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Monte Carlo Simulations and Density Functional Theory Calculations of the Structural and Electronic Properties of Anionic SinCn Clusters with n = 1-6
Monte Carlo Simulations and DFT Studies of the Structural Properties of Silicon Oxide Clusters Reacting with a Water Molecule
Challenges and Improvements of All-Solid-State Batteries
Assessing Density Functional Theories to Compute the OH Stretching Frequencies of Water Molecules in Condensed Phases
Computational Study of Energetic Salts Based on the Combination of Nitrogen-rich Heterocycles
Je-Hun Woo Hyun-Il Seo and SeungJoon Kim
Vol. 66, No. 3, pp. 185-193, Jun. 2022
10.5012/jkcs.2022.66.3.185
Vol. 66, No. 3, pp. 185-193, Jun. 2022

ReaxFF and Density Functional Theory Studies of Structural and Electronic Properties of Copper Oxide Clusters
Synthesis, Characterization and Determination of HOMO-LUMO of the Substituted 1,3,5-Triazine Molecule for the Applications of Organic Electronics
Rajeesh Pakkath Koti Reddy Eeda Sheena Kuriakose Saritha C Ayyiliath M Sajith
Ranjith Pakkath Karuvalam Karickal Raman Haridas
Vol. 63, No. 5, pp. 352-359, Oct. 2019
10.5012/jkcs.2019.63.5.352
Ranjith Pakkath Karuvalam Karickal Raman Haridas
Vol. 63, No. 5, pp. 352-359, Oct. 2019

Understanding DFT Calculations of Weak Interactions: Density-Corrected Density Functional Theory
Liquid-Liquid Equilibrium and Physical Properties of Aqueous Mixtures of Poly (Ethylene Glycol) 3000 with Tri-Potassium Citrate at Different pH: Experiment, Correlation and Thermodynamic Modeling
Mahnam Ketabi Mohsen Pirdashti Poorya Mobalegholeslam
Vol. 63, No. 1, pp. 12-23, Feb. 2019
10.5012/jkcs.2019.63.1.12
Vol. 63, No. 1, pp. 12-23, Feb. 2019
