 112, Issue 5
  • DOI: 10.1021/cr2001178

Active Conformation Control of Unfolded Proteins by Hyperthermal Collision with a Metal Surface
journal, September 2014

  • Rinke, Gordon; Rauschenbach, Stephan; Harnau, Ludger
  • Nano Letters, Vol. 14, Issue 10
  • DOI: 10.1021/nl502122j

Seeded Growth of Monodisperse Gold Nanorods Using Bromide-Free Surfactant Mixtures
journal, April 2013

  • Ye, Xingchen; Gao, Yuzhi; Chen, Jun
  • Nano Letters, Vol. 13, Issue 5
  • DOI: 10.1021/nl400653s

Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
journal, August 1998

High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction
journal, June 2015

Defining Rules for the Shape Evolution of Gold Nanoparticles
journal, August 2012

  • Langille, Mark R.; Personick, Michelle L.; Zhang, Jian
  • Journal of the American Chemical Society, Vol. 134, Issue 35
  • DOI: 10.1021/ja305245g

Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
journal, May 2005

Nanoparticle decoration with surfactants: Molecular interactions, assembly, and applications
journal, February 2017

Voltage equilibration for reactive atomistic simulations of electrochemical processes
journal, August 2015

  • Onofrio, Nicolas; Strachan, Alejandro
  • The Journal of Chemical Physics, Vol. 143, Issue 5
  • DOI: 10.1063/1.4927562

Distance of the image plane from metal surfaces
journal, October 1989

Zur Elektronentheorie der Metalle
journal, January 1900

Separable dual-space Gaussian pseudopotentials
journal, July 1996

DNA-based self-assembly of chiral plasmonic nanostructures with tailored optical response
journal, March 2012

  • Kuzyk, Anton; Schreiber, Robert; Fan, Zhiyuan
  • Nature, Vol. 483, Issue 7389
  • DOI: 10.1038/nature10889

Solvation and Stabilization of Metallic Nanoparticles in Ionic Liquids
journal, July 2011

  • Pensado, Alfonso S.; Pádua, Agílio A. H.
  • Angewandte Chemie International Edition, Vol. 50, Issue 37
  • DOI: 10.1002/anie.201103096

Revealing the quantum regime in tunnelling plasmonics
journal, November 2012

  • Savage, Kevin J.; Hawkeye, Matthew M.; Esteban, Rubén
  • Nature, Vol. 491, Issue 7425
  • DOI: 10.1038/nature11653

Understanding the Microscopic Origin of Gold Nanoparticle Anisotropic Growth from Molecular Dynamics Simulations
journal, November 2013

  • Meena, Santosh Kumar; Sulpizi, Marialore
  • Langmuir, Vol. 29, Issue 48
  • DOI: 10.1021/la403843n

Polarization at metal–biomolecular interfaces in solution
journal, June 2010

  • Heinz, Hendrik; Jha, Kshitij C.; Luettmer-Strathmann, Jutta
  • Journal of The Royal Society Interface, Vol. 8, Issue 55
  • DOI: 10.1098/rsif.2010.0318

Self-Assembly Properties of Recombinant Engineered Amelogenin Proteins Analyzed by Dynamic Light Scattering and Atomic Force Microscopy
journal, July 2000

  • Moradian-Oldak, J.; Paine, M. L.; Lei, Y. P.
  • Journal of Structural Biology, Vol. 131, Issue 1
  • DOI: 10.1006/jsbi.2000.4237

Platinum nanocrystals selectively shaped using facet-specific peptide sequences
journal, April 2011

  • Chiu, Chin-Yi; Li, Yujing; Ruan, Lingyan
  • Nature Chemistry, Vol. 3, Issue 5
  • DOI: 10.1038/nchem.1025

Colloidal nanoparticles as advanced biological sensors
journal, October 2014

  • Howes, Philip D.; Chandrawati, Rona; Stevens, Molly M.
  • Science, Vol. 346, Issue 6205
  • DOI: 10.1126/science.1247390

Van der Waals interactions and the limits of isolated atom models at interfaces
journal, May 2016

  • Kawai, Shigeki; Foster, Adam S.; Björkman, Torbjörn
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms11559

Characterizing heterogeneous dynamics at hydrated electrode surfaces
journal, May 2013

  • Willard, Adam P.; Limmer, David T.; Madden, Paul A.
  • The Journal of Chemical Physics, Vol. 138, Issue 18
  • DOI: 10.1063/1.4803503

Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces
journal, June 2014

  • Liu, Wei; Tkatchenko, Alexandre; Scheffler, Matthias
  • Accounts of Chemical Research, Vol. 47, Issue 11
  • DOI: 10.1021/ar500118y

Adsorption of Water on Gold Films. A Work Function and Thermal Desorption Mass Spectrometry Study
journal, January 1982

The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

The golden age: gold nanoparticles for biomedicine
journal, January 2012

  • Dreaden, Erik C.; Alkilany, Alaaldin M.; Huang, Xiaohua
  • Chem. Soc. Rev., Vol. 41, Issue 7
  • DOI: 10.1039/C1CS15237H

Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials
journal, October 2008

  • Heinz, Hendrik; Vaia, R. A.; Farmer, B. L.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 44
  • DOI: 10.1021/jp801931d

A Rational Biomimetic Approach to Structure Defect Generation in Colloidal Nanocrystals
journal, June 2014

  • Ruan, Lingyan; Ramezani-Dakhel, Hadi; Lee, Chain
  • ACS Nano, Vol. 8, Issue 7
  • DOI: 10.1021/nn501704k

Iodide Ions Control Seed-Mediated Growth of Anisotropic Gold Nanoparticles
journal, August 2008

  • Millstone, Jill E.; Wei, Wei; Jones, Matthew R.
  • Nano Letters, Vol. 8, Issue 8, p. 2526-2529
  • DOI: 10.1021/nl8016253

Zur Elektronentheorie der Metalle
journal, January 1913

Solvation and Stabilization of Metallic Nanoparticles in Ionic Liquids
journal, July 2011

  • Pensado, Alfonso S.; Pádua, Agílio A. H.
  • Angewandte Chemie, Vol. 123, Issue 37
  • DOI: 10.1002/ange.201103096

Zur Elektronentheorie der Metalle
journal, May 1928

Evaluating the covalent binding of carbapenems on BlaC using noncovalent interactions
journal, May 2021

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
text, January 2007

  • J., VandeVondele,; J., Hutter,
  • American Institute of Physics
  • DOI: 10.5167/uzh-3160

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach
text, January 2013

  • Golze, Dorothea; Iannuzzi, Marcella; Nguyen, Manh-Thuong
  • American Chemical Society
  • DOI: 10.5167/uzh-87662

Zur Elektronentheorie der Metalle
journal, January 1916

Zur Elektronentheorie der Metalle
journal, January 1902

Water at an electrochemical interface - a simulation study
text, January 2008

Separable Dual Space Gaussian Pseudo-potentials
text, January 1995

Biologically Programmed Synthesis of Bimetallic Nanostructures
journal, August 2006

Zur Elektronentheorie der Metalle
journal, January 1902

Shape-Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?
journal, December 2008

  • Xia, Younan; Xiong, Yujie; Lim, Byungkwon
  • Angewandte Chemie International Edition, Vol. 48, Issue 1, p. 60-103
  • DOI: 10.1002/anie.200802248

The zeta potential of surface-functionalized metallic nanorod particles in aqueous solution
journal, March 2008

  • Dougherty, George M.; Rose, Klint A.; Tok, Jeffrey B. -H.
  • ELECTROPHORESIS, Vol. 29, Issue 5
  • DOI: 10.1002/elps.200700448

Computational screening of biomolecular adsorption and self-assembly on nanoscale surfaces
journal, January 2009

Influence of the Shape of Nanostructured Metal Surfaces on Adsorption of Single Peptide Molecules in Aqueous Solution
journal, February 2012

Self-Assembly Properties of Recombinant Engineered Amelogenin Proteins Analyzed by Dynamic Light Scattering and Atomic Force Microscopy
journal, July 2000

  • Moradian-Oldak, J.; Paine, M. L.; Lei, Y. P.
  • Journal of Structural Biology, Vol. 131, Issue 1
  • DOI: 10.1006/jsbi.2000.4237

Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
journal, May 2005

Surface free energies of solid metals: Estimation from liquid surface tension measurements
journal, January 1977

The interaction of a point charge with an aluminum (111) surface
journal, January 1991

Nanoparticle decoration with surfactants: Molecular interactions, assembly, and applications
journal, February 2017

Gold Nanomaterials at Work in Biomedicine
journal, April 2015

An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
journal, January 2016

Structure, Interaction, and Dynamics of Au/Pd Bimetallic Nanoalloys Dispersed in Aqueous Ethylpyrrolidone, a Monomeric Moiety of Polyvinylpyrrolidone
journal, July 2016

  • Gupta, Aditi; Boekfa, Bundet; Sakurai, Hidehiro
  • The Journal of Physical Chemistry C, Vol. 120, Issue 31
  • DOI: 10.1021/acs.jpcc.6b05097

Elucidation of Peptide-Directed Palladium Surface Structure for Biologically Tunable Nanocatalysts
journal, May 2015

  • Bedford, Nicholas M.; Ramezani-Dakhel, Hadi; Slocik, Joseph M.
  • ACS Nano, Vol. 9, Issue 5
  • DOI: 10.1021/acsnano.5b00168

Peptide Interactions with Metal and Oxide Surfaces
journal, October 2010

  • Vallee, Anne; Humblot, Vincent; Pradier, Claire-Marie
  • Accounts of Chemical Research, Vol. 43, Issue 10
  • DOI: 10.1021/ar100017n

High-Index Faceted Noble Metal Nanocrystals
journal, May 2012

  • Quan, Zewei; Wang, Yuxuan; Fang, Jiye
  • Accounts of Chemical Research, Vol. 46, Issue 2
  • DOI: 10.1021/ar200293n

Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces
journal, June 2014

  • Liu, Wei; Tkatchenko, Alexandre; Scheffler, Matthias
  • Accounts of Chemical Research, Vol. 47, Issue 11
  • DOI: 10.1021/ar500118y

Force Field for Mica-Type Silicates and Dynamics of Octadecylammonium Chains Grafted to Montmorillonite
journal, November 2005

  • Heinz, Hendrik; Koerner, Hilmar; Anderson, Kelly L.
  • Chemistry of Materials, Vol. 17, Issue 23
  • DOI: 10.1021/cm0509328

Gold Nanoparticles in Chemical and Biological Sensing
journal, February 2012

  • Saha, Krishnendu; Agasti, Sarit S.; Kim, Chaekyu
  • Chemical Reviews, Vol. 112, Issue 5
  • DOI: 10.1021/cr2001178

GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)
journal, February 2013

  • Wright, Louise B.; Rodger, P. Mark; Corni, Stefano
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 3
  • DOI: 10.1021/ct301018m

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach
journal, October 2013

  • Golze, Dorothea; Iannuzzi, Marcella; Nguyen, Manh-Thuong
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 11
  • DOI: 10.1021/ct400698y

The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

Defining Rules for the Shape Evolution of Gold Nanoparticles
journal, August 2012

  • Langille, Mark R.; Personick, Michelle L.; Zhang, Jian
  • Journal of the American Chemical Society, Vol. 134, Issue 35
  • DOI: 10.1021/ja305245g

Exploiting Localized Surface Binding Effects to Enhance the Catalytic Reactivity of Peptide-Capped Nanoparticles
journal, July 2013

  • Coppage, Ryan; Slocik, Joseph M.; Ramezani-Dakhel, Hadi
  • Journal of the American Chemical Society, Vol. 135, Issue 30
  • DOI: 10.1021/ja402215t

Nature of Molecular Interactions of Peptides with Gold, Palladium, and Pd−Au Bimetal Surfaces in Aqueous Solution
journal, July 2009

  • Heinz, Hendrik; Farmer, Barry L.; Pandey, Ras B.
  • Journal of the American Chemical Society, Vol. 131, Issue 28
  • DOI: 10.1021/ja900531f

New Relativistic ANO Basis Sets for Transition Metal Atoms
journal, July 2005

  • Roos, Björn O.; Lindh, Roland; Malmqvist, Per-Åke
  • The Journal of Physical Chemistry A, Vol. 109, Issue 29
  • DOI: 10.1021/jp0581126

Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials
journal, October 2008

  • Heinz, Hendrik; Vaia, R. A.; Farmer, B. L.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 44
  • DOI: 10.1021/jp801931d

Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field
journal, January 2013

  • Heinz, Hendrik; Lin, Tzu-Jen; Kishore Mishra, Ratan
  • Langmuir, Vol. 29, Issue 6
  • DOI: 10.1021/la3038846

Understanding the Microscopic Origin of Gold Nanoparticle Anisotropic Growth from Molecular Dynamics Simulations
journal, November 2013

  • Meena, Santosh Kumar; Sulpizi, Marialore
  • Langmuir, Vol. 29, Issue 48
  • DOI: 10.1021/la403843n

Tailoring Molecular Specificity Toward a Crystal Facet: a Lesson From Biorecognition Toward Pt{111}
journal, January 2013

  • Ruan, Lingyan; Ramezani-Dakhel, Hadi; Chiu, Chin-Yi
  • Nano Letters, Vol. 13, Issue 2
  • DOI: 10.1021/nl400022g

Seeded Growth of Monodisperse Gold Nanorods Using Bromide-Free Surfactant Mixtures
journal, April 2013

  • Ye, Xingchen; Gao, Yuzhi; Chen, Jun
  • Nano Letters, Vol. 13, Issue 5
  • DOI: 10.1021/nl400653s

Active Conformation Control of Unfolded Proteins by Hyperthermal Collision with a Metal Surface
journal, September 2014

  • Rinke, Gordon; Rauschenbach, Stephan; Harnau, Ludger
  • Nano Letters, Vol. 14, Issue 10
  • DOI: 10.1021/nl502122j

Iodide Ions Control Seed-Mediated Growth of Anisotropic Gold Nanoparticles
journal, August 2008

  • Millstone, Jill E.; Wei, Wei; Jones, Matthew R.
  • Nano Letters, Vol. 8, Issue 8, p. 2526-2529
  • DOI: 10.1021/nl8016253

A Rational Biomimetic Approach to Structure Defect Generation in Colloidal Nanocrystals
journal, June 2014

  • Ruan, Lingyan; Ramezani-Dakhel, Hadi; Lee, Chain
  • ACS Nano, Vol. 8, Issue 7
  • DOI: 10.1021/nn501704k

DNA-based self-assembly of chiral plasmonic nanostructures with tailored optical response
journal, March 2012

  • Kuzyk, Anton; Schreiber, Robert; Fan, Zhiyuan
  • Nature, Vol. 483, Issue 7389
  • DOI: 10.1038/nature10889

Revealing the quantum regime in tunnelling plasmonics
journal, November 2012

  • Savage, Kevin J.; Hawkeye, Matthew M.; Esteban, Rubén
  • Nature, Vol. 491, Issue 7425
  • DOI: 10.1038/nature11653

Platinum nanocrystals selectively shaped using facet-specific peptide sequences
journal, April 2011

  • Chiu, Chin-Yi; Li, Yujing; Ruan, Lingyan
  • Nature Chemistry, Vol. 3, Issue 5
  • DOI: 10.1038/nchem.1025

Catalysis by clusters with precise numbers of atoms
journal, July 2015

Strain-induced room-temperature ferroelectricity in SrTiO3 membranes
journal, June 2020

Orthogonal colloidal quantum dot inks enable efficient multilayer optoelectronic devices
journal, September 2020

A force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution
journal, January 2014

  • Mishra, Ratan K.; Fernández-Carrasco, Lucia; Flatt, Robert J.
  • Dalton Trans., Vol. 43, Issue 27
  • DOI: 10.1039/c4dt00438h

The role of halide ions in the anisotropic growth of gold nanoparticles: a microscopic, atomistic perspective
journal, January 2016

  • Meena, Santosh Kumar; Celiksoy, Sirin; Schäfer, Philipp
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 19
  • DOI: 10.1039/c6cp01076h

Electrochemical interface between an ionic liquid and a model metallic electrode
journal, February 2007

  • Reed, Stewart K.; Lanning, Oliver J.; Madden, Paul A.
  • The Journal of Chemical Physics, Vol. 126, Issue 8
  • DOI: 10.1063/1.2464084

An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries
journal, April 2010

  • Tyagi, Sandeep; Süzen, Mehmet; Sega, Marcello
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3376011

Relativistic effects in gold chemistry. V. Group 11 dipole polarizabilities and weak bonding in monocarbonyl compounds
journal, March 1994

  • Schwerdtfeger, Peter; Bowmaker, Graham A.
  • The Journal of Chemical Physics, Vol. 100, Issue 6
  • DOI: 10.1063/1.466280

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic
journal, February 2013

  • Limmer, David T.; Willard, Adam P.; Madden, Paul
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 11
  • DOI: 10.1073/pnas.1301596110

Adsorption of Water on Gold Films. A Work Function and Thermal Desorption Mass Spectrometry Study
journal, January 1982

Characterizing heterogeneous dynamics at hydrated electrode surfaces
text, January 2013

Adsorption of Water on Gold
journal, November 1996

Van der Waals interactions and the limits of isolated atom models at interfaces
text, January 2016

  • Shigeki, Kawai,; S., Foster, Adam; Torbjörn, Björkman,
  • Nature Publishing Group
  • DOI: 10.5451/unibas-ep43459
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