Papers citing Molecular Dynamics Simulation of the Energetics and Structure of Layered Double Hydroxides Intercalated with Carboxylic Acids
Synthesis, characterisation and delamination behaviour of lactate-intercalated Mg,Al-hydrotalcite-like compounds
Solid State Sciences · 2008
María S. San Román, María Jesús Holgado, C. Jaubertie, V. Rives
Read original paper ↗ ·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
Dongpeng Yan, Jun Guo Lu, Min Wei, Hui Li, Jing Ma, Feng Li, David G. Evans, Xue Duan
Read original paper ↗ ·Controllable Nanocage Structure Derived from Cyclodextrin-Intercalated Layered Double Hydroxides and Its Inclusion Properties for Dodecylbenzene
The Journal of Physical Chemistry C · 2008
Xiao Lei Liu, Min Wei, Zhong Lin Wang, David G. Evans, Xue Duan
Read original paper ↗ ·Computational and Spectroscopic Investigations of the Molecular Scale Structure and Dynamics of Geologically Important Fluids and Mineral-Fluid Interfaces
Venue not supplied by source · 2008
R. James Kirkpatrick, Andrey G. Kalinichev
Read original paper ↗ ·Intercalation of Sulfonate into Layered Double Hydroxide: Comparison of Simulation with Experiment
The Journal of Physical Chemistry C · 2008
Hongli Zhang, Zhi Ping Xu, Gao Qing Lu, Sean Campbell Smith
Read original paper ↗ ·A combined study based on experiment and molecular dynamics: perylene tetracarboxylate intercalated in a layered double hydroxide matrix
Physical Chemistry Chemical Physics · 2009
Dongpeng Yan, Jun Guo Lu, Min Wei, Jing Ma, David G. Evans, Xue Duan
Read original paper ↗ ·Determining materials properties of natural composites using molecular simulation
Journal of Materials Chemistry · 2009
Richard L. Anderson, H. Chris Greenwell, James L. Suter, Peter V. Coveney, Mary-Ann Thyveetil
Read original paper ↗ ·Molecular models and simulations of layered materials
Journal of Materials Chemistry · 2009
Randall T. Cygan, Jeffery A. Greathouse, Hendrik Heinz, Andrey G. Kalinichev
Read original paper ↗ ·Preferential Adsorption of Lower-Charge Glutamate Ions on Layered Double Hydroxides: An NMR Investigation
The Journal of Physical Chemistry C · 2009
Marc Reinholdt, Panakkattu K. Babu, R. James Kirkpatrick
Read original paper ↗ ·Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments
Journal of Molecular Modeling · 2009
Petr Kovář, Miroslav Pospı́šil, Eva Káfuňková, Kamil Lang, František Kovanda
Read original paper ↗ ·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
Andiara de Carvalho Vieira, Roberto Luiz Moreira, Anderson Dias
Read original paper ↗ ·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
Dongpeng Yan, Jun Guo Lu, Jing Ma, Min Wei, Shenghui Qin, Li Chen, David G. Evans, Xue Duan
Read original paper ↗ ·Study on electronic density topology of various cluster models of Mg/Al hydrotalcite by density functional theory
Journal of Natural Gas Chemistry · 2010
Renqing Lü, Nina Zhang
Read original paper ↗ ·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
Andrey G. Kalinichev, P. Padma Kumar, R. James Kirkpatrick
Read original paper ↗ ·Molecular dynamics simulation of anionic clays containing glutamic acid
Journal of Molecular Structure · 2010
Qian Xu, Zheming Ni, Ping Yao, Yuan Li
Read original paper ↗ ·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
Alberto Fraccarollo, Maurizio Cossi, Leonardo Marchese
Read original paper ↗ ·Computer Modeling Study for Intercalation of Drug Heparin into Layered Double Hydroxide
The Journal of Physical Chemistry C · 2010
Hongli Zhang, Zhi Ping Xu, Gao Qing Lu, Sean Campbell Smith
Read original paper ↗ ·Poly l-lactide-layered double hydroxide nanocomposites via in situ polymerization of l-lactide
Polymer Degradation and Stability · 2010
Vimal Katiyar, Nathalie Gerds, Christian Koch, Jens Risbo, Hans Christian Bruun Hansen, David Plackett
Read original paper ↗ ·Homogeneous Precipitation by Formamide Hydrolysis: Synthesis, Reversible Hydration, and Aqueous Exfoliation of the Layered Double Hydroxide (LDH) of Ni and Al
Langmuir · 2010
G. V. Manohara, Daniel A. Kunz, P. Vishnu Kamath, Wolfgang Milius, Josef Breu
Read original paper ↗ ·Molecular Dynamics Simulation of Interlayer Structure and Hydration Properties of Glycine Intercalated Layered Double Hydroxides
Advances in bioinformatics and biomedical engineering book series · 2011
Guoxiang Pan, Feng Cao, Peisong Tang, Haifeng Chen, Zheming Ni, Jintian Yang, Ligeng Wang, Minhong Xu
Read original paper ↗ ·Tracking the Structural Dynamics of Hybrid Layered Double Hydroxides
Chemistry of Materials · 2011
Julien Pisson, Nicole Morel‐Desrosiers, Jean‐Pierre Morel, Avijit Roy, Fabrice Leroux, Christine Taviot‐Guého, Patrice Malfreyt
Read original paper ↗ ·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
Anderson Dias, Lumena Cunha, Andiara de Carvalho Vieira
Read original paper ↗ ·A new method for preparation of nanoplates of Zn-Al layered double hydroxides
Applied Clay Science · 2011
Toshiyuki Hibino
Read original paper ↗ ·Molecular Modeling of Hydrotalcite Structure Intercalated with Transition Metal Oxide Anions: CrO42– and VO43–
The Journal of Physical Chemistry A · 2011
Vinuthaa Murthy, Howard D. Smith, Hong Zhang, Sean Campbell Smith
Read original paper ↗ ·Structure and luminescence behaviour of as-synthesized, calcined, and restored MgAlEu-LDH with high crystallinity
Dalton Transactions · 2012
Yushuang Zhao, Ji‐Guang Li, Fang Fang, Nankai Chu, Hui Ma, Xiaojing Yang
Read original paper ↗ ·Anion and Cation Order in Iodide-Bearing Mg/Zn–Al Layered Double Hydroxides
The Journal of Physical Chemistry C · 2012
Laure Aimoz, Christine Taviot‐Guého, Sergey V. Churakov, Marina V. Chukalina, Rainer Dähn, Enzo Curti, P. Bordet, M. Vespa
Read original paper ↗ ·Molecular simulation studies for intercalation of photoactive dyes into layered double hydroxide
Colloids and Surfaces A Physicochemical and Engineering Aspects · 2012
Kai Lv, Haitao Kang, Heng Zhang, Shiling Yuan
Read original paper ↗ ·Hydrotalcite Intercalated siRNA: Computational Characterization of the Interlayer Environment
Pharmaceutics · 2012
Hong Zhang, Defang Ouyang, Vinuthaa Murthy, Yunyi Wong, Zhi Ping Xu, Sean Campbell Smith
Read original paper ↗ ·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
G. V. Manohara, P. Vishnu Kamath, Wolfgang Milius
Read original paper ↗ ·Pulsed laser deposition of Mg–Al layered double hydroxide with Ag nanoparticles
Applied Physics A · 2012
Andreea Matei, Ruxandra Birjega, Angela Alexandra Vlad, Catalin Romeo Luculescu, George Epurescu, Flavian Stokker-Cheregi, M. Dinescu, Rodica Zãvoianu, Octavian Dumitru Pavel
Read original paper ↗ ·Preparation and characterization of lactate-intercalated Co–Fe layered double hydroxides and exfoliated nanosheet film with low infrared emissivity
Applied Surface Science · 2012
Yunxia Zhu, Yuming Zhou, Tao Zhang, Man He, Yongjuan Wang, Xiaoming Yang, Yong Yang
Read original paper ↗ ·Layered Double Hydroxides (LDH)
Developments in clay science · 2013
Claude Forano, Umberto Costantino, Vanessa Prévot, Christine Taviot‐Guého
Read original paper ↗ ·Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite
The Journal of Physical Chemistry C · 2013
Christin P. Morrow, A. Özgür Yazaydın, Marimuthu Krishnan, Geoffrey M. Bowers, Andrey G. Kalinichev, R. James Kirkpatrick
Read original paper ↗ ·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
Ratan K. Mishra, Robert J. Flatt, Hendrik Heinz
Read original paper ↗ ·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
Marimuthu Krishnan, Moumita Saharay, R. James Kirkpatrick
Read original paper ↗ ·Acetate-intercalated Ni–In layered double hydroxides with low infrared emissivity: Synthesis, delamination and restacked to form the multilayer films
Applied Surface Science · 2013
Yongjuan Wang, Yuming Zhou, Tao Zhang, Man He, Xiaohai Bu, Xiaoming Yang
Read original paper ↗ ·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
Venue not supplied by source · 2014
Brice Firmin Ngouana Wakou
Read original paper ↗ ·Two-dimensional ultrathin nanosheets of Ni–In-layered double hydroxides prepared in water: enhanced performance for DNA adsorption
RSC Advances · 2014
Yongjuan Wang, Yuming Zhou, Tao Zhang, Man He, Xiaohai Bu
Read original paper ↗ ·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
Brice Firmin Ngouana Wakou, Andrey G. Kalinichev
Read original paper ↗ ·Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale
Minerals · 2014
Jeffery A. Greathouse, Karen L. Johnson, H. Chris Greenwell
Read original paper ↗ ·Exfoliation of layered double hydroxides (LDHs): a new route to mineralize atmospheric CO 2
RSC Advances · 2014
G. V. Manohara
Read original paper ↗ ·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
Farzad Arjomandi Rad, Zolfaghar Rezvani
Read original paper ↗ ·Theoretical studies of the interaction of terephthalate anion in MgAl-layered double hydroxides
Applied Clay Science · 2015
Inna M. Nangoi, Viviane S. Vaiss, Wladmir F. Souza, Sandra S. X. Chiaro, Alexandre Amaral Leitão
Read original paper ↗ ·Molecular Modeling of Layered Double Hydroxide Nanoparticles for Drug Delivery
Venue not supplied by source · 2015
Vinuthaa Murthy, Zhi Ping Xu, Sean Campbell Smith
Read original paper ↗ ·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
Mohan Maruthi Sena, Christin P. Morrow, R. James Kirkpatrick, Marimuthu Krishnan
Read original paper ↗ ·Insights into the behaviour of biomolecules on the early Earth: The concentration of aspartate by layered double hydroxide minerals
Geochimica et Cosmochimica Acta · 2015
Brian Grégoire, Valentina Erastova, Dawn L. Geatches, Stewart J. Clark, H. Chris Greenwell, Donald G. Fraser
Read original paper ↗ ·Molecular dynamics study on structure evolution of monocarboxylic acid intercalated layered double hydroxides
RSC Advances · 2016
Xuhang Tong, Phillip Y. K. Choi, Shuang Li, Yixiang Shi, Hao Zhang
Read original paper ↗ ·Theoretical studies of structure and racemization mechanism of aspartate-intercalated hydrotalcite
Research on Chemical Intermediates · 2016
Xiaofei Zhang, Min Pu, Shuheng He
Read original paper ↗ ·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
KeYuan Ma, Wenjia Zhao, J.P. Cheng, Fu Liu, Xiaobin Zhang
Read original paper ↗ ·Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets: A molecular dynamics study
Scientific Reports · 2016
Alexey A. Tsukanov, Sergey Grigorievich Psakhie
Read original paper ↗ ·