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

Biotic–Abiotic Interactions: Factors that Influence Peptide–Graphene Interactions

(2015) Steve S. Kim et al.   ACS Applied Materials & Interfaces

Elucidation of Peptide-Directed Palladium Surface Structure for Biologically Tunable Nanocatalysts

(2015) Nicholas M. Bedford et al.   ACS Nano

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

(2015) Hadi Ramezani-Dakhel et al.   ADVANCED FUNCTIONAL MATERIALS

Organic–Inorganic Hybrid Nanocomposite-Based Gas Sensors for Environmental Monitoring

(2015) Ajeet Kaushik et al.   CHEMICAL REVIEWS

Computation of the binding free energy of peptides to graphene in explicit water

(2015) Corrinne M. Welch et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulations of Adsorption of Catechol and Related Phenolic Compounds to Alumina Surfaces

(2015) In-Chul Yeh et al.   Journal of Physical Chemistry C

Charge Transfer Absorption and Emission at ZnO/Organic Interfaces

(2015) Fortunato Piersimoni et al.   Journal of Physical Chemistry Letters

Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces

(2015) Marta Corno et al.   LANGMUIR

Calcium carbonate nucleation driven by ion binding in a biomimetic matrix revealed by in situ electron microscopy

(2015) Paul J. M. Smeets et al.   NATURE MATERIALS

Three-dimensional coordinates of individual atoms in materials revealed by electron tomography

(2015) Rui Xu et al.   NATURE MATERIALS

Atomic-scale identification of Pd leaching in nanoparticle catalyzed C–C coupling: effects of particle surface disorder

(2015) Beverly D. Briggs et al.   Chemical Science

A Rational Biomimetic Approach to Structure Defect Generation in Colloidal Nanocrystals

(2014) Lingyan Ruan et al.   ACS Nano

Phage Nanofibers Induce Vascularized Osteogenesis in 3D Printed Bone Scaffolds

(2014) Jianglin Wang et al.   ADVANCED MATERIALS

Chemically Specific Multiscale Modeling of Clay-Polymer Nanocomposites Reveals Intercalation Dynamics, Tactoid Self-Assembly and Emergent Materials Properties

(2014) James L. Suter et al.   ADVANCED MATERIALS

Prediction of Specific Biomolecule Adsorption on Silica Surfaces as a Function of pH and Particle Size

(2014) Fateme S. Emami et al.   CHEMISTRY OF MATERIALS

Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution

(2014) Fateme S. Emami et al.   CHEMISTRY OF MATERIALS

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

(2014) Ratan K. Mishra et al.   DALTON TRANSACTIONS

Molecular Mechanism of Selective Binding of Peptides to Silicon Surface

(2014) Sathish Kumar Ramakrishnan et al.   Journal of Chemical Information and Modeling

Engineering a Robust Photovoltaic Device with Quantum Dots and Bacteriorhodopsin

(2014) Venkatesan Renugopalakrishnan et al.   Journal of Physical Chemistry C

Interface Engineering in Inorganic-Absorber Nanostructured Solar Cells

(2014) Katherine E. Roelofs et al.   Journal of Physical Chemistry Letters

Charge Separation and Exciton Dynamics at Polymer/ZnO Interface from First-Principles Simulations

(2014) Guangfen Wu et al.   Journal of Physical Chemistry Letters

New Insight into the Stability of CaCO3 Surfaces and Nanoparticles via Molecular Simulation

(2014) A. Matthew Bano et al.   LANGMUIR

Bioinspired structural materials

(2014) Ulrike G. K. Wegst et al.   NATURE MATERIALS

Interaction of substituted poly(phenyleneethynylene)s with ligand-stabilized CdS nanoparticles

(2014) Hua Liu et al.   Journal of Materials Chemistry A

Electronic Properties of a Graphene Device with Peptide Adsorption: Insight from Simulation

(2013) Brahim Akdim et al.   ACS Applied Materials & Interfaces

Simultaneously Strong and Tough Ultrafine Continuous Nanofibers

(2013) Dimitry Papkov et al.   ACS Nano

Multifunctional Analytical Platform on a Paper Strip: Separation, Preconcentration, and Subattomolar Detection

(2013) Abdennour Abbas et al.   ANALYTICAL CHEMISTRY

Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces

(2013) Alexey V. Akimov et al.   CHEMICAL REVIEWS

Transparent Conducting Oxides of Relevance to Organic Electronics: Electronic Structures of Their Interfaces with Organic Layers

(2013) Hong Li et al.   CHEMISTRY OF MATERIALS

Morse potential derived from first principles

(2013) Raimundo N. Costa Filho et al.   EPL

An Explicit Consideration of Desolvation is Critical to Binding Free Energy Calculations of Charged Molecules at Ionic Surfaces

(2013) Toshifumi Mori et al.   Journal of Chemical Theory and Computation

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

(2013) Louise B. Wright et al.   Journal of Chemical Theory and Computation

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

(2013) Dorothea Golze et al.   Journal of Chemical Theory and Computation

Does Dispersion Dominate over H-Bonds in Drug–Surface Interactions? The Case of Silica-Based Materials As Excipients and Drug-Delivery Agents

(2013) Massimo Delle Piane et al.   Journal of Chemical Theory and Computation

Conformational Behavior of Genetically-Engineered Dodecapeptides as a Determinant of Binding Affinity for Gold.

(2013) Stefano Corni et al.   Journal of Physical Chemistry C

Facet Recognition and Molecular Ordering of Ionic Liquids on Metal Surfaces

(2013) Kshitij C. Jha et al.   Journal of Physical Chemistry C

First-Principles-Based Force Field for the Interaction of Proteins with Au(100)(5 × 1): An Extension of GolP-CHARMM

(2013) Louise B. Wright et al.   Journal of Physical Chemistry C

Force Field for Tricalcium Silicate and Insight into Nanoscale Properties: Cleavage, Initial Hydration, and Adsorption of Organic Molecules

(2013) Ratan K. Mishra et al.   Journal of Physical Chemistry C

Understanding the Control of Mineralization by Polyelectrolyte Additives: Simulation of Preferential Binding to Calcite Surfaces

(2013) Jia-Wei Shen et al.   Journal of Physical Chemistry C

Electric Double Layer at the Rutile (110) Surface. 4. Effect of Temperature and pH on the Adsorption and Dynamics of Ions

(2013) M. Předota et al.   Journal of Physical Chemistry C

Exploiting Localized Surface Binding Effects to Enhance the Catalytic Reactivity of Peptide-Capped Nanoparticles

(2013) Ryan Coppage et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding the Microscopic Origin of Gold Nanoparticle Anisotropic Growth from Molecular Dynamics Simulations

(2013) Santosh Kumar Meena et al.   LANGMUIR

Interactions at the Silica–Peptide Interface: The Influence of Particle Size and Surface Functionality

(2013) Valeria Puddu et al.   LANGMUIR

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

(2013) Hendrik Heinz et al.   LANGMUIR

Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials

(2013) Tao Liang et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS

Tailoring Molecular Specificity Toward a Crystal Facet: a Lesson From Biorecognition Toward Pt{111}

(2013) Lingyan Ruan et al.   NANO LETTERS

Targeted Drug Delivery in Cancer Cells with Red-Light Photoactivated Mesoporous Silica Nanoparticles

(2013) Stephan A. Mackowiak et al.   NANO LETTERS

DNA-mediated nanoparticle crystallization into Wulff polyhedra

(2013) Evelyn Auyeung et al.   NATURE

Three-dimensional imaging of dislocations in a nanoparticle at atomic resolution

(2013) Chien-Chun Chen et al.   NATURE

Enabling direct H2O2 production through rational electrocatalyst design

(2013) Samira Siahrostami et al.   NATURE MATERIALS

Wetting translucency of graphene

(2013) Chih-Jen Shih et al.   NATURE MATERIALS

Efficient conformational sampling of peptides adsorbed onto inorganic surfaces: insights from a quartz binding peptide

(2013) Louise B. Wright et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stability, surface features, and atom leaching of palladium nanoparticles: toward prediction of catalytic functionality

(2013) Hadi Ramezani-Dakhel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multi-L10Domain CoPt and FePt Nanoparticles Revealed by Electron Microscopy

(2013) F. Tournus et al.   PHYSICAL REVIEW LETTERS

Surface modification of inorganic nanoparticles for development of organic–inorganic nanocomposites—A review

(2013) Sarita Kango et al.   PROGRESS IN POLYMER SCIENCE

Unusually stable ~100-fold reversible and instantaneous swelling of inorganic layered materials

(2013) Fengxia Geng et al.   Nature Communications

Peptide Adsorption on Silica Nanoparticles: Evidence of Hydrophobic Interactions

(2012) Valeria Puddu et al.   ACS Nano

Clay minerals for nanocomposites and biotechnology: surface modification, dynamics and responses to stimuli

(2012) H. Heinz   CLAY MINERALS

Interlaboratory CEC and Exchangeable Cation Study of Bentonite Buffer Materials: I. Cu(II)-triethylenetetramine Method

(2012) Reiner Dohrmann et al.   CLAYS AND CLAY MINERALS

The thermodynamics of calcite nucleation at organic interfaces: Classical vs. non-classical pathways

(2012) Q. Hu et al.   FARADAY DISCUSSIONS

Simulation of Fracture Nucleation in Cross-Linked Polymer Networks

(2012) J. C. Moller et al.   JOM

Stable vortex magnetite nanorings colloid: Micromagnetic simulation and experimental demonstration

(2012) Yong Yang et al.   JOURNAL OF APPLIED PHYSICS

Amino acid analogues bind to carbon nanotube via π-π interactions: Comparison of molecular mechanical and quantum mechanical calculations

(2012) Zaixing Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling the interaction of seven bisphosphonates with the hydroxyapatite(100) face

(2012) Chunyu Chen et al.   JOURNAL OF MOLECULAR MODELING

Dipole-Assisted Charge Separation in Organic–Inorganic Hybrid Photovoltaic Heterojunctions: Insight from First-Principles Simulations

(2012) Zi Li et al.   Journal of Physical Chemistry C

Surface Effects on Catechol/Semiconductor Interfaces

(2012) Arrigo Calzolari et al.   Journal of Physical Chemistry C

A Density Functional Theory Study of Cytosine on Au(111)

(2012) Marta Rosa et al.   Journal of Physical Chemistry C

Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: In Situ XAS and DFT Study

(2012) Daniel Friebel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Does Adsorption at Hydroxyapatite Surfaces Induce Peptide Folding? Insights from Large-Scale B3LYP Calculations

(2012) Albert Rimola et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemistry of Aqueous Silica Nanoparticle Surfaces and the Mechanism of Selective Peptide Adsorption

(2012) Siddharth V. Patwardhan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electron tomography at 2.4-ångström resolution

(2012) M. C. Scott et al.   NATURE

Structurally ordered intermetallic platinum–cobalt core–shell nanoparticles with enhanced activity and stability as oxygen reduction electrocatalysts

(2012) Deli Wang et al.   NATURE MATERIALS

Atomic-scale determination of surface facets in gold nanorods

(2012) Bart Goris et al.   NATURE MATERIALS

Interlayer binding energy of graphite: A mesoscopic determination from deformation

(2012) Ze Liu et al.   PHYSICAL REVIEW B

Direction-Specific Interactions Control Crystal Growth by Oriented Attachment

(2012) D. Li et al.   SCIENCE

Influence of the Shape of Nanostructured Metal Surfaces on Adsorption of Single Peptide Molecules in Aqueous Solution

(2012) Jie Feng et al.   Small

Exploring the mechanism of Stille C–C coupling viapeptide-capped Pd nanoparticles results in low temperature reagent selectivity

(2012) Dennis B. Pacardo et al.   Catalysis Science & Technology

Mechanized Silica Nanoparticles: A New Frontier in Theranostic Nanomedicine

(2011) Michael W. Ambrogio et al.   ACCOUNTS OF CHEMICAL RESEARCH

Control over Self-Assembly of Diblock Copolymers on Hexagonal and Square Templates for High Area Density Circuit Boards

(2011) Jie Feng et al.   ACS Nano

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

(2011) David A. Bardwell et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Two-Dimensional Dielectric Nanosheets: Novel Nanoelectronics From Nanocrystal Building Blocks

(2011) Minoru Osada et al.   ADVANCED MATERIALS

Recent advances in graphene-based biosensors

(2011) Tapas Kuila et al.   BIOSENSORS & BIOELECTRONICS

Nanoarchitectonics for Mesoporous Materials

(2011) Katsuhiko Ariga et al.   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

Hydration of cementitious materials, present and future

(2011) Karen L. Scrivener et al.   CEMENT AND CONCRETE RESEARCH

Core/Shell Nanoparticles: Classes, Properties, Synthesis Mechanisms, Characterization, and Applications

(2011) Rajib Ghosh Chaudhuri et al.   CHEMICAL REVIEWS

Applications of advanced hybrid organic–inorganic nanomaterials: from laboratory to market

(2011) Clément Sanchez et al.   CHEMICAL SOCIETY REVIEWS

The golden age: gold nanoparticles for biomedicine

(2011) Erik C. Dreaden et al.   CHEMICAL SOCIETY REVIEWS

Anomalous Wetting Layer at the Au(111) Surface

(2011) G. Cicero et al.   Journal of Physical Chemistry Letters

Crystallographic Recognition Controls Peptide Binding for Bio-Based Nanomaterials

(2011) Ryan Coppage et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Preferential Binding of Peptides to Graphene Edges and Planes

(2011) Sang N. Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Specific Material Recognition by Small Peptides Mediated by the Interfacial Solvent Structure

(2011) Julian Schneider et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of Calcite Morphology from Computational and Experimental Studies of Mutations of a De Novo-Designed Peptide

(2011) Sarah B. Schrier et al.   LANGMUIR

Synthesis of Platinum Single-Twinned Right Bipyramid and {111}-Bipyramid through Targeted Control over Both Nucleation and Growth Using Specific Peptides

(2011) Lingyan Ruan et al.   NANO LETTERS

Electronic−Mechanical Coupling in Graphene from in situ Nanoindentation Experiments and Multiscale Atomistic Simulations

(2011) Mingyuan Huang et al.   NANO LETTERS

Nanoscale chemical tomography of buried organic–inorganic interfaces in the chiton tooth

(2011) Lyle M. Gordon et al.   NATURE

Platinum nanocrystals selectively shaped using facet-specific peptide sequences

(2011) Chin-Yi Chiu et al.   Nature Chemistry

The properties and applications of nanodiamonds

(2011) Vadym N. Mochalin et al.   Nature Nanotechnology

Nanomechanics of functional and pathological amyloid materials

(2011) Tuomas P. J. Knowles et al.   Nature Nanotechnology

Rational growth of branched nanowire heterostructures with synthetically encoded properties and function

(2011) X. Jiang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

How Fast-Folding Proteins Fold

(2011) K. Lindorff-Larsen et al.   SCIENCE

Nanoparticle Superlattice Engineering with DNA

(2011) R. J. Macfarlane et al.   SCIENCE

Adsorption mechanism of single amino acid and surfactant molecules to Au {111} surfaces in aqueous solution: design rules for metal-binding molecules

(2011) Jie Feng et al.   Soft Matter

Highly efficient CdTe/CdS quantum dot sensitized solar cells fabricated by a one-step linker assisted chemical bath deposition

(2011) Xiao-Yun Yu et al.   Chemical Science

Nanosheets of Oxides and Hydroxides: Ultimate 2D Charge-Bearing Functional Crystallites

(2010) Renzhi Ma et al.   ADVANCED MATERIALS

Gold Nanoparticles for Biology and Medicine

(2010) David A. Giljohann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantification of the binding affinity of a specific hydroxyapatite binding peptide

(2010) Michael C. Weiger et al.   BIOMATERIALS

Mechanisms of cement hydration

(2010) Jeffrey W. Bullard et al.   CEMENT AND CONCRETE RESEARCH

Low-Cost Inorganic Solar Cells: From Ink To Printed Device

(2010) Susan E. Habas et al.   CHEMICAL REVIEWS

Dye-Sensitized Solar Cells

(2010) Anders Hagfeldt et al.   CHEMICAL REVIEWS

Cleavage Energy of Alkylammonium-Modified Montmorillonite and Relation to Exfoliation in Nanocomposites: Influence of Cation Density, Head Group Structure, and Chain Length

(2010) Yao-Tsung Fu et al.   CHEMISTRY OF MATERIALS

Hydroxyapatite surface solubility and effect on cell adhesion

(2010) Sergio Bertazzo et al.   COLLOIDS AND SURFACES B-BIOINTERFACES

Polymer translocation through α-hemolysin pore with tunable polymer-pore electrostatic interaction

(2010) Chiu Tai Andrew Wong et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional study of CO and NO adsorption on Ni-doped MgO(100)

(2010) Rosendo Valero et al.   JOURNAL OF CHEMICAL PHYSICS

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Computer simulations of structures and properties of the biomaterial hydroxyapatite

(2010) N. H. de Leeuw   JOURNAL OF MATERIALS CHEMISTRY

Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite−Water Interface

(2010) Paolo Raiteri et al.   Journal of Physical Chemistry C

Nanoscale Tensile, Shear, and Failure Properties of Layered Silicates as a Function of Cation Density and Stress

(2010) Gregory D. Zartman et al.   Journal of Physical Chemistry C

Multifunctional Mesoporous Composite Microspheres with Well-Designed Nanostructure: A Highly Integrated Catalyst System

(2010) Yonghui Deng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transient Optical Studies of Interfacial Charge Transfer at Nanostructured Metal Oxide/PbS Quantum Dot/Organic Hole Conductor Heterojunctions

(2010) Henry C. Leventis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydroxyl-Rich β-Sheet Adhesion to the Gold Surface in Water by First-Principle Simulations

(2010) Arrigo Calzolari et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Surface Chemistry of InP Quantum Dots: A Comprehensive Study

(2010) Arnaud Cros-Gagneux et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Polarization at metal-biomolecular interfaces in solution

(2010) H. Heinz et al.   Journal of the Royal Society Interface

Interaction of Amino Acids with the Au(111) Surface: Adsorption Free Energies from Molecular Dynamics Simulations

(2010) Martin Hoefling et al.   LANGMUIR

Understanding the Mechanism of Amino Acid-Based Au Nanoparticle Chain Formation

(2010) Manish Sethi et al.   LANGMUIR

Probing the Molecular Mechanisms of Quartz-Binding Peptides

(2010) Ersin Emre Oren et al.   LANGMUIR

How Does Bone Sialoprotein Promote the Nucleation of Hydroxyapatite? A Molecular Dynamics Study Using Model Peptides of Different Conformations

(2010) Yang Yang et al.   LANGMUIR

Interpolation in the Directed Assembly of Block Copolymers on Nanopatterned Substrates: Simulation and Experiments

(2010) François A. Detcheverry et al.   MACROMOLECULES

The role of collagen in bone apatite formation in the presence of hydroxyapatite nucleation inhibitors

(2010) Fabio Nudelman et al.   NATURE MATERIALS

The role of prenucleation clusters in surface-induced calcium phosphate crystallization

(2010) Archan Dey et al.   NATURE MATERIALS

Structure and cleavage energy of surfactant-modified clay minerals: Influence of CEC, head group and chain length

(2010) Yao-Tsung Fu et al.   PHILOSOPHICAL MAGAZINE

Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules

(2010) Marta Corno et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Impact of surface chemistry

(2010) G. A. Somorjai et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions

(2009) Orlando Acevedo et al.   ACCOUNTS OF CHEMICAL RESEARCH

Toward Understanding Amino Acid Adsorption at Metallic Interfaces: A Density Functional Theory Study

(2009) Gongyi Hong et al.   ACS Applied Materials & Interfaces

Biomimetic Chemosensor: Designing Peptide Recognition Elements for Surface Functionalization of Carbon Nanotube Field Effect Transistors

(2009) Zhifeng Kuang et al.   ACS Nano

Biomimetic Synthesis of Pd Nanocatalysts for the Stille Coupling Reaction

(2009) Dennis B. Pacardo et al.   ACS Nano

Interaction of Gold Nanoparticles with Common Human Blood Proteins

(2009) Silvia H. De Paoli Lacerda et al.   ACS Nano

Nanosized and nanocrystalline calcium orthophosphates

(2009) Sergey V. Dorozhkin   Acta Biomaterialia

PbS and CdS Quantum Dot-Sensitized Solid-State Solar Cells: “Old Concepts, New Results”

(2009) HyoJoong Lee et al.   ADVANCED FUNCTIONAL MATERIALS

From biominerals to biomaterials: the role of biomolecule–mineral interactions

(2009) Carole C. Perry et al.   BIOCHEMICAL SOCIETY TRANSACTIONS

Selective gas adsorption and separation in metal–organic frameworks

(2009) Jian-Rong Li et al.   CHEMICAL SOCIETY REVIEWS

Theoretical aspects of palladium-catalysed carbon–carbon cross-coupling reactions

(2009) Liqin Xue et al.   CHEMICAL SOCIETY REVIEWS

Modulation of Calcium Oxalate Dihydrate Growth by Selective Crystal-face Binding of Phosphorylated Osteopontin and Polyaspartate Peptide Showing Occlusion by Sectoral (Compositional) Zoning

(2009) Yung-Ching Chien et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Differences between bisphosphonates in binding affinities for hydroxyapatite

(2009) M. A. Lawson et al.   JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART B-APPLIED BIOMATERIALS

Bridging oxygen as a site for proton adsorption on the vitreous silica surface

(2009) Glenn K. Lockwood et al.   JOURNAL OF CHEMICAL PHYSICS

Metadynamics simulations of calcite crystallization on self-assembled monolayers

(2009) D. Quigley et al.   JOURNAL OF CHEMICAL PHYSICS

Strong anion effects on gold nanoparticle formation in ionic liquids

(2009) Varsha Khare et al.   JOURNAL OF MATERIALS CHEMISTRY

Gas permeation through porous glass membranes

(2009) A. Marković et al.   JOURNAL OF MEMBRANE SCIENCE

Interactions of Organic Molecules with Calcite and Magnesite Surfaces

(2009) Colin L. Freeman et al.   Journal of Physical Chemistry C

Modeling the Binding Affinity of Peptides for Graphitic Surfaces. Influences of Aromatic Content and Interfacial Shape

(2009) Susana M. Tomásio et al.   Journal of Physical Chemistry C

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

(2009) Hendrik Heinz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Well-Dispersed Fractal Aggregates as Filler in Polymer−Silica Nanocomposites: Long-Range Effects in Rheology

(2009) Nicolas Jouault et al.   MACROMOLECULES

Battery materials for ultrafast charging and discharging

(2009) Byoungwoo Kang et al.   NATURE

Adsorption of peptides (A3, Flg, Pd2, Pd4) on gold and palladium surfaces by a coarse-grained Monte Carlo simulation

(2009) R. B. Pandey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B

Thermal stability and flame retardancy of polyurethanes

(2009) D.K. Chattopadhyay et al.   PROGRESS IN POLYMER SCIENCE

Noble Metals on the Nanoscale: Optical and Photothermal Properties and Some Applications in Imaging, Sensing, Biology, and Medicine

(2008) Prashant K. Jain et al.   ACCOUNTS OF CHEMICAL RESEARCH

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

(2008) Sarah (Sally) L. Price   ACCOUNTS OF CHEMICAL RESEARCH

Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations

(2008) P. Ugliengo et al.   ADVANCED MATERIALS

Imidazolium-Based Ionic Liquids as Efficient Shape-Regulating Solvents for the Synthesis of Gold Nanorods

(2008) Hyung Ju Ryu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Shape-Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?

(2008) Younan Xia et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Refinements to colloid model of C-S-H in cement: CM-II

(2008) Hamlin M. Jennings   CEMENT AND CONCRETE RESEARCH

Computational Techniques at the Organic−Inorganic Interface in Biomineralization

(2008) John H. Harding et al.   CHEMICAL REVIEWS

Phosphorylated Proteins and Control over Apatite Nucleation, Crystal Growth, and Inhibition

(2008) Anne George et al.   CHEMICAL REVIEWS

Diatoms, Biomineralization Processes, and Genomics

(2008) Mark Hildebrand   CHEMICAL REVIEWS

Identification and Design of Peptides for the Rapid, High-Yield Formation of Nanoparticulate TiO2from Aqueous Solutions at Room Temperature

(2008) Matthew B. Dickerson et al.   CHEMISTRY OF MATERIALS

FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations

(2008) Alfonso Pedone et al.   CHEMISTRY OF MATERIALS

Photoisomerization of Azobenzene Grafted to Layered Silicates: Simulation and Experimental Challenges

(2008) Hendrik Heinz et al.   CHEMISTRY OF MATERIALS

The MARTINI Coarse-Grained Force Field: Extension to Proteins

(2008) Luca Monticelli et al.   Journal of Chemical Theory and Computation

Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces

(2008) F. Iori et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2008) F. Iori et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Unraveling the Interaction between Histidine Side Chain and the Au(111) Surface: A DFT Study

(2008) Francesco Iori et al.   Journal of Physical Chemistry C

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

(2008) Hendrik Heinz et al.   Journal of Physical Chemistry C

Phenylalanine near Inorganic Surfaces:  Conformational Statistics vs Specific Chemistry

(2008) Luca M. Ghiringhelli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Simulations of Calcite Crystallization on Self-Assembled Monolayers

(2008) Colin L. Freeman et al.   LANGMUIR

Effect of Molecular Conformations on the Adsorption Behavior of Gold-Binding Peptides

(2008) Marketa Hnilova et al.   LANGMUIR

Probing the Interaction between Peptides and Metal Oxides Using Point Mutants of a TiO2-Binding Peptide

(2008) Haibin Chen et al.   LANGMUIR

Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

(2008) Michael L. Machesky et al.   LANGMUIR

Relation between Packing Density and Thermal Transitions of Alkyl Chains on Layered Silicate and Metal Surfaces

(2008) Hendrik Heinz et al.   LANGMUIR

Nonlinear Creep in a Polymer Glass

(2008) Robert A. Riggleman et al.   MACROMOLECULES

Thermally stable Pt/mesoporous silica core–shell nanocatalysts for high-temperature reactions

(2008) Sang Hoon Joo et al.   NATURE MATERIALS

Biosensing with plasmonic nanosensors

(2008) Jeffrey N. Anker et al.   NATURE MATERIALS

Nanoparticle-mediated cellular response is size-dependent

(2008) Wen Jiang et al.   Nature Nanotechnology

Mechanisms of action of bisphosphonates: similarities and differences and their potential influence on clinical efficacy

(2008) R. G. G. Russell et al.   OSTEOPOROSIS INTERNATIONAL

Polymer nanotechnology: Nanocomposites

(2008) D.R. Paul et al.   POLYMER

Colorimetric Response of Peptide-Functionalized Gold Nanoparticles to Metal Ions

(2008) Joseph M. Slocik et al.   Small

Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution

(2007) Matej Praprotnik et al.   Annual Review of Physical Chemistry

Multiscale modeling and simulation of polymer nanocomposites

(2007) Q.H. Zeng et al.   PROGRESS IN POLYMER SCIENCE