Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale

Preparation, characterization and adsorption performance of cetyltrimethylammonium modified birnessite

(2014) Nan-Hui Wang et al.   APPLIED SURFACE SCIENCE

Synchrotron-Based Mass Spectrometry to Investigate the Molecular Properties of Mineral–Organic Associations

(2013) Suet Yi Liu et al.   ANALYTICAL CHEMISTRY

DOM-Affected Transformation of Contaminants on Mineral Surfaces: A Review

(2013) Tamara Polubesova et al.   CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY

Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration

(2013) Cameron Abrams et al.   Entropy

The sorption of organic carbon onto differing clay minerals in the presence and absence of hydrous iron oxide

(2013) A.R. Saidy et al.   GEODERMA

Electron Exchange and Conduction in Nontronite from First-Principles

(2013) Vitaly Alexandrov et al.   Journal of Physical Chemistry C

Insights into the Mechanism of Fe(II) Adsorption and Oxidation at Fe–Clay Mineral Surfaces from First-Principles Calculations

(2013) Vitaly Alexandrov et al.   Journal of Physical Chemistry C

Influence of Surface Chemistry and Charge on Mineral–RNA Interactions

(2013) Jacob B. Swadling 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

Capacitance behavior of composites for supercapacitor applications prepared with different durations of graphene/nanoneedle MnO2 reduction

(2013) Myeongjin Kim et al.   MICROELECTRONICS RELIABILITY

Modelling metal–humic substances–surface systems: reasons for success, failure and possible routes for peace of mind

(2013) P. E. Reiller   MINERALOGICAL MAGAZINE

Abundant Porewater Mn(III) Is a Major Component of the Sedimentary Redox System

(2013) A. S. Madison et al.   SCIENCE

Molecular models of birnessite and related hydrated layered minerals

(2012) R. T. Cygan et al.   AMERICAN MINERALOGIST

DFT+U investigation of the catalytic properties of ferruginous clay

(2012) D. L. Geatches et al.   AMERICAN MINERALOGIST

Integrated investigations on the adsorption mechanisms of fulvic and humic acids on three clay minerals

(2012) Lichao Zhang et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Atomic-scale interactions of the interface between chitosan and Fe3O4

(2012) Linhui Qiang et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Towards an understanding of the role of clay minerals in crude oil formation, migration and accumulation

(2012) Lin Mei Wu et al.   EARTH-SCIENCE REVIEWS

Sequestration of heavy metals from soil with Fe–Mn concretions and nodules

(2012) Dionisios Gasparatos   Environmental Chemistry Letters

Stability of free and mineral-protected nucleic acids: Implications for the RNA world

(2012) Jacob B. Swadling et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Understanding the trends in transition metal sorption by vacancy sites in birnessite

(2012) Kideok D. Kwon et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Alcohol and Thiol Adsorption on (Oxy)hydroxide and Carbon Surfaces: Molecular Dynamics Simulation and Desorption Experiments

(2012) Jeffery A. Greathouse et al.   Journal of Physical Chemistry C

Monomer Adsorption on Kaolinite: Modeling the Essential Ingredients

(2012) Dawn L. Geatches et al.   Journal of Physical Chemistry C

Montmorillonite intercalated by conducting polyanilines

(2012) L. Kulhánková et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites

(2012) Michael C. Pitman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis, characterization and catalytic activity of birnessite type potassium manganese oxide nanotubes and nanorods

(2012) Khalid Abdelazez Mohamed Ahmed et al.   MATERIALS CHEMISTRY AND PHYSICS

Preservation of organic matter in sediments promoted by iron

(2012) Karine Lalonde et al.   NATURE

Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers

(2012) Michail Stamatakis et al.   ACS Catalysis

Mineral-Aqueous Solution Interfaces and Their Impact on the Environment

(2012) Gordon E. Brown et al.   Geochemical Perspectives

Effects of crystallization and dopant concentration on the emission behavior of TiO2:Eu nanophosphors

(2012) Mou Pal et al.   Nanoscale Research Letters

Molecular Dynamics Simulations of Water Molecule-Bridges in Polar Domains of Humic Acids

(2011) Adelia J. A. Aquino et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Iron reduction in nontronite-type clay minerals: Modelling a complex system

(2011) D.L. Geatches et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Molecular modeling of soil organic matter: Squaring the circle?

(2011) G.E. Schaumann et al.   GEODERMA

Study of solvent effect on the stability of water bridge-linked carboxyl groups in humic acid models

(2011) Adelia J.A. Aquino et al.   GEODERMA

Density Functional Theory Study of Pyrophyllite and M-Montmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions

(2011) Vamsee K. Voora et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adsorption of phenol and aniline on natural and organically modified montmorillonite: experiment and molecular modelling

(2011) Petr Praus et al.   MOLECULAR SIMULATION

Adsorption of dissolved organic matter on clay minerals as assessed by infra-red, CPMAS 13C NMR spectroscopy and low field T1 NMR relaxometry

(2011) Pellegrino Conte et al.   ORGANIC GEOCHEMISTRY

Clay mineral continental amplifier for marine carbon sequestration in a greenhouse ocean

(2011) M. J. Kennedy et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cation-mediated cross-linking in natural organic matter: a review

(2011) Yamuna Kunhi Mouvenchery et al.   REVIEWS IN ENVIRONMENTAL SCIENCE AND BIO-TECHNOLOGY

Relating Clay Structural Factors to Dioxin Adsorption by Smectites: Molecular Dynamics Simulations

(2011) Cun Liu et al.   SOIL SCIENCE SOCIETY OF AMERICA JOURNAL

Characterization of humic acid reactivity modifications due to adsorption onto α-Al2O3

(2011) Noémie Janot et al.   WATER RESEARCH

Natural organic matter removal by coagulation during drinking water treatment: A review

(2010) Anu Matilainen et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Density Functional Theory (DFT) Study of the Hydration Steps of Na+/Mg2+/Ca2+/Sr2+/Ba2+-Exchanged Montmorillonites

(2010) Abid Berghout et al.   CLAYS AND CLAY MINERALS

Characterization of humic substances and polyacrylic acid: A high precision conductimetry study

(2010) Gaëlle M. Roger et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Factors affecting natural organic matter (NOM) and scaling fouling in NF membranes: A review

(2010) Ahmed Saleh Al-Amoudi   DESALINATION

Mechanisms of nickel sorption by a bacteriogenic birnessite

(2010) Jasquelin Peña et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Surface complexation of Pb(II) by hexagonal birnessite nanoparticles

(2010) Kideok D. Kwon et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Effects of Ca2+ on supramolecular aggregation of natural organic matter in aqueous solutions: A comparison of molecular modeling approaches

(2010) Andrey G. Kalinichev et al.   GEODERMA

The functionality of cation bridges for binding polar groups in soil aggregates

(2010) Adélia J. A. Aquino et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Role of Clay Minerals in Oil-Forming Reactions

(2010) Dawn L. Geatches et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a Reactive Force Field for Iron−Oxyhydroxide Systems

(2010) Masoud Aryanpour et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reaction of Formic Acid over Amorphous Manganese Oxide Catalytic Systems: An In Situ Study

(2010) Jason P. Durand et al.   Journal of Physical Chemistry C

Humic acid metal cation interaction studied by spectromicroscopy techniques in combination with quantum chemical calculations

(2010) M. Plaschke et al.   JOURNAL OF SYNCHROTRON RADIATION

Clay Minerals Mediate Folding and Regioselective Interactions of RNA: A Large-Scale Atomistic Simulation Study

(2010) Jacob B. Swadling et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metal Cation Complexation with Natural Organic Matter in Aqueous Solutions: Molecular Dynamics Simulations and Potentials of Mean Force

(2010) Eugenia Iskrenova-Tchoukova et al.   LANGMUIR

Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids

(2010) Andrey G. Kalinichev et al.   PHILOSOPHICAL MAGAZINE

Effect of lattice topology on the adsorption of benzyl alcohol on kaolinite surfaces: Quantum chemical calculations of geometry optimization, binding energy, and NMR chemical shielding

(2009) B. H. Lee et al.   AMERICAN MINERALOGIST

Exploring, Tuning, and Exploiting the Basicity of Hydrotalcites for Applications in Heterogeneous Catalysis

(2009) Damien P. Debecker et al.   CHEMISTRY-A EUROPEAN JOURNAL

Clay swelling — A challenge in the oilfield

(2009) R.L. Anderson et al.   EARTH-SCIENCE REVIEWS

On the role of Mn(IV) vacancies in the photoreductive dissolution of hexagonal birnessite

(2009) Kideok D. Kwon et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Competitive adsorption of strontium and fulvic acid at the muscovite–solution interface observed with resonant anomalous X-ray reflectivity

(2009) Sang Soo Lee et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Hierarchical Multiscale Modelling Scheme from First Principles to Mesoscale

(2009) Alexander Lyubartsev et al.   Journal of Computational and Theoretical Nanoscience

Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals

(2009) James L. Suter et al.   JOURNAL OF MATERIALS CHEMISTRY

Advances in atomistic simulations of mineral surfaces

(2009) P. Geysermans et al.   JOURNAL OF MATERIALS CHEMISTRY

Determining materials properties of natural composites using molecular simulation

(2009) Richard L. Anderson et al.   JOURNAL OF MATERIALS CHEMISTRY

Molecular models and simulations of layered materials

(2009) Randall T. Cygan et al.   JOURNAL OF MATERIALS CHEMISTRY

Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments

(2009) Petr Kovář et al.   JOURNAL OF MOLECULAR MODELING

Stabilizing Capacity of Water Bridges in Nanopore Segments of Humic Substances: A Theoretical Investigation

(2009) Adélia J. A. Aquino et al.   Journal of Physical Chemistry C

The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models—A theoretical study

(2008) Adelia J.A. Aquino et al.   CHEMICAL PHYSICS

DFT calculation of crystallographic properties of dioctahedral 2:1 phyllosilicates

(2008) J. Ortega-Castro et al.   CLAY MINERALS

Surface complexes of acetate on edge surfaces of 2:1 type phyllosilicate: Insights from density functional theory calculation

(2008) Xiandong Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Zinc surface complexes on birnessite: A density functional theory study

(2008) Kideok D. Kwon et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Acid−Base Properties of Synthetic and Natural Polyelectrolytes: Experimental Results and Models for the Dependence on Different Aqueous Media†

(2008) Francesco Crea et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Model study on sorption of polycyclic aromatic hydrocarbons to goethite

(2008) Daniel Tunega et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Structure analysis of hydrotalcite intercalated with pyrenetetrasulfonate; experiments and molecular modelling

(2008) Marek Veteška et al.   JOURNAL OF MOLECULAR MODELING

Computer Simulation Study of the Structural Stability and Materials Properties of DNA-Intercalated Layered Double Hydroxides

(2008) Mary-Ann Thyveetil et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Role of Host Layer Flexibility in DNA Guest Intercalation Revealed by Computer Simulation of Layered Nanomaterials

(2008) Mary-Ann Thyveetil et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fulvic Acid Sorption on Muscovite Mica as a Function of pH and Time Using In Situ X-ray Reflectivity

(2008) Sang Soo Lee et al.   LANGMUIR

Adsorption of Organic Matter at Mineral/Water Interfaces: 7. ATR-FTIR and Quantum Chemical Study of Lactate Interactions with Hematite Nanoparticles

(2008) Juyoung Ha et al.   LANGMUIR

Humic Acid Fractionation upon Sequential Adsorption onto Goethite

(2008) Seunghun Kang et al.   LANGMUIR

A critical appraisal of polymer–clay nanocomposites

(2007) Biqiong Chen et al.   CHEMICAL SOCIETY REVIEWS

Effects of background cations on the fouling of polyethersulfone membranes by natural organic matter: Experimental and molecular modeling study

(2007) Won-Young Ahn et al.   JOURNAL OF MEMBRANE SCIENCE