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参考文献

2018

· Modulus simulation of asphalt binder models using Molecular Dynamics (MD) method

· Experimental and Molecular Modeling Evaluation of the Physicochemical Properties of Proline-Based Deep Eutectic Solvents

2017

· Periodic DFT Study of Rutile IrO2: Surface Reactivity and Catechol Adsorption

· Microscopic Structure, Conformation, and Dynamics of Ring and Linear Poly(ethylene oxide) Melts from Detailed Atomistic Molecular Dynamics Simulations: Dependence on Chain Length and Direct Comparison with Experimental Data

· Simultaneous Description of Equilibrium, Interfacial, and Transport Properties of Fluids Using a Mie Chain Coarse-Grained Force Field

· General Methodology for Estimating the Stiffness of Polymer Chains from Their Chemical Constitution: A Single Unperturbed Chain Monte Carlo Algorithm

· Slip-Spring Model for the Linear and Nonlinear Viscoelastic Properties of Molten Polyethylene Derived from Atomistic Simulations

· Molecular Simulations of Free and Graphite Capped Polyethylene Films: Estimation of the Interfacial Free Energies

· Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization

· Reverse micelles as antioxidant carriers: an experimental and molecular dynamics study

· Molecular Modeling of Microporous Structures of Carbide-Derived Carbon-Based Supercapacitors

· Property Analysis of Exfoliated Graphite Nanoplatelets Modified Asphalt Model Using Molecular Dynamics (MD) Method

· Unscrambling-COOH andNH groups micro-solvation in neat Dimethyl–Sulfoxide: Insights from 1 H NMR Spectroscopy and Computational Studies

· Solubility of pharmaceuticals: A comparison between SciPharma, a PC-SAFT-based approach, and NRTL-SAC

· Modeling of bulk kerogen porosity: Methods for control and characterization

· Chemical Stability of Carbon Nanotube Containers Loaded with Nitromethane: Reactive Molecular Dynamic Simulation

· Molecular Insights into Glass Transition in Condensed Core Asphaltenes

· On accuracy of predicting densities and solubility parameters of polymers using atomistic simulations

· Nonequilibrium molecular dynamics simulations of stearic acid adsorbed on iron surfaces with nanoscale roughness

· Microscopic Structure, Conformation, and Dynamics of Ring and Linear Poly(ethylene oxide) Melts from Detailed Atomistic Molecular Dynamics Simulations: Dependence on Chain Length and Direct Comparison with Experimental Data

· Simulation of asphaltene aggregation through molecular dynamics: Insights and limitations

· High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions through Short-Ranged Potentials

· Molecular Dynamics Simulations of Lubricants

2016

· Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field

· Thermophysical Properties of Imidazolium Tricyanomethanide Ionic Liquids: Experiments and Molecular Simulation

· Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System

· Effect of Oxygenation on Carbon Dioxide Absorption and Thermophysical Properties of Ionic Liquids: Experiments and Modeling Using Electrolyte PC-SAFT

· Carbon Dioxide Solubilities and Diffusivities in 1-Alkyl-3-Methylimidazolium Tricyanomethanide Ionic Liquids: An Experimental and Modeling Study

· Molecular Simulation of n-Octacosane–Water Mixture in Titania Nanopores at Elevated Temperature and Pressure

· Microscopic Dynamics and Topology of Polymer Rings Immersed in a Host Matrix of Longer Linear Polymers: Results from a Detailed Molecular Dynamics Simulation Study and Comparison with Experimental Data

· Bayesian calibration of coarse-grained forces: Efficiently addressing transferability

· Influence of Copolyester Composition on Adhesion to Soda-Lime Glass via Molecular Dynamics Simulations

· C2H2-Induced Surface Restructuring of Pd–Ag Catalysts: Insights from Theoretical Modeling

· Detailed Molecular Dynamics Simulation of the Structure and Self-Diffusion of Linear and Cyclic n-Alkanes in Melt and Blends

· Molecular dynamics simulation of physicochemical properties of the asphalt model

· Theoretical Modeling of Thermal Decomposition of Methylnaphthalene Derivatives: Influence of Substituents

· Modulating the reactivity of chromone and its derivatives through encapsulation in a self-assembled phenylethynylene bis-urea host

2015

· Elucidation of the Biding Mechanism of Renin using a Wide Array of Computational Techniques and Biological Assays

· Molecular Modeling and Simulation of Raney Nickel

2014

· Influences on the Stability of Collagen Triple-Helix

2013

· Probing Micro-Solvation in "Numbers": The Case of Neutral Dipeptides in Water

· Control the Wettability of Poly(N-isopropylacrylamide-co-1-adamantan-1-ylmethyl acrylate) Modified Surfaces: The More Ada, the Bigger Impact?

· Water Mediated Proton Hopping Empowers Proteins

2012

· Monte Carlo Simulation of Carbon Monoxide, Carbon Dioxide and Methane Adsorption on Activated Carbon

2011

· Thermodynamics of Pharmaceuticals: Prediction of Solubility in Pure and Mixed Solvents with PC-SAFT

2010

· Adsorption of N2, CH4, CO and CO2 Gases in Single Walled Carbon Nanotubes: A Combined Experimental and Monte Carlo Molecular Simulation Study

· Predicting Fluid Phase Equilibrium via Histogram Reweighting with Gibbs Ensemble Monte Carlo Simulations