| 1 | Applying
Ultra Accelerated Quantum Chemical Molecular Dynamics techniques
for the evaluation of ligand protein interactions
|
| 2 | Tribochemical
Reaction Dynamics of Molybdenum Dithiocarbamate on the Nascent
Iron Surface: A Hybrid Quantum Chemical/Classical Molecular
Dynamics Study
|
| 3 | Quantum Chemistry
Study on Absorption Spectra, Electronic and Electrical Properties
of Organic Dye on Anatase(001)
|
| 4 | Quantum Chemistry
Study of Surface Structure Effects on Secondary Electron Emission
in MgO Protecting Layers for Plasma Displays
|
| 5 | Modeling of
Dye-Sensitized Solar Cells Based on TiO2 Porous Electrode
Structure Model
|
| 6 |
Development
of a quantum chemical molecular dynamics tribochemical simulator
and its application to tribochemical reaction dynamics of
lubricant additives
|
| 7 |
A Metal-Organic
Framework as An Electrocatalyst for Ethanol Oxidation
|
| 8 |
Chemical Degradation
Mechanism of Model Compound,
|
| 9 | Host Emission
from BaMgAl10O17 and SrMgAl10O17 Phosphor: Effects of Temperature
and Defect Level
|
| 10 | Influences of Film
Deposition Condition on Friction of Diamond–Like Carbon Film:
A Theoretical Investigation
|
| 11 | Porosity and Pt
content in the catalyst layer of PEMFC: effects on diffusion
and polarization characteristics
|
| 12 | Quantum Chemistry
and QSPR Study on Relationship between Crystal Structure and
Emission Wavelength of Eu2+-Doped Phosphors
|
| 13 | Development of
Computational Method for Analysis of Carrier Transfer in Light-Emitting
Polymers
|
| 14 | A Theoretical Study
on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode
Interface: A Quantum Chemical Molecular Dynamics Approach
|
| 15 | The Effect of R249S
Carcinogenic and H168R-R249S Suppressor Mutations on p53-DNA
Interaction, a Multi Scale Computational Study
|
| 16 | Large-scale Quantum
Chemical Molecular Dynamics Study on CO Oxidation Reaction on
Precious Metal Surface
|
| 17 | An Elucidation
of the Interaction Between Pt Particles and CeO2 Surfaces Using
Tight-binding Quantum Chemistry Method
|
| 18 | Adsorption and
Dissociation of Molecular Hydrogen on Pt/CeO2 Catalyst in the
Hydrogen Spillover Process: A Quantum Chemical Molecular Dynamics
Study
|
| 19 | Study of Reduction
Processes over Cerium Oxide Surfaces with Atomic Hydrogen using
Ultra Accelerated Quantum Chemical Molecular Dynamics
|
| 20 | A Computational
Chemistry Study on Friction of h-MoS2. Part II. Friction Anisotropy
|
| 21 | Restoration of
p53–DNA Interaction Loss upon R273H Mutation by CP-31398: An
Ultra Accelerated Quantum Chemical Molecular Dynamics Approach
|
| 22 | Multi-Scale Theoretical
Study of Sintering Dynamics of Pt for Automotive Catalyst
|