论文

论文题目

期刊名

卷

页

发行年度

Synbiotics Containing Nanoprebiotics: A Novel Therapeutic Strategy to Restore Gut Dysbiosis

Frontiers in Microbiology

12

715241

2021

Benchmarking of computational approaches for fast screening of lithium

Chem. Phys. Lett.

681

64

2017

Thermostable Artificial Solid-Electrolyte Interface Layer Covalently Linked to Graphite for Lithium Ion Battery: Molecular Dynamics Simulations

J. Electrochem. Soc.

163 (6)

A917

2016

Wettability of Ag nanocluster on Cu Ni alloys: A computational approach

J. Alloys Compd.

682

844

2016

Negatively curved carbon as the anode for lithium ion batteries

Carbon

66

39

2014

The effect of stacking fault on diffusion of chemisorbed hydrogen atoms inside few-layered graphenes

RSC Advances

4

9223

2014

Temperature Dependence of Volume Change of NaX and NaY Zeolites Using Molecular Dynamics Simulations

J. Phys. Chem. C

118

12811

2014

Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage

Int. J. Hydrogen Energ.

38

6234

2013

Molecular Modeling of Small Molecules as BVDV RNA-Dependent RNA Polymerase Allosteric Inhibitors

Bull. Korean Chem. Soc.

34

837

2013

Liquid-Like Hydrogen Stored in Nanoporous Materials at 50 K Observed by in Situ Neutron Diffraction Experiments

J. Phys. Chem. C

117

3177

2013

Lithium-Functionalized Metal–Organic Frameworks that Show >10 wt% H2 Uptake at Ambient Temperature

CHEMPHYSCHEM

14

2698

2013

Elucidation of specific aspects of dielectric constants of conjugated organic compounds: a QSPR approach

J. Mol. Model.

18

251

2012

Synthesis and characterization of solubility enhanced metal-free phthalocyanines for liquid crystal display black matrix of low dielectric constant

Dyes and Pigments

92

942

2012

Pillared Covalent Organic Frameworks with Balanced Volumetric and Gravimetric Hydrogen Uptake

J. Phys. Chem. C

116

1479

2012

Stability of hydrogenation states of graphene and conditions for hydrogen spillover

PRB

85

155408

2012

Accurate Ab Initio-Based Force Field for Predictive CO2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs

J. Phys. Chem. C

116

20254

2012

Identification of tissue-specific targeting peptide

J. Comput. Aided Mol. Des.

26

1267

2012

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

Dyes and Pigments

89

37

2011

Improved H2 Storage in Zeolitic Imidazolate Frameworks Using Li+, Na+, and K+ Dopants, with an Emphasis on Delivery H2 Uptake

J. Phys. Chem. C

115

3507

2011

Machine learning study for the prediction of transdermal peptide

J. Comput. Aided Mol. Des.

25

339

2011

Theoretical Study on phthalocyanine, pyrazinoporphyrazine and their complexation with Mg²⁺ and Zn²⁺

Molecular Simulation

36

192

2010

A Comparative Study on the Optical Properties of Indenofluorene and Indenopyrazine

Computational Materials Science

49

S251-S255

2010

Artificial neural network study on organtargeting

Journal of Computer-Aided Molecular Design

24

49

2010

Zeolitic Imidazolate Frameworks as H2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation

J. Phys. Chem. C

114

12039

2010

Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force field

Chem. Comm.

46

5713

2010

An aromatic imine group enhances the EL efficiency and carrier transport properties of highly efficient blue emitter for OLEDs

Journal of Materials Chemistry

20

5930

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

Organic Electronics

11

864

2010

Enforced Effects of Side Group Substitution Position on Luminescence Properties; Synthesis of Bis(dipyrrinato)zinc Complex Derivatives

Molecular Crystals and Liquid Crystals

531

65/[365]

2010

Density Functional Study on the Effect of Electron Withdrawing Substituent on the Stability of RNHBH2

International Journal of Nanoscience

8

53

2009

A coarse-grained model of monoolein: comparison with the atomistic model

International Journal of Nanoscience

8

169

2009

Molecular dynamics simulation study on the hydrogen adsorption and diffusion in non-interpenetrating and interpenetrating IRMOFs

Catalysis Today

146

216

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

J. Phys. Chem. C

113

19686

2009

Density-based clustering of small peptide conformations sampled from a molecular dynamics simulation

Journal of Chemical Information and Modeling

49

2528

2009

Theoretical Studies on Pillared Covalent Organic Frameworks for the Hydrogen Storage Material

Journal of the Korean Physical Society

52

1255-1258

2008

Density Functional Study on Metal Decoration onto a Metal-organic Framework

Journal of the Korean Physical Society

52

1221-1226

2008

A Density Functional Theory Study on the Interaction of Hydrogen Molecules with Aromatic Linkers in Metal-organic Frameworks

Journal of Physics and Chemistry of Solids

69

1428-1431

2008

Improvement of bioavailability of water insoluble drugs: Estimation of intrinsic bioavailability

KJCE

25

171-175

2008

Aqueous solubility of poorly water-soluble drugs : Prediction using similarity and quantitative structure-property relationship models

KJCE

25

865-873

2008

Grand Canonical Monte Carlo Simulations for the Prediction of Adsorption Capacity of Hydrogen in MOFs

Solid State Phenomena

124-126

1693-1696

2007

Quantitative structure–uptake relationship of metal-organic frameworks as hydrogen storage material

Catalysis Today

120

317-323

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

120

324-329

2007

Understanding the mechanism of hydrogen adsorption into metal organic frameworks

Catalysis Today

120

330-335

2007

Molecular Simulation Study on Catenation Effects on Hydrogen Uptake Capacity of MOFs

Mater. Res. Soc. Symp. Proc.

971

0971-Z06-03

2007

Crystal Structure and Guest Uptake of a Mesoporous Metal–Organic Framework Containing Cages of 3.9 and 4.7nm in Diameter

Angew. Chem. Int. Ed.

46

8230-8233

2007

Artificial neural network models for prediction of intestinal permeability of oligopeptides

BMC Bioinformatics

8

245

2007

Binding mode analysis between membrane dipeptidase and its substrates

Molecular Simulation

33

495

2007

Understanding the Mechanism of Hydrogen Adsorption into Metal Organic Frameworks

Mater. Res. Soc. Symp. Proc.

885E

0885-A09-29.1

2006

Quantitative Structure-Uptake Relationship of Metal-Organic Frameworks as Hydrogen Storage Material

Mater. Res. Soc. Symp. Proc.

927

0927-EE03-15

2006

Grand Canonical Monte Carlo Simulation Study on the Catenation Effect on Hydrogen Adsorption onto the Interpenetrating Metal-Organic Frameworks

J. Phys. Chem. B

110

22987-22990

2006

A density functional theory study of a series of functionalized metal-organic frameworks

Chemical Physics Letters

420

256-260

2006

Molecular Modeling Studies on a series of Metal-Organic Frameworks

Mater. Res. Soc. Symp. Proc.

837

N3.19.1

2005

Hydrogen adsorption experiment of IRMOF-3 and molecular modeling depending on the functional group of Organic Linker

Collected papers of The Korean Hydrogen & New Energy Society

15

108-118

2004