Division Journal name Issued year Title
Publications Frontiers in Microbiology 2021 Synbiotics Containing Nanoprebiotics: A Novel Therapeutic Strategy to Restore Gut Dysbiosis
Chem. Phys. Lett. 681, 64 2017 Benchmarking of computational approaches for fast screening of lithiumion battery electrolyte solvents
J. Electrochem. Soc. 2016 Thermostable Artificial Solid-Electrolyte Interface Layer Covalently Linked to Graphite for Lithium Ion Battery: Molecular Dynamics Simulations
J. Alloys Compd. 2016 Wettability of Ag nanocluster on Cu Ni alloys: A computational approach
Carbon 2014 Negatively curved carbon as the anode for lithium ion batteries
RSC Advances 2014 The effect of stacking fault on diffusion of chemisorbed hydrogen atoms inside few-layered graphenes
J. Phys. Chem. C 2014 Temperature Dependence of Volume Change of NaX and NaY Zeolites Using Molecular Dynamics Simulations
Int. J. Hydrogen Energ. 2013 Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage
Bull. Korean Chem. Soc. 2013 Molecular Modeling of Small Molecules as BVDV RNA-Dependent RNA Polymerase Allosteric Inhibitors
J. Phys. Chem. C 2013 Liquid-Like Hydrogen Stored in Nanoporous Materials at 50 K Observed by in Situ Neutron Diffraction Experiments
CHEMPHYSCHEM 2013 Lithium-Functionalized Metal–Organic Frameworks that Show >10 wt% H2 Uptake at Ambient Temperature
J. Mol. Model. 2012 Elucidation of specific aspects of dielectric constants of conjugated organic compounds: a QSPR approach
Dyes and Pigments 2012 Synthesis and characterization of solubility enhanced metal-free phthalocyanines for liquid crystal display black matrix of low dielectric constant
J. Phys. Chem. C 2012 Pillared Covalent Organic Frameworks with Balanced Volumetric and Gravimetric Hydrogen Uptake
PRB 2012 Stability of hydrogenation states of graphene and conditions for hydrogen spillover
J. Phys. Chem. C 2012 Accurate Ab Initio-Based Force Field for Predictive CO2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs
J. Comput. Aided Mol. Des. 2012 Identification of tissue-specific targeting peptide
Dyes and Pigments 2011 Crystal structure prediction of organic materials: Tests on the 1,4-diketo-3,6-diphenylpyrrolo(3,4-c)pyrrole and 1,4-diketo-3,6-bis(4′-dipyridyl)-pyrrolo-[3,4-c]pyrrole
J. Phys. Chem. C 2011 Improved H2 Storage in Zeolitic Imidazolate Frameworks Using Li+, Na+, and K+ Dopants, with an Emphasis on Delivery H2 Uptake
J. Comput. Aided Mol. Des. 2011 Machine learning study for the prediction of transdermal peptide
Molecular Simulation 2010 Theoretical Study on phthalocyanine, pyrazinoporphyrazine and their complexation with Mg2+ and Zn2+
Computational Materials Science 2010 A Comparative Study on the Optical Properties of Indenofluorene and Indenopyrazine
Journal of Computer-Aided Molecular Design 2010 Artificial neural network study on organtargeting peptides
J. Phys. Chem. C 2010 Zeolitic Imidazolate Frameworks as H2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation
Chem. Comm. 2010 Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force field
Journal of Materials Chemistry 2010 An aromatic imine group enhances the EL efficiency and carrier transport properties of highly efficient blue emitter for OLEDs
Organic Electronics 2010 New blue-violet emitters based on an indenopyrazine core for OLEDs: Effects of the position of m-terphenyl side group substitution on optical and electroluminescence properties
Molecular Crystals and Liquid Crystals 2010 Enforced Effects of Side Group Substitution Position on Luminescence Properties; Synthesis of Bis(dipyrrinato)zinc Complex Derivatives
International Journal of Nanoscience 2009 Density Functional Study on the Effect of Electron Withdrawing Substituent on the Stability of RNHBH2
Catalysis Today 2009 Molecular dynamics simulation study on the hydrogen adsorption and diffusion in non-interpenetrating and interpenetrating IRMOFs
J. Phys. Chem. C 2009 Silicon-Based Blue Phosphorescence Host Materials: Structure and Photophysical Property Relationship on Methyl/Phenylsilanes Adorned with 4-(N-Carbazolyl)phenyl Groups and Optimization of Their Electroluminescence by Peripheral 4-(N-Carbazolyl)phenyl Numbers
Journal of Chemical Information and Modeling 2009 Density-based clustering of small peptide conformations sampled from a molecular dynamics simulation
Journal of the Korean Physical Society 2008 Theoretical Studies on Pillared Covalent Organic Frameworks for the Hydrogen Storage Material
Journal of the Korean Physical Society 2008 Density Functional Study on Metal Decoration onto a Metal-organic Framework
Journal of Physics and Chemistry of Solids 2008 A Density Functional Theory Study on the Interaction of Hydrogen Molecules with Aromatic Linkers in Metal-organic Frameworks
KJCE 2008 Improvement of bioavailability of water insoluble drugs: Estimation of intrinsic bioavailability
KJCE 2008 Aqueous solubility of poorly water-soluble drugs : Prediction using similarity and quantitative structure-property relationship models
Solid State Phenomena 2007 Grand Canonical Monte Carlo Simulations for the Prediction of Adsorption Capacity of Hydrogen in MOFs
Catalysis Today 2007 Quantitative structure–uptake relationship of metal-organic frameworks as hydrogen storage material
Catalysis Today 2007 A porous mixed-valent iron MOF exhibiting the acs net: Synthesis, characterization and sorption behavior of Fe3O(F4BDC)3(H2O)3 (DMF)3.5
Catalysis Today 2007 Understanding the mechanism of hydrogen adsorption into metal organic frameworks
Mater. Res. Soc. Symp. Proc. 2007 Molecular Simulation Study on Catenation Effects on Hydrogen Uptake Capacity of MOFs
Angew. Chem. Int. Ed. 2007 Crystal Structure and Guest Uptake of a Mesoporous Metal–Organic Framework Containing Cages of 3.9 and 4.7nm in Diameter
BMC Bioinformatics 2007 Artificial neural network models for prediction of intestinal permeability of oligopeptides
Molecular Simulation 2007 Binding mode analysis between membrane dipeptidase and its substrates
Mater. Res. Soc. Symp. Proc. 2006 Understanding the Mechanism of Hydrogen Adsorption into Metal Organic Frameworks
Mater. Res. Soc. Symp. Proc. 2006 Quantitative Structure-Uptake Relationship of Metal-Organic Frameworks as Hydrogen Storage Material
J. Phys. Chem. B 2006 Grand Canonical Monte Carlo Simulation Study on the Catenation Effect on Hydrogen Adsorption onto the Interpenetrating Metal-Organic Frameworks
Chemical Physics Letters 2006 A density functional theory study of a series of functionalized metal-organic frameworks
Mater. Res. Soc. Symp. Proc. 2005 Molecular Modeling Studies on a series of Metal-Organic Frameworks
Collected papers of The Korean Hydrogen & New Energy Society 2004 Hydrogen adsorption experiment of IRMOF-3 and molecular modeling depending on the functional group of Organic Linker