Exploiting Localized Surface Binding Effects to Enhance the Catalytic Reactivity of Peptide-Capped Nanoparticles
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July 2013 |
CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data
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July 2013 |
The Surface Free Energies of Solid Chemical Elements: Calculation from Internal Free Enthalpies of Atomization
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November 1982 |
Determination of the anisotropy of surface free energy of fine metal particles
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January 1986 |
Building two-dimensional materials one row at a time: Avoiding the nucleation barrier
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December 2018 |
Nature of Molecular Interactions of Peptides with Gold, Palladium, and Pd−Au Bimetal Surfaces in Aqueous Solution
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July 2009 |
DREIDING: a generic force field for molecular simulations
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December 1990 |
Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities
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January 2016 |
Surface free energies of solid metals: Estimation from liquid surface tension measurements
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January 1977 |
Quantitative Prediction of Position and Orientation for Platonic Nanoparticles at Liquid/Liquid Interfaces
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January 2018 |
Differential Surface Elemental Distribution Leads to Significantly Enhanced Stability of PtNi-Based ORR Catalysts
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December 2019 |
Peptide Templates for Nanoparticle Synthesis Derived from Polymerase Chain Reaction-Driven Phage Display
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January 2004 |
How Fast-Folding Proteins Fold
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October 2011 |
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
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January 2011 |
Anisotropic Metal Nanoparticles: Synthesis, Assembly, and Optical Applications
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July 2005 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
The compression of some rare earth elements
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April 1964 |
Shape-Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?
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December 2008 |
DNA-mediated nanoparticle crystallization into Wulff polyhedra
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November 2013 |
Facet Recognition and Molecular Ordering of Ionic Liquids on Metal Surfaces
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November 2013 |
CHARMM-GUI: A web-based graphical user interface for CHARMM
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March 2008 |
Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution
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April 2014 |
Carbon Nanotube Dispersion in Solvents and Polymer Solutions: Mechanisms, Assembly, and Preferences
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October 2016 |
Reliable computational design of biological-inorganic materials to the large nanometer scale using Interface-FF
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May 2017 |
Adsorption mechanism of single amino acid and surfactant molecules to Au {111} surfaces in aqueous solution: design rules for metal-binding molecules
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January 2011 |
Trends of the surface relaxations, surface energies, and work functions of the 4 d transition metals
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August 1992 |
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
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December 2015 |
Highly optimized embedded-atom-method potentials for fourteen fcc metals
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April 2011 |
Reversible Hydrophobicity–Hydrophilicity Transition Modulated by Surface Curvature
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April 2018 |
Chemisorption of oxygen on aluminum surfaces
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January 1984 |
Exploring stereographic surface energy maps of cubic metals via an effective pair-potential approach
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January 2016 |
Long-Range Hierarchical Nanocrystal Assembly Driven by Molecular Structural Transformation
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November 2018 |
Stability, surface features, and atom leaching of palladium nanoparticles: toward prediction of catalytic functionality
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January 2013 |
Surface energies of elemental crystals
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September 2016 |
Polarization at metal–biomolecular interfaces in solution
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June 2010 |
Versatile Monazite: Resolving geological records and solving challenges in materials science: Monazite as a promising long-term radioactive waste matrix: Benefits of high-structural flexibility and chemical durability
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May 2013 |
Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces
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June 2014 |
Molecular biomimetics: nanotechnology through biology
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September 2003 |
Atomic-Scale Structure and Stress Release Mechanism in Core–Shell Nanoparticles
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November 2018 |
Peptide-Assisted 2-D Assembly toward Free-Floating Ultrathin Platinum Nanoplates as Effective Electrocatalysts
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April 2019 |
Three-dimensional coordinates of individual atoms in materials revealed by electron tomography
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September 2015 |
Force Field for Mica-Type Silicates and Dynamics of Octadecylammonium Chains Grafted to Montmorillonite
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November 2005 |
Degree of localization of the exchange-correlation hole and its influence on the ground-state (structural and magnetic) properties of d metals
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October 2001 |
GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)
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February 2013 |
Surface energy anisotropy measurements on a small cuboctahedron of gold observed by high resolution electron microscopy (HREM)
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August 1988 |
A LEED analysis for the Ni(111)−(2 × 2)−O surface structure: Evidence for oxygen-induced relaxations of both vertical and lateral types in the close packed surface layer of nickel
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June 1990 |
Observing crystal nucleation in four dimensions using atomic electron tomography
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June 2019 |
Tailoring Molecular Specificity Toward a Crystal Facet: a Lesson From Biorecognition Toward Pt{111}
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January 2013 |
Theory of surface stress and surface reconstruction
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February 1991 |
Structure study of oxygen-adsorbed Ni(111) surface by high energy ion scattering
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January 1982 |
Elastic Properties of Metals and Alloys, I. Iron, Nickel, and Iron‐Nickel Alloys
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July 1973 |
Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)
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February 2016 |
The equilibrium shape and surface energy anisotropy of clean platinum
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December 1990 |
Topotactic Interconversion of Nanoparticle Superlattices
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August 2013 |
Enhanced strength–ductility synergy in ultrafine-grained eutectic high-entropy alloys by inheriting microstructural lamellae
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January 2019 |
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
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May 2000 |
Elucidation of Peptide-Directed Palladium Surface Structure for Biologically Tunable Nanocatalysts
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May 2015 |
Understanding the Surface Reactivity of Ligand-Protected Metal Nanoparticles for Biomass Upgrading
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April 2020 |
Oxygen chemisorption on aluminum single crystals: Site determination by LEED studies
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January 1979 |
Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction
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November 2016 |
The surface energy of metals
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August 1998 |
Predicting supramolecular self-assembly on reconstructed metal surfaces
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January 2014 |
Development and testing of a general amber force field
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January 2004 |
Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems
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May 2008 |
Review of surface tension data for metallic elements and alloys: Part 1 – Pure metals
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December 2006 |
Influence of the Shape of Nanostructured Metal Surfaces on Adsorption of Single Peptide Molecules in Aqueous Solution
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February 2012 |
Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field
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January 2013 |
Effect of Core Morphology on the Structural Asymmetry of Alkanethiol Monolayer-Protected Gold Nanoparticles
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October 2018 |
Molecular Mechanism of Specific Recognition of Cubic Pt Nanocrystals by Peptides and of the Concentration-Dependent Formation from Seed Crystals
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January 2015 |
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
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September 1998 |
Wettability of native silver surfaces
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July 1996 |
New Electronic Interactions in Rare-Earth Metals at High Pressure
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October 1973 |
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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January 1996 |
Nature of peptide wrapping onto metal nanoparticle catalysts and driving forces for size control
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January 2017 |
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys
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June 1986 |
An ab Initio CFF93 All-Atom Force Field for Polycarbonates
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April 1994 |
Low-Temperature Charging Dynamics of the Ionic Liquid and Its Gating Effect on FeSe 0.5 Te 0.5 Superconducting Films
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April 2019 |
Structure and energetics of ligand binding to proteins:Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system
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January 1988 |
Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy
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January 2015 |
High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction
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June 2015 |
Nanoparticle decoration with surfactants: Molecular interactions, assembly, and applications
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February 2017 |
Interpretable molecular models for molybdenum disulfide and insight into selective peptide recognition
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January 2020 |
Understanding Chemical Bonding in Alloys and the Representation in Atomistic Simulations
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May 2018 |
Effects of carbon and nitrogen on the elastic constants of AISI type 304 stainless steel
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April 1985 |
Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential
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February 2018 |
Free energy of adsorption of supported lipid bilayers from molecular dynamics simulation
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November 2016 |
Vacancy-formation energies at the (111) surface and in bulk Al, Cu, Ag, and Rh
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July 1993 |
Solvation and Stabilization of Metallic Nanoparticles in Ionic Liquids
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July 2011 |
Atomic Charges for Classical Simulations of Polar Systems
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November 2004 |
Elastic Constants of Thorium Single Crystals in the Range 77–400°K
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January 1959 |
The golden age: gold nanoparticles for biomedicine
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January 2012 |
Review of data for the surface tension of pure metals
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January 1993 |
Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials
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October 2008 |
Tight-binding potentials for sputtering simulations with fcc and bcc metals
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February 2001 |
Study on failure mechanism of Cu-polyethylene-Cu sandwich structure by molecular dynamics simulation
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November 2018 |
Phenylalanine near Inorganic Surfaces: Conformational Statistics vs Specific Chemistry
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February 2008 |