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1. On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge-Transfer Rates

2. Calculated Reduction Potentials of Electrolyte Species in Lithium–Sulfur Batteries

4. First-principles calculations of oxidation potentials of electrolytes in lithium–sulfur batteries and their variations with changes in environment

5. Site-specific hydrogen bonding interaction between N-acetylproline amide and protic solvent molecules: Comparisons of IR and VCD measurements with MD simulations

6. Determining the atomic charge of calcium ion requires the information of its coordination geometry in an EF-hand motif

7. Phenol-benzene complexation dynamics: Quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy.

9. Computational Study on Oxidation Potential Variations of Electrolytes with Complexation in Lithium-Sulfur (Li/S) Batteries

10. Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory

11. Site-Specific Hydrogen-Bonding Interaction between N-Acetylproline Amide and Protic Solvent Molecules: Comparisons of IR and VCD Measurements with MD Simulations

12. Vertically Aligned Carbon Nanotubes Grown by Pyrolysis of Iron, Cobalt, and Nickel Phthalocyanines

13. Temperature-dependent growth of carbon nanotubes by pyrolysis of ferrocene and acetylene in the range between 700 and 1000 °C

14. Intermolecular potential for Ar-HBr (ν1 = 1) studied by high resolution near infrared spectroscopy

15. A rovibrational analysis of the ν1 and ν2 bands of OCDF by supersonic jet FTIR spectroscopy

16. Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional

17. Classical and quantum mechanical/molecular mechanical molecular dynamics simulations of alanine dipeptide in water: comparisons with IR and vibrational circular dichroism spectra

18. Phenol-benzene complexation dynamics: quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy

19. Quantum mechanical force field for water with explicit electronic polarization

20. Nitrile and thiocyanate IR probes: Molecular dynamics simulation studies

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