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RESEARCH PAPER · The Journal of Physical Chemistry C · 2007

Molecular Dynamics Simulation of the Energetics and Structure of Layered Double Hydroxides Intercalated with Carboxylic Acids

P. Padma Kumar, Andrey G. Kalinichev, R. James Kirkpatrick

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Molecular Dynamics Simulation of the Energetics and Structure of Layered Double Hydroxides Intercalated with Carboxylic AcidsOriginalSynthesis, characterisation and delamination behaviour of lactate-intercalated Mg,Al-hydrotalcite-like compounds59In Situ Polymerization of the 4-Vinylbenzenesulfonic Anion in Ni−Al−Layered Double Hydroxide and Its Molecular Dynamic Simulation36Controllable Nanocage Structure Derived from Cyclodextrin-Intercalated Layered Double Hydroxides and Its Inclusion Properties for Dodecylbenzene24Computational and Spectroscopic Investigations of the Molecular Scale Structure and Dynamics of Geologically Important Fluids and Mineral-Fluid Interfaces0Intercalation of Sulfonate into Layered Double Hydroxide: Comparison of Simulation with Experiment41A combined study based on experiment and molecular dynamics: perylene tetracarboxylate intercalated in a layered double hydroxide matrix54Determining materials properties of natural composites using molecular simulation23Molecular models and simulations of layered materials284Preferential Adsorption of Lower-Charge Glutamate Ions on Layered Double Hydroxides: An NMR Investigation26Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments23Raman Scattering and Fourier Transform Infrared Spectroscopy of Me6Al2(OH)16Cl2·4H2O (Me = Mg, Ni, Zn, Co, and Mn) and Ca2Al(OH)6Cl·2H2O Hydrotalcites64Thin film of coumarin-3-carboxylate and surfactant co-intercalated layered double hydroxide with polarized photoluminescence: a joint experimental and molecular dynamics study44Study on electronic density topology of various cluster models of Mg/Al hydrotalcite by density functional theory0Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids62Molecular dynamics simulation of anionic clays containing glutamic acid7DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple16Computer Modeling Study for Intercalation of Drug Heparin into Layered Double Hydroxide17Poly l-lactide-layered double hydroxide nanocomposites via in situ polymerization of l-lactide79Homogeneous Precipitation by Formamide Hydrolysis: Synthesis, Reversible Hydration, and Aqueous Exfoliation of the Layered Double Hydroxide (LDH) of Ni and Al54Molecular Dynamics Simulation of Interlayer Structure and Hydration Properties of Glycine Intercalated Layered Double Hydroxides0Tracking the Structural Dynamics of Hybrid Layered Double Hydroxides18Synthesis and properties of A6B2(OH)16Cl2·4H2O (A = Mg, Ni, Zn, Co, Mn and B = Al, Fe) materials for environmental applications32A new method for preparation of nanoplates of Zn-Al layered double hydroxides15Molecular Modeling of Hydrotalcite Structure Intercalated with Transition Metal Oxide Anions: CrO42– and VO43–21Structure and luminescence behaviour of as-synthesized, calcined, and restored MgAlEu-LDH with high crystallinity39Anion and Cation Order in Iodide-Bearing Mg/Zn–Al Layered Double Hydroxides47Molecular simulation studies for intercalation of photoactive dyes into layered double hydroxide15Hydrotalcite Intercalated siRNA: Computational Characterization of the Interlayer Environment11Reversible hydration and aqueous exfoliation of the acetate-intercalated layered double hydroxide of Ni and Al: Observation of an ordered interstratified phase29Pulsed laser deposition of Mg–Al layered double hydroxide with Ag nanoparticles15Preparation and characterization of lactate-intercalated Co–Fe layered double hydroxides and exfoliated nanosheet film with low infrared emissivity50Layered Double Hydroxides (LDH)235Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite109Force Field for Tricalcium Silicate and Insight into Nanoscale Properties: Cleavage, Initial Hydration, and Adsorption of Organic Molecules191Molecular Dynamics Modeling of CO2 and Poly(ethylene glycol) in Montmorillonite: The Structure of Clay–Polymer Composites and the Incorporation of CO246Acetate-intercalated Ni–In layered double hydroxides with low infrared emissivity: Synthesis, delamination and restacked to form the multilayer films23Modélisation moléculaire de l'hydratation, de la structure, et de la mobilité des ions et de l'eau dans l'espace interfoliaire et à la surface d'une argile smectitique2Two-dimensional ultrathin nanosheets of Ni–In-layered double hydroxides prepared in water: enhanced performance for DNA adsorption22Structural Arrangements of Isomorphic Substitutions in Smectites: Molecular Simulation of the Swelling Properties, Interlayer Structure, and Dynamics of Hydrated Cs–Montmorillonite Revisited with New Clay Models162Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale63Exfoliation of layered double hydroxides (LDHs): a new route to mineralize atmospheric CO 225Preparation of cubane-1,4-dicarboxylate–Zn–Al layered double hydroxide nanohybrid: comparison of structural and optical properties between experimental and calculated results12Theoretical studies of the interaction of terephthalate anion in MgAl-layered double hydroxides27Molecular Modeling of Layered Double Hydroxide Nanoparticles for Drug Delivery2Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Investigation of CO2/H2O Mixtures Nanoconfined in Na-Montmorillonite50Insights into the behaviour of biomolecules on the early Earth: The concentration of aspartate by layered double hydroxide minerals27Molecular dynamics study on structure evolution of monocarboxylic acid intercalated layered double hydroxides21Theoretical studies of structure and racemization mechanism of aspartate-intercalated hydrotalcite1Free-standing α-Co(OH)2/graphene oxide thin films fabricated through delamination and reassembling of acetate anions intercalated α-Co(OH)2 and graphene oxide in water27Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets: A molecular dynamics study61Cadmium–Aluminum Layered Double Hydroxide Microspheres for Photocatalytic CO2 Reduction39Changes in the Interlayer Structure and Thermodynamics of Hydrated Montmorillonite Under Basin Conditions: Molecular Simulation Approaches14Kinetics of intercalation of fluorescent probes in magnesium–aluminium layered double hydroxide within a multiscale reaction–diffusion framework11Study of the Thermal Stability of Hydrotalcite and Carbon Dioxide Capture Capacity of Hydrotalcite-derived Mixed Oxides using Molecular Dynamics Simulation0Nanoparticle decoration with surfactants: Molecular interactions, assembly, and applications608Effects of cement organic additives on the adsorption of uranyl ions on calcium silicate hydrate phases : experimental determination and computational molecular modelling0DFT study of the intercalation of layered double hydroxides and layered hydroxide salts with dodecylsulfate and dodecylbenzene sulfonate: Exfoliation and hydration properties22Interlayer Structures and Dynamics of Arsenate and Arsenite Intercalated Layered Double Hydroxides: A First Principles Study7A comparative study of co-precipitation and sol-gel synthetic approaches to fabricate cerium-substituted Mg Al layered double hydroxides with luminescence properties84Facile synthesis and characterization of acetate intercalated Co-La layered double hydroxide9Exfoliation of layered double hydroxide solids into functional nanosheets121Rehabilitation of Biological Characteristics in Mine Tailings0: A force field database for cementitious materials including validations, applications and opportunities265Direct comparison among the formation of terephthalate- and carbonate-intercalated Mg-Al-LDH: The influence of the high aluminum content17Study of Thermal Stability of Hydrotalcite and Carbon Dioxide Adsorption Behavior on Hydrotalcite-Derived Mixed Oxides Using Atomistic Simulations19Role of Cations in Adsorption of Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Simulation Studies8Investigation of benzophenone adsolubilized into Zn3Al-LDH intercalated with dodecylsulfate by DFT calculations11Anion exchange behavior of M II Al layered double hydroxides: a molecular dynamics and DFT study103Layered double hydroxide–borate composites supported on magnetic nanoparticles: preparation, characterization and molecular dynamics simulations7Interlayer hydrogen bonding directed magnetic properties for a different number of water-intercalated structural heterometallic phosphates based on paddlewheel units Ru 2 (PO 4 ) 4 6−1Layered Double Hydroxides-Based Mixed Metal Oxides: Development of Novel Structured Sorbents for CO2Capture Applications41Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces350A Molecular Dynamics Simulation Study of Fe-Containing Palygorskite1Nickel–Iron Layered Double Hydroxide Dispersions in Ethanol Stabilized by Acetate Anions18Atomistic Insight into the Hydration States of Layered Double Hydroxides23Theoretical Tools to Study Solvation in Liquid and Nanoconfined Phases0Theoretical Study on the Swelling Mechanism and Structural Stability of Ni3Al-LDH Based on Molecular Dynamics18Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations2Molecular-level insights into the corrosion protection mechanism of Mg/Al CO32−-LDH films on steel in aqueous chloride environments33Structural and Spectroscopic Properties of Butanediol-Modified Boehmite Materials2Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study4Unveiling the corrosion inhibition mechanisms of Anion-Mediated LDH nanopores on water and ion transport by molecular dynamics simulations10Styrene-butadiene-styrene block copolymer modified bitumen with ultraviolet absorbent intercalated layered double hydroxide: Compatibility and anti-ageing properties5Biointerface Behavior of Layered Double Hydroxides: Dispersibility and Toxicity Assessment Using Experimental and Computational Models0

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  1. Synthesis, characterisation and delamination behaviour of lactate-intercalated Mg,Al-hydrotalcite-like compounds

    Solid State Sciences · 2008-03-11

    María S. San Román, María Jesús Holgado, C. Jaubertie, V. Rives

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  2. In Situ Polymerization of the 4-Vinylbenzenesulfonic Anion in Ni−Al−Layered Double Hydroxide and Its Molecular Dynamic Simulation

    The Journal of Physical Chemistry A · 2008-07-25

    Dongpeng Yan, Jun Guo Lu, Min Wei, Hui Li, Jing Ma, Feng Li, David G. Evans, Xue Duan

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  3. Controllable Nanocage Structure Derived from Cyclodextrin-Intercalated Layered Double Hydroxides and Its Inclusion Properties for Dodecylbenzene

    The Journal of Physical Chemistry C · 2008-10-21

    Xiao Lei Liu, Min Wei, Zhong Lin Wang, David G. Evans, Xue Duan

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  4. Computational and Spectroscopic Investigations of the Molecular Scale Structure and Dynamics of Geologically Important Fluids and Mineral-Fluid Interfaces

    Unknown journal · 2008-11-25

    R. James Kirkpatrick, Andrey G. Kalinichev

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  5. Intercalation of Sulfonate into Layered Double Hydroxide: Comparison of Simulation with Experiment

    The Journal of Physical Chemistry C · 2008-12-18

    Hongli Zhang, Zhi Ping Xu, Gao Qing Lu, Sean Campbell Smith

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  6. A combined study based on experiment and molecular dynamics: perylene tetracarboxylate intercalated in a layered double hydroxide matrix

    Physical Chemistry Chemical Physics · 2009-01-01

    Dongpeng Yan, Jun Guo Lu, Min Wei, Jing Ma, David G. Evans, Xue Duan

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  7. Determining materials properties of natural composites using molecular simulation

    Journal of Materials Chemistry · 2009-01-01

    Richard L. Anderson, H. Chris Greenwell, James L. Suter, Peter V. Coveney, Mary-Ann Thyveetil

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  8. Molecular models and simulations of layered materials

    Journal of Materials Chemistry · 2009-01-01

    Randall T. Cygan, Jeffery A. Greathouse, Hendrik Heinz, Andrey G. Kalinichev

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  9. Preferential Adsorption of Lower-Charge Glutamate Ions on Layered Double Hydroxides: An NMR Investigation

    The Journal of Physical Chemistry C · 2009-02-11

    Marc Reinholdt, Panakkattu K. Babu, R. James Kirkpatrick

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

    Journal of Molecular Modeling · 2009-07-02

    Petr Kovář, Miroslav Pospı́šil, Eva Káfuňková, Kamil Lang, František Kovanda

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  11. Raman Scattering and Fourier Transform Infrared Spectroscopy of Me6Al2(OH)16Cl2·4H2O (Me = Mg, Ni, Zn, Co, and Mn) and Ca2Al(OH)6Cl·2H2O Hydrotalcites

    The Journal of Physical Chemistry C · 2009-07-02

    Andiara de Carvalho Vieira, Roberto Luiz Moreira, Anderson Dias

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  12. Thin film of coumarin-3-carboxylate and surfactant co-intercalated layered double hydroxide with polarized photoluminescence: a joint experimental and molecular dynamics study

    Journal of Materials Chemistry · 2010-01-01

    Dongpeng Yan, Jun Guo Lu, Jing Ma, Min Wei, Shenghui Qin, Li Chen, David G. Evans, Xue Duan

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  13. Study on electronic density topology of various cluster models of Mg/Al hydrotalcite by density functional theory

    Journal of Natural Gas Chemistry · 2010-03-01

    Renqing Lü, Nina Zhang

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

    The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics · 2010-04-13

    Andrey G. Kalinichev, P. Padma Kumar, R. James Kirkpatrick

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  15. Molecular dynamics simulation of anionic clays containing glutamic acid

    Journal of Molecular Structure · 2010-05-24

    Qian Xu, Zheming Ni, Ping Yao, Yuan Li

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  16. DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple

    Chemical Physics Letters · 2010-06-12

    Alberto Fraccarollo, Maurizio Cossi, Leonardo Marchese

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  17. Computer Modeling Study for Intercalation of Drug Heparin into Layered Double Hydroxide

    The Journal of Physical Chemistry C · 2010-07-01

    Hongli Zhang, Zhi Ping Xu, Gao Qing Lu, Sean Campbell Smith

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  18. Poly l-lactide-layered double hydroxide nanocomposites via in situ polymerization of l-lactide

    Polymer Degradation and Stability · 2010-08-06

    Vimal Katiyar, Nathalie Gerds, Christian Koch, Jens Risbo, Hans Christian Bruun Hansen, David Plackett

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  19. Homogeneous Precipitation by Formamide Hydrolysis: Synthesis, Reversible Hydration, and Aqueous Exfoliation of the Layered Double Hydroxide (LDH) of Ni and Al

    Langmuir · 2010-09-14

    G. V. Manohara, Daniel A. Kunz, P. Vishnu Kamath, Wolfgang Milius, Josef Breu

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  20. Molecular Dynamics Simulation of Interlayer Structure and Hydration Properties of Glycine Intercalated Layered Double Hydroxides

    Advances in bioinformatics and biomedical engineering book series · 2011-01-18

    Guoxiang Pan, Feng Cao, Peisong Tang, Haifeng Chen, Zheming Ni, Jintian Yang, Ligeng Wang, Minhong Xu

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  21. Tracking the Structural Dynamics of Hybrid Layered Double Hydroxides

    Chemistry of Materials · 2011-02-15

    Julien Pisson, Nicole Morel‐Desrosiers, Jean‐Pierre Morel, Avijit Roy, Fabrice Leroux, Christine Taviot‐Guého, Patrice Malfreyt

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  22. Synthesis and properties of A6B2(OH)16Cl2·4H2O (A = Mg, Ni, Zn, Co, Mn and B = Al, Fe) materials for environmental applications

    Materials Research Bulletin · 2011-05-24

    Anderson Dias, Lumena Cunha, Andiara de Carvalho Vieira

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  23. A new method for preparation of nanoplates of Zn-Al layered double hydroxides

    Applied Clay Science · 2011-09-08

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  24. Molecular Modeling of Hydrotalcite Structure Intercalated with Transition Metal Oxide Anions: CrO42– and VO43–

    The Journal of Physical Chemistry A · 2011-10-04

    Vinuthaa Murthy, Howard D. Smith, Hong Zhang, Sean Campbell Smith

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  25. Structure and luminescence behaviour of as-synthesized, calcined, and restored MgAlEu-LDH with high crystallinity

    Dalton Transactions · 2012-01-01

    Yushuang Zhao, Ji‐Guang Li, Fang Fang, Nankai Chu, Hui Ma, Xiaojing Yang

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  26. Anion and Cation Order in Iodide-Bearing Mg/Zn–Al Layered Double Hydroxides

    The Journal of Physical Chemistry C · 2012-02-06

    Laure Aimoz, Christine Taviot‐Guého, Sergey V. Churakov, Marina V. Chukalina, Rainer Dähn, Enzo Curti, P. Bordet, M. Vespa

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  27. Molecular simulation studies for intercalation of photoactive dyes into layered double hydroxide

    Colloids and Surfaces A Physicochemical and Engineering Aspects · 2012-03-21

    Kai Lv, Haitao Kang, Heng Zhang, Shiling Yuan

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  28. Hydrotalcite Intercalated siRNA: Computational Characterization of the Interlayer Environment

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  29. Reversible hydration and aqueous exfoliation of the acetate-intercalated layered double hydroxide of Ni and Al: Observation of an ordered interstratified phase

    Journal of Solid State Chemistry · 2012-06-30

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  30. Pulsed laser deposition of Mg–Al layered double hydroxide with Ag nanoparticles

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    Andreea Matei, Ruxandra Birjega, Angela Alexandra Vlad, Catalin Romeo Luculescu, George Epurescu, Flavian Stokker-Cheregi, M. Dinescu, Rodica Zãvoianu, Octavian Dumitru Pavel

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  31. Preparation and characterization of lactate-intercalated Co–Fe layered double hydroxides and exfoliated nanosheet film with low infrared emissivity

    Applied Surface Science · 2012-09-12

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  32. Layered Double Hydroxides (LDH)

    Developments in clay science · 2013-01-01

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  33. Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite

    The Journal of Physical Chemistry C · 2013-02-05

    Christin P. Morrow, A. Özgür Yazaydın, Marimuthu Krishnan, Geoffrey M. Bowers, Andrey G. Kalinichev, R. James Kirkpatrick

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

    The Journal of Physical Chemistry C · 2013-04-03

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  35. Molecular Dynamics Modeling of CO2 and Poly(ethylene glycol) in Montmorillonite: The Structure of Clay–Polymer Composites and the Incorporation of CO2

    The Journal of Physical Chemistry C · 2013-09-10

    Marimuthu Krishnan, Moumita Saharay, R. James Kirkpatrick

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  36. Acetate-intercalated Ni–In layered double hydroxides with low infrared emissivity: Synthesis, delamination and restacked to form the multilayer films

    Applied Surface Science · 2013-10-27

    Yongjuan Wang, Yuming Zhou, Tao Zhang, Man He, Xiaohai Bu, Xiaoming Yang

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  37. Modélisation moléculaire de l'hydratation, de la structure, et de la mobilité des ions et de l'eau dans l'espace interfoliaire et à la surface d'une argile smectitique

    Unknown journal · 2014-04-04

    Brice Firmin Ngouana Wakou

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  38. Two-dimensional ultrathin nanosheets of Ni–In-layered double hydroxides prepared in water: enhanced performance for DNA adsorption

    RSC Advances · 2014-05-27

    Yongjuan Wang, Yuming Zhou, Tao Zhang, Man He, Xiaohai Bu

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  39. Structural Arrangements of Isomorphic Substitutions in Smectites: Molecular Simulation of the Swelling Properties, Interlayer Structure, and Dynamics of Hydrated Cs–Montmorillonite Revisited with New Clay Models

    The Journal of Physical Chemistry C · 2014-05-28

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

    Minerals · 2014-06-06

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  41. Exfoliation of layered double hydroxides (LDHs): a new route to mineralize atmospheric CO 2

    RSC Advances · 2014-09-12

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  42. Preparation of cubane-1,4-dicarboxylate–Zn–Al layered double hydroxide nanohybrid: comparison of structural and optical properties between experimental and calculated results

    RSC Advances · 2015-01-01

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  43. Theoretical studies of the interaction of terephthalate anion in MgAl-layered double hydroxides

    Applied Clay Science · 2015-01-28

    Inna M. Nangoi, Viviane S. Vaiss, Wladmir F. Souza, Sandra S. X. Chiaro, Alexandre Amaral Leitão

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  44. Molecular Modeling of Layered Double Hydroxide Nanoparticles for Drug Delivery

    Unknown journal · 2015-05-22

    Vinuthaa Murthy, Zhi Ping Xu, Sean Campbell Smith

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  45. Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Investigation of CO2/H2O Mixtures Nanoconfined in Na-Montmorillonite

    Chemistry of Materials · 2015-09-30

    Mohan Maruthi Sena, Christin P. Morrow, R. James Kirkpatrick, Marimuthu Krishnan

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  46. Insights into the behaviour of biomolecules on the early Earth: The concentration of aspartate by layered double hydroxide minerals

    Geochimica et Cosmochimica Acta · 2015-12-28

    Brian Grégoire, Valentina Erastova, Dawn L. Geatches, Stewart J. Clark, H. Chris Greenwell, Donald G. Fraser

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  47. Molecular dynamics study on structure evolution of monocarboxylic acid intercalated layered double hydroxides

    RSC Advances · 2016-01-01

    Xuhang Tong, Phillip Y. K. Choi, Shuang Li, Yixiang Shi, Hao Zhang

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  48. Theoretical studies of structure and racemization mechanism of aspartate-intercalated hydrotalcite

    Research on Chemical Intermediates · 2016-01-21

    Xiaofei Zhang, Min Pu, Shuheng He

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  49. Free-standing α-Co(OH)2/graphene oxide thin films fabricated through delamination and reassembling of acetate anions intercalated α-Co(OH)2 and graphene oxide in water

    Journal of Colloid and Interface Science · 2016-01-27

    KeYuan Ma, Wenjia Zhao, J.P. Cheng, Fu Liu, Xiaobin Zhang

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  50. Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets: A molecular dynamics study

    Scientific Reports · 2016-01-28

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