Strategy to improve Cu-BTC metal-organic frameworks performance in removal of Rhodamine B: MD and WT-MtD simulations assessment

Molecular Assemblies Offering Hydrogen-Bonding Cavities: Influence of Macrocyclic Cavity and Hydrogen Bonding on Dye Adsorption

(2022) Sanya Pachisia et al.   INORGANIC CHEMISTRY

Deciphering Ethanol-Driven Swelling, Rupturing, Aggregation, and Fusion of Lipid Vesicles Using Coarse-Grained Molecular Dynamics Simulations

(2022) Shobhna et al.   LANGMUIR

Atomistic Molecular Dynamics Simulation Study on the Interaction between Atomically Precise Thiolate-Protected Gold Nanoclusters and Phospholipid Membranes

(2022) Hengzhi Liu et al.   LANGMUIR

Driving Forces of Cationic Dye Adsorption, Confinement, and Long-Range Correlation in Zeolitic Materials

(2022) Marwa Assaf et al.   LANGMUIR

Component of Cannabis, Cannabidiol, as a Possible Drug against the Cytotoxicity of Aβ(31–35) and Aβ(25–35) Peptides: An Investigation by Molecular Dynamics and Well-Tempered Metadynamics Simulations

(2021) Wojciech Chrobak et al.   ACS Chemical Neuroscience

Molecular dynamic simulations and quantum chemical calculations of adsorption process using amino-functionalized silica

(2021) Yan Cao et al.   JOURNAL OF MOLECULAR LIQUIDS

Hydrogen Bond Kinetics, Ionic Dynamics, and Voids in the Binary Mixtures of Protic Ionic Liquids with Alkanolamines

(2021) Th Dhileep N. Reddy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulation of the Influence of PEG‐TDI Aging Degradation on Diffusibility and Compatibility of NG and BTTN

(2021) Lingze Kong et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

Polysulfone/Polyetherimide Ultrafiltration composite membranes constructed on a three-component Nylon-fiberglass-Nylon support for azo dyes removal: Experimental and molecular dynamics simulations

(2021) Said Benkhaya et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Evaluation of poly(ethylene diamine-trimesoyl chloride)-modified diatomite as efficient adsorbent for removal of rhodamine B from wastewater samples

(2021) Tawfik A. Saleh et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

PyAutoFEP: An Automated Free Energy Perturbation Workflow for GROMACS Integrating Enhanced Sampling Methods

(2021) Luan Carvalho Martins et al.   Journal of Chemical Theory and Computation

Assessment of the effect of external and internal triggers on adsorption and release of paclitaxel from the PEI functionalized silicene nanosheet: A molecular dynamic simulation

(2021) Leila Razavi et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations

(2021) Sebastian Thallmair et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Plasma modification of Fe-MOF for efficient organic pollutants removal

(2021) Jiayi Wu et al.   JOURNAL OF SOLID STATE CHEMISTRY

Facile immobilization of ethylenediamine tetramethylene-phosphonic acid into UiO-66 for toxic divalent heavy metal ions removal: An experimental and theoretical exploration

(2021) Yanghao Yan et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Hyperbranched polyethylenimine functionalized silica/polysulfone nanocomposite membranes for water purification

(2021) Vahid Vatanpour et al.   CHEMOSPHERE

Degradation of Anthraquinone Dyes from Effluents: A Review Focusing on Enzymatic Dye Degradation with Industrial Potential

(2020) Eleni Routoula et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Efficient and selective adsorption and separation of methylene blue (MB) from mixture of dyes in aqueous environment employing a Cu(II) based metal organic framework

(2020) Mantasha I. et al.   INORGANICA CHIMICA ACTA

Experimental and molecular dynamics study on dye removal from water by a graphene oxide-copper-metal organic framework nanocomposite

(2020) Mostafa Dadashi Firouzjaei et al.   Journal of Water Process Engineering

Solvent effects on molecular encapsulation of Toussantine-A by chitosan nanoparticle: A metadynamics study

(2019) Daniel M. Shadrack et al.   JOURNAL OF MOLECULAR LIQUIDS

Three-Dimensional Phthalocyanine Metal-Catecholates for High Electrochemical Carbon Dioxide Reduction

(2019) Roc Matheu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-efficiency and selective adsorption of organic pollutants by magnetic CoFe2O4/graphene oxide adsorbents: Experimental and molecular dynamics simulation study

(2019) Shucheng Chang et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Molecular Dynamics Simulation for All

(2018) Scott A. Hollingsworth et al.   NEURON

Polymer–MOF Hybrid Composites with High Porosity and Stability through Surface-Selective Ligand Exchange

(2018) Vincent J. Pastore et al.   CHEMISTRY OF MATERIALS

Photocatalytic Degradation of Rhodamine B Using Zinc Oxide Activated Charcoal Polyaniline Nanocomposite and Its Survival Assessment Using Aquatic Animal Model

(2017) S. Steplin Paul Selvin et al.   ACS Sustainable Chemistry & Engineering

Emerging adsorptive removal of azo dye by metal–organic frameworks

(2016) Ali Ayati et al.   CHEMOSPHERE

Experimental and Molecular Dynamics Simulation Study of Specific Ion Effect on the Graphene Oxide Surface and Investigation of the Influence on Reactive Extraction of Model Dye Molecule at Water–Organic Interface

(2016) Priyakshree Borthakur et al.   Journal of Physical Chemistry C

MIL-53(Fe), MIL-101, and SBA-15 porous materials: Potential platforms for drug delivery

(2015) Jeff Gordon et al.   Materials Science & Engineering C-Materials for Biological Applications

Adsorptive Removal of Methyl Orange and Methylene Blue from Aqueous Solution with Finger-Citron-Residue-Based Activated Carbon

(2013) Rui Gong et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Visible-Light-Promoted Photocatalytic Hydrogen Production by Using an Amino-Functionalized Ti(IV) Metal–Organic Framework

(2012) Yu Horiuchi et al.   Journal of Physical Chemistry C

Pd-Catalytic In Situ Generation of H2O2from H2and O2Produced by Water Electrolysis for the Efficient Electro-Fenton Degradation of Rhodamine B

(2011) Songhu Yuan et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Sulfur Removal from Low-Sulfur Gasoline and Diesel Fuel by Metal-Organic Frameworks

(2010) S. Achmann et al.   CHEMICAL ENGINEERING & TECHNOLOGY

Adsorptive removal of methyl orange and methylene blue from aqueous solution with a metal-organic framework material, iron terephthalate (MOF-235)

(2010) Enamul Haque et al.   JOURNAL OF HAZARDOUS MATERIALS

A force field for dynamic Cu-BTC metal-organic framework

(2010) Lei Zhao et al.   JOURNAL OF MOLECULAR MODELING

Separating Saturated Alkylaromatics from Their Unsaturated Analogues Using Metal−Organic Frameworks

(2010) Michael Maes et al.   Journal of Physical Chemistry C

Water Stability of Microporous Coordination Polymers and the Adsorption of Pharmaceuticals from Water

(2010) Katie A. Cychosz et al.   LANGMUIR

Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces

(2009) Wu Qin et al.   BIOMATERIALS

Gas Adsorption Properties of the Chromium-Based Metal Organic Framework MIL-101

(2009) Pradip Chowdhury et al.   Journal of Physical Chemistry C

Modular Synthesis of Functional Nanoscale Coordination Polymers

(2008) Wenbin Lin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION