19 results on '"Kuo, I-F."'
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2. Adenosine Triphosphate Hydrolysis Mechanism in Kinesin Studied by Combined Quantum-Mechanical/Molecular-Mechanical Metadynamics Simulations
3. Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models
4. Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study
5. Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory
6. Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory
7. First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride
8. Vapor–liquid phase equilibria of water modelled by a Kim–Gordon potential
9. Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
10. Ab initio simulation of the equation of state and kinetics of shocked water
11. Bulk and Interfacial Aqueous Fluoride: An Investigation via First Principles Molecular Dynamics
12. Structure of the Methanol Liquid−Vapor Interface: A Comprehensive Particle-Based Simulation Study
13. Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression
14. Ab Initio Molecular Dynamics Study of the Solvated OHCl− Complex: Implications for the Atmospheric Oxidation of Chloride Anion to Molecular Chlorine
15. AB INITIO MOLECULAR DYNAMICS SIMULATIONS OF WATER UNDER STATIC AND SHOCK COMPRESSED CONDITIONS
16. Ion spatial distributions at the liquid–vapor interface of aqueous potassium fluoride solutions
17. Spatial correlation of dipole fluctuations in liquid water
18. Vapor–liquid equilibria of water from first principles: comparison of density functionals and basis sets
19. Structure and Dynamics of the Aqueous Liquid−Vapor Interface: A Comprehensive Particle-Based Simulation Study
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