Keywords: انرژی آزاد حلال; Phenolic acids; Supercritical carbon dioxide; Molecular dynamics; Hydrogen-bonded complex; Solvation free energy;
مقالات ISI انرژی آزاد حلال (ترجمه نشده)
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در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: انرژی آزاد حلال; Carnosine; Carbon nanotube; Solvation free energy; Density functional theory; Monte Carlo simulation;
Keywords: انرژی آزاد حلال; Fullerene; Solvation free energy; Polarizable continuum model; Molecular dynamics; Free energy perturbation; Umbrella sampling; Cavitation energy;
Keywords: انرژی آزاد حلال; Supercritical carbon dioxide; Solubility; Molecular dynamics simulations; Solvation free energy; Quadrupole moment
Keywords: انرژی آزاد حلال; Solvation free energy; Continuum solvent model; Molecular dynamic simulations; Gauss law;
Keywords: انرژی آزاد حلال; Monte Carlo simulation; Encapsulation; Boron-nitride nanotube; Carbon nanotube; Solvation free energy;
Keywords: انرژی آزاد حلال; CNT; Alanine; Histidine; DFT; MC simulation; Solvation free energy;
Keywords: انرژی آزاد حلال; Solvation free energy; Hybrid solvation model; Self-consistent reference interaction site model; Partial molar volume correction;
Keywords: انرژی آزاد حلال; Partition coefficient; Solvation free energy; Solvent-contact model; Genetic algorithm
Keywords: انرژی آزاد حلال; Poisson-Boltzmann equation; Finite element method; Finite difference method; Biomolecular electrostatics; Domain decomposition; Multigrid preconditioning; Solvation free energy;
Keywords: انرژی آزاد حلال; Peng–Robinson equation of state; COSMO-SAC; Solubility; Solvation free energy; A priori prediction
Role of electrostatic interactions in determining the G-quadruplex structures
Keywords: انرژی آزاد حلال; DNA; Conformational energy; Solvation free energy; Molecular dynamics simulation; Integral-equation theory;
Determination of solvation free energy of carbon dioxide (CO2) in the mixture of brine, Alfa Olefin Sulfonate (AOS) and CH4 after foam fracturing in the shale reservoirs on enhanced shale gas recovery (ESGR)
Keywords: انرژی آزاد حلال; Molecular dynamics simulation; Spontaneity; CO2; CH4; AOS; Brine; HPHT; Surface tension; Solvation free energy;
Correction of Kovalenko-Hirata closure in Ornstein-Zernike integral equation theory for Lennard-Jones fluids
Keywords: انرژی آزاد حلال; Solvation free energy; Ornstein-Zernike integral equation theory; Closure approximation; Molecular dynamics simulation; Lennard-Jones fluid;
Study of the equilibrium swelling of poly(methyl methacrylate-co-n-butyl methacrylate) immersed in water via MD simulation
Keywords: انرژی آزاد حلال; Molecular simulation; Equilibrium swelling; Chemical potential; Solvation free energy; Hydrogen bonding; Carbonyl oxygen;
Predicting drug loading in PLA-PEG nanoparticles
Keywords: انرژی آزاد حلال; Drug delivery; Nanoparticles; Nanomedicine; Drug loading; Pharmaceutical development; Molecular dynamics; Solvation free energy;
Calculation of binding free energy of short double stranded oligonucleotides using MM/3D-RISM-KH approach
Keywords: انرژی آزاد حلال; DNA; Solvation free energy; Binding free energy; Molecular dynamics simulation; 3D-RISM-KH molecular theory of solvation;
Parallel AFMPB solver with automatic surface meshing for calculation of molecular solvation free energy
Keywords: انرژی آزاد حلال; Poisson-Boltzmann equation; Boundary integral equation; Automatic surface meshing; Solvation free energy; Fast multipole methods; Parallelization; Cilk Plus;
Mechanism analysis of ions interaction in MgCl2/LiCl solution and effect of lithium on ammonia precipitation products
Keywords: انرژی آزاد حلال; magnesium hydroxide; lithium; ammonia precipitation; interaction between ions; solvation free energy;
Operator splitting ADI schemes for pseudo-time coupled nonlinear solvation simulations
Keywords: انرژی آزاد حلال; Solvation free energy; Molecular surface; Electrostatic potential; Nonlinear Poisson-Boltzmann equation; Operator splitting; Alternating direction implicit scheme;
Thermodynamic properties of micellization of Sulfobetaine-type Zwitterionic Gemini Surfactants in aqueous solutions - A free energy perturbation study
Keywords: انرژی آزاد حلال; Sulfobetaine-type Zwitterionic Gemini Surfactants; Thermodynamics; Free energy perturbation; Solvation free energy; Enthalpy-entropy compensation;
Theoretical study of solvent-mediated Ising-like systems: One-dimensional version
Keywords: انرژی آزاد حلال; Polymer chain; Nanosystem; Nanotechnology; Ising model; Solvation free energy; Solvation entropy;
Enthalpy–entropy compensation of ionic liquid-type Gemini imidazolium surfactants in aqueous solutions: A free energy perturbation study
Keywords: انرژی آزاد حلال; Ionic liquid-type Gemini imidazolium surfactants; Micelle; Free energy perturbation; Solvation free energy; Enthalpy–entropy compensation
Multiscale methods for nanochemistry and biophysics in solution
Keywords: انرژی آزاد حلال; 3D-RISM-KH molecular theory of solvation; Molecular dynamics; Amber package; Ligand binding affinity; Ion channel; Solvation free energy; Thiamine binding protein;
Calculation of acidic dissociation constants of glycylglycine in water at different temperatures using ab initio methods
Keywords: انرژی آزاد حلال; Dissociation constants; Thermodynamic parameters; Solvation free energy; Ab initio method; Glycylglycine;
Medium effect on the equilibrium geometries, vibrational frequencies and solvation energies of sulfanilamide
Keywords: انرژی آزاد حلال; Solvent effect; Sulfanilamide; Polarizable continuum model; Vibrational frequency; Solvation free energy;
Differential geometry based solvation model I: Eulerian formulation
Keywords: انرژی آزاد حلال; Generalized Poisson–Boltzmann equation; Biomolecular surface formation and evolution; Potential driving geometric flows; Solvation free energy; Multiscale models
Prediction of 1-octanol–water partition coefficient and infinite dilution activity coefficient in water from the PR + COSMOSAC model
Keywords: انرژی آزاد حلال; Peng–Robinson equations of state; Solvation free energy; Octanol–water partition coefficient; Infinite dilution activity coefficient; COSMO-SAC
Improper matching of solvation energy components in Gex-based mixing rules
Keywords: انرژی آزاد حلال; Modified Huron–Vidal mixing rule; Wong–Sandler mixing rule; Solvation free energy; Phase equilibria; Excess Gibbs free energy
Localization and visualization of excess chemical potential in statistical mechanical integral equation theory 3D-HNC-RISM
Keywords: انرژی آزاد حلال; Solvation free energy; Integral equation theory; 3D-RISM-HNC; Statistical mechanics; Visual representation
QSPR model of Henry’s law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach
Keywords: انرژی آزاد حلال; Henry’s law constant; QSPR; Molecular descriptor; Solvation free energy; Hydrogen bonding; Multi-linear regression
I-SOLV: A new surface-based empirical model for computing solvation free energies
Keywords: انرژی آزاد حلال; Solvation free energy; Empirical model; Solvent-accessible surface; Atom type; I-SOLV
Solvation and chemical engineering thermodynamics
Keywords: انرژی آزاد حلال; Equations of state; Partition function; Phase equilibrium; Solvation process; Solvation free energy
Prediction of the mutation-induced change in thermodynamic stabilities of membrane proteins from free energy simulations
Keywords: انرژی آزاد حلال; Membrane proteins; Protein engineering; Solvation free energy; Molecular dynamics; Free energy simulation;
An approach to the solvation free energy in terms of the distribution functions of the solute-solvent interaction energy
Keywords: انرژی آزاد حلال; Solvation free energy; Energy representation; Distribution function; Computer simulation;
Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations
Keywords: انرژی آزاد حلال; Zinc phthalocyanine; Molecular orbital; Semi-empirical; AM1; Free radicals; Excited states; Ionization potential; Electron affinity; Molecular mechanics; Solvation free energy; Reducing and oxidation potential; Chemical electronegativity and hardness;