Keywords: ادغام ترمودینامیکی; Thermodynamic integration; Harmonic approximation; Molecular dynamics; Quantum mechanics; Helmholtz free energy; Argon;
مقالات ISI ادغام ترمودینامیکی (ترجمه نشده)
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Keywords: ادغام ترمودینامیکی; Helmholtz free energy; Vibrational properties; Anharmonicity; TDEP; SCAILD; Thermodynamic integration; VACF;
Keywords: ادغام ترمودینامیکی; Molecular simulations; Fatty acid; Liquid-liquid equilibria; Water solubility; Fugacity; Thermodynamic integration;
Keywords: ادغام ترمودینامیکی; Polyphenols; Solid-liquid extraction; Solubility; Hydration free energy; Molecular dynamics simulations; Thermodynamic integration; Solvation;
Keywords: ادغام ترمودینامیکی; MD; molecular dynamics; VDW; van der Waals; VSD; ventricular septal defect; ANOVA; analysis of variance; PPO; protoporphyrinogen oxidase; NMR; nuclear magnetic resonance; TI; thermodynamic integration; NVT; constant number (N), volume (V), and temperature
Keywords: ادغام ترمودینامیکی; Equation of state; Speed of sound; Thermodynamic integration; Water;
Keywords: ادغام ترمودینامیکی; Trace element partitioning; Silicate melt; Molecular dynamics; Y; Thermodynamic integration;
Keywords: ادغام ترمودینامیکی; STM; Scanning tunneling microscopy; STS; Scanning tunneling spectroscopy; IETS; Inelastic electron tunneling spectroscopy; EELS; Electron energy loss spectroscopy; SFG; Sum-frequency generation spectroscopy; NMR; Nuclear magnetic resonance; XRD; X-ray dif
Selective ion binding and transport by membrane proteins - A computational perspective
Keywords: ادغام ترمودینامیکی; ABF; Adaptive Biasing Force; ADP; Adenosine Diphosphate; aHL; alpha-Hemolysin; AMBER; Assisted Model Building with Energy Refinement; AMP; Adenosine Monophosphate; AMOEBA; Atomic Multipole Optimized Energetics for Biomolecular Simulation; ATP; Adenosine T
Keywords: ادغام ترمودینامیکی; Kaolinite; Intercalation; Methanol; Molecular simulation; Thermodynamic integration
Unusual temperature dependence of the solid-liquid interfacial free energy in the Cu-Zr system
Keywords: ادغام ترمودینامیکی; Solid-liquid interfaces; Molecular dynamics; Solidification; Capillary fluctuation method; Thermodynamic integration;
Free energy calculations on the stability of the 14-3-3ζ protein
Keywords: ادغام ترمودینامیکی; 14-3-3 protein; Protein stability; Molecular dynamics simulation; Differential scanning calorimetry; Free energy calculation; Thermodynamic integration;
Equilibrium thermodynamics of radiation defect clusters in δ-phase Pu-Ga alloys
Keywords: ادغام ترمودینامیکی; δ-phase Pu-Ga alloys; Radioactive aging; Primary radiation defect clusters; Classical molecular dynamics; Thermodynamic integration;
Computational neurosciencempdcm: A toolbox for massively parallel dynamic causal modeling
Keywords: ادغام ترمودینامیکی; Dynamic causal modeling; GPU; Markov chain Monte Carlo; Thermodynamic integration; Parallel tempering; Model inversion; Model evidence; Bayesian model comparison;
Hydration free energies calculated using the AMBER ff03 charge model for natural and unnatural amino acids and multiple water models
Keywords: ادغام ترمودینامیکی; Unnatural amino acids; Water; Thermodynamic integration; AMBER ff03; Hydration free energies; Solvation;
Equilibrium thermodynamics of helium in δ-phase Pu-Ga alloys
Keywords: ادغام ترمودینامیکی; δ-phase Pu-Ga alloys; Radioactive aging; He bubbles; Classical molecular dynamics; Thermodynamic integration;
Molecular dynamics simulations of Y in silicate melts and implications for trace element partitioning
Keywords: ادغام ترمودینامیکی; Molecular dynamics; Silicate melt; Structure; Trace element partitioning; Thermodynamic integration; EXAFS
Molecular dynamics Gibbs free energy calculations for CO2 capture and storage in structure I clathrate hydrates in the presence of SO2, CH4, N2, and H2S impurities
Keywords: ادغام ترمودینامیکی; Clathrate hydrates; Molecular dynamics; Free energy calculations; Carbon dioxide sequestration; Thermodynamic integration; Carbon capture and storage; Sulfur dioxide; Flue gas
Thermodynamics of amyloid dissociation provide insights into aggregate stability regimes
Keywords: ادغام ترمودینامیکی; Amyloid dissociation; Amyloid stability; Thermodynamic integration; Calorimetry; Protein transfer free energy;
Antimicrobial selectivity based on zwitterionic lipids and underlying balance of interactions
Keywords: ادغام ترمودینامیکی; Antimicrobial peptide; MD simulation; Selectivity; Membrane; Thermodynamic integration
Determination of the phase diagram from interatomic potentials: The iron–chromium case
Keywords: ادغام ترمودینامیکی; Phase diagram; Miscibility gap; Spinodal gap; Thermodynamic integration; Atomistic methods; Iron chromium
Effect of osteogenesis imperfecta mutations on free energy of collagen model peptides: A molecular dynamics simulation
Keywords: ادغام ترمودینامیکی; Osteogenesis imperfecta; Collagen; Free energy simulation; Stochastic boundary molecular dynamics simulation; Thermodynamic integration;
Competing interactions for antimicrobial selectivity based on charge complementarity
Keywords: ادغام ترمودینامیکی; POPG; palmitoyl-oleoyl-phosphatidyl-glycerol; POPC; palmitoyl-oleoyl-phosphatidyl-choline; MD; molecular dynamics; AMPs; antimicrobial peptides; PG; phosphatidyl-glycerol; PE; phosphatidyl-ethanolamine; PC; phosphatidyl-choline; DPPC; diplamitoyl-PC; DPPG
Dehydrogenation of propane over ZnMOR. Static and dynamic reaction energy diagram
Keywords: ادغام ترمودینامیکی; Propane dehydrogenation; Zn-exchanged zeolite; Periodical DFT calculation; Cluster model; Harmonic transition state theory; Thermodynamic integration
Molecular simulation of absolute hydration Gibbs energies of polar compounds
Keywords: ادغام ترمودینامیکی; Gibbs hydration energy; Molecular modeling; Thermodynamic integration
Molecular simulation of the hydration Gibbs energy of barbiturates
Keywords: ادغام ترمودینامیکی; Barbiturates; Free energy calculations; Hydration Gibbs energy; Molecular modeling; Thermodynamic integration
Prediction of microscopic structure and physical properties of complex fluid mixtures based on molecular simulation
Keywords: ادغام ترمودینامیکی; Molecular dynamics; Diffusion; Solubility; Thermodynamic integration; Octanol–water partition coefficient
Free energies of ferroelectric crystals from a microscopic approach
Keywords: ادغام ترمودینامیکی; Molecular dynamics; Effective Hamiltonian; Thermodynamic integration; Ferroelectrics
Prediction of partition coefficients and infinite dilution activity coefficients of 1-ethylpropylamine and 3-methyl-1-pentanol using force field methods
Keywords: ادغام ترمودینامیکی; Free energy; Thermodynamic integration; Molecular dynamics; Partition coefficients; Activity coefficients
Comment on two distinct notions of free energy
Keywords: ادغام ترمودینامیکی; Molecular dynamics; Free energy calculation; Rare events; Thermodynamic integration; Constrained Hamiltonian systems; Conditional expectation; Blue Moon formula; Fixman theorem; Force of constraint
Using the method of weighted residuals to compute potentials of mean force
Keywords: ادغام ترمودینامیکی; Potential of mean force; Method of weighted residuals; Free energy; Thermodynamic integration; Histogram methods
Calculating zeros: Non-equilibrium free energy calculations
Keywords: ادغام ترمودینامیکی; Free energy calculations; Slow-growth; Fast-growth; Thermodynamic integration; Free energy perturbation; GROMOS; Jarzynski equation;