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> Int Conf Mol Simul Comput Sci Work 2004
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Int Conf Mol Simul Comput Sci Work 2004
Molecular Simulation for Nanotechnologies: Application to Industry.
Fluid-fluid Transition and Negative Expansion in 2 Step-function Molecules System by Statistical Mechanics.
A multicanonical Monte Carlo study of the first-order phase transition of bulk argon system.
Multibaric-Multithermal Ensemble Simulation for Simple Liquids.
MD Simulations on the Structural Changes and Conformational Dynamics of the Retinal Proteins (Rhodopsins) in an Explicit Solvent.
Ab Initio Approach to Nanoscale Dynamics of DNA.
Charge transfer in modified DNA.
Solutes at the Ice/Water & Lipid Interfaces: Molecular Dynamics Simulations.
Barker-Fisher-Watts fluid: its power exponent and fluid-solid boundary.
MD Simulation of a Rising Bubble.
An intermolecular potential model of H2O for simulations of ice and water near the melting point.
Dynamics of driven systems from Newtonian to athermal limits.
Quantum Dynamics Study of Vibrational Energy Relaxation of Solute in Liquid and Supercritical Fluid.
Preferential Solvation of Carbohydrates in Water/Acetonitrile Mixture: NMR Experiments and Computer Simulation.
Theoretical study for the stabilization of hydration structure of protein by compatible solutes.
Hydrogen bond driven chemical reactions: a first principles molecular dynamics simulation of Beckmann rearrangement in supercritical water.
Water Behaviour Embedded between Brucite, Talc and Halite Surfaces by Molecular Dynamics Simulations.
Molecular Dynamics Study of Ion Dynamics in the Nearly-Constant-Loss Region.
Study of Nucleation of Supercooled Alkali Halide Mixture by Molecular Dynamics Simulation.
The Use of the Universality Concept to Simplify Numerical Simulations.
A Generic Scheme for Choosing Models and Characterizations of Complex Systems.
Magnetic Properties and Phase Transition of Metal Encapsulated Nanotubes of Silicon and Germanium.
Ab-inition study of the growth reactions of the diamond (100) surface.
Ab-initio study of Cs insertion and adsorption in capped-nanotubes for Field-emission.
Driven glassy systems and rheology of amorphous solids.
Calculation of free energy surfaces in classical and ab-initio molecular dynamics.
Computer Simulation of Inhomogeneous Liquid Crystals.
Dissipative Particle Dynamics Simulation with Application to Surfactant Efficiency.
A Smooth Interface Method for Colloid Dispersions in Complex Fluids.
A New Method of Molecular Simulation for Entangled Polymers.
Nucleation and Growth of Crystal and Liquid Droplets on Highly Charged Colloidal Suspensions.
Molecular Dynamics Study on the Bubble Nucleation in Lennard-Jones Liquid Considering the Effect of Dissolved Gas.
A procedure for molecular electronic state calculation in inhomogeneous materials.
Monte Carlo Simulation of Thin Film Growth with Defect Formation-Application to Via Filling-.
MD Simulations on the High-Energy Cluster Impact Leading to the Reactive Surface Erosion on Diamond.
Computational Approach to Higher-Order Superstructures in Liquid Crystals.
Toward Transferable, Extensible, Accurate and Modularized Force Fields.
Molecular Dynamics Evaluation of Partition Coefficients of Alcohols between Water and Octane.
Effect of water on the structure and binding of resorcinol in the interlayer of montmorillonite-a periodic first principle study.
New Aspects of Intermolecular Electrostatic Interactions Obtained from ab Initio MO Calculations: The Role of Atomic Quadrupoles.
Fragment Molecular Orbital Method and its Application to Proteins.
A development of quantum chemical tool for property evaluation in bio/nano-scale molecular systems.
Studying Protein Cavities-Understanding Protein Dynamics from What Is Not There.
IMiC MO method for molecular dynamics calculation in solvent cluster systems and applications.
A Quantum Chemical and Car-Parrinello Molecular Dynamics Study of Glucose in Water: Vibrational Properties and First Hydration Shell.
Sorption Mechanism of Aromatic Molecules in the Interface between Liquid and Polymer Crystal.
Lattice Boltzmann Simulations of Liquid Drops on Solid Surfaces.
Mechanical and Electronic Properties of Alpha-alumina(0001)/Cu Interfaces.
Lattice Boltzmann Study of Lateral Capillary Forces between Solid Bodies.
Brownian dynamics simulation of diffusion and drift in hyaluronan solution.
Simulation Method to Resolve the Hydrodynamic Interaction in Colloidal Suspensions.
Simulation Study of Charged Colloidal Suspensions: Density Functional Approach.
Computer Simulation of Electrodeposition-Hybrid Method of Molecular Dynamics and Monte Carlo-.
A Brownian dynamics method for polymers considering solvent effects: A density-functional formulation.
A Brownian-dynamics study of a two-dimensional melting on suspensions of magnetic colloids.
Molecular Dynamics Simulation of Mechanical Extension of Alpha Helical Polypeptide using AFM Cantilever.
Hund's rule and growth behavior of Cu and Ag clusters from ab initio calculations.
Additivity of Higher Order Properties in Azodendrimers.
Fragment Molecular Orbital Calculations on Specific Interactions Between Protein and DNA.
Correlations among the Scattering Processes in a Molecular Gas: Self-Diffusion Coefficients of a Dilute Gas Composed of Infinitely-Thin Hard Needles.
Molecular Dynamics Simulations of a Reverse Micelle with Dioleylphosphoric Acid.
What the Sawtooth In Situ Signal Implies about Surface-Reaction Mechanism for Alternate-Supply OMVPE Growth of ZnSe.
Path Integral Influence Functional Theory of Dynamics of Coherence between Vibrational States of Solute Molecule in the Condensed Phase.
Structure and Magnetism of Anion Iron Oxide Clusters FenOm(n=1-4).
Langevin Dynamics Simulations of n-Decyltrimethylammonium Chloride in Aqueous Solutions Using Potentials of Mean Force.
Cavitation in Aqueous Solutions.
Mechanism of Photo-Isomerization of Protonated Schiff Base of Retinal: A Hybrid DFT Study.
Structure and Noncollinear Magnetism in Liquid Oxygen: First-Principles Molecular Dynamics Study.
A hybrid DFT study on the mechanism of the electron conductivity of molecular device Metal-NTCDA.
Adjustment of DFT Functional and Basis-set for Describing DNA Base-stacking Interactions.
The Dynamic Properties of the Liquid Phosphorus by Ab initio Molecular-Dynamics Simulations.
Simulation of STM Images of Au/TiO2(110) by First-Principles Calculations.
Genetic Algorithm Approach to Functional Molecules for Nanoscale Devices.
Combinatorial Approach on Junction of Porphyrin Chain.
Mixed Quantum-Classical Molecular Dynamics Study of Vibrational Relaxation of Solute in Supercritical Water.
The pressure dependence of solid boron.
Supramolecule Structure for Amphiphilic Molecule by Dissipative Particle Dynamics Simulation.
Computer Simulations on Two kinds of Hard-Sphere Systems; Atomic Systems and Suspensions.
Thermal Conductivity of Molten Salts.
Structure of Molten (Na-2Cs)Cl containing UO22+ ion.
Consistent Charge Equilibration Method as Electrostatic Part of Force Fields.
The FEM/MD Hybrid Simulation on the Distributed Computing Environment.
Heat Conduction of Solids with Nano-scale Structure.
The effect of interaction between sidechains in ion-exchange membrane and water molecules for water dissociation and proton rely using ab initio MD simulations.
MD simulation of superionic conducting silver phosphate glasses.
Simulation for lithium ion moving in the glassy carbon on the basis of the direct molecular dynamics method.
Atomistic Strength of Atomic-Cluster-Assembled Structure.
Path Integral Hybrid Monte Carlo Study of Superfluid Helium-4 Solutions.
Molecular simulation for intrinsic blood clotting by system engineering approach.
Quantitative Estimation of the Order-Disorder Phase Transition Temperatures of Cu-Au System Using a Face-Centered-Cubic Lattice Model with a Renormalized Potential.
Molecular-Dynamics Studies on Hydrogen Atoms in Nanostructured Graphite.
Perturbed Molecular Dynamics Simulation for Thermal Conductivity of Zirconia and Yttria-doped Zirconia.
Ab initio centroid path integral molecular dynamics: Application to vibrational dynamics of diatomic molecular systems.
Theoretical Study of the Monomer Reaction Mechanism on Phillips CrOx/SiO2 Catalyst Using Density Function Theory(DFT) and Paired Interacting Orbitals(PIO) Methods.
A Monte Carlo Simulation for Liquid Crystal using Extended Inter-Molecular Potential(EIMP).
Molecular Dynamics Studies of Molecular Diffusion in Ice Crystal.
Molecular Dynamics Simulations of Cubic Phase Forming Perfluoroalkane Liquid Crystal.
Molecular dynamics simulation of clustering process from liquid droplet with adiabatic expansion.
The Origin of the Stability of Ge/Si(105)1x2: a First-principles Theoretical Study.
Ab Initio Conformational Analysis of Fluoromethyl Formates HC(O)OCHnF3-n(n=0-3).
Levy-type stick-slip diffusion of a gold nanocluster on graphite: Arrhenius diffusivity and intra-well temperature.
Interaction between Particles in a Liquid Crystal: Numerical Approach Using a Continuum Description.
An Ab Initio Study of the .ALPHA.-Fluorine Substitution Effects in Phosphatase Inhibitors.
Theoretical study of ionization process of ammonia in aqueous solution: an application of free energy gradient method.
Ab-initio Calculation of Hole-induced Oxygen Desorption on Rutile TiO2 Surfaces.
Heat Transfer in a Low Density Hard-Sphere Fluid.
First-principles study of MgB(h-BN) and related compounds under anisotropic compression.
Development of an ab initio Molecular Dynamics and Geometry Optimization Program on the ProteinDF System.
Energetics of Modified DNA.
Order Formation Dynamics in the Early Stage of Melt Crystallization of Polymer Systems.
The Molecular-Scale Structure on the Surface of Nanobubbles.
Grain boundary characteristics in nano-crystalline materials.
A Proposal to Generate Spherically Averaged Potentials for the Hydrogen-bonding Systems by Computer Simulations.
Temperature Anisotropy in the Relaxation Dynamics of an Excited Hydrogen Fluoride Molecule in Aqueous Solution.
Simulation of Oxide Ion Diffusion at Grain Boundary in Zirconia.
Molecular Dynamics Simulation of Perfluorinated Ionomer "Flemion".
Quantum mechanical thermal rate constant: estimating the flux-flux autocorrelation function by the complex recursion formula.
Theoretical study of quasi liquid layer on the ice {0001} surface.
First-principles study on the adsorbate effect on the surface stresses of N/Cu(001) surfaces.
Rotational tunneling of the tetrahedral ion in Td type of octahedral field.
Relation between the gaseous-liquid phase transition at the air/water interface and adsorption/desorption dynamics.
Molecular Dynamics Simulation of dissociation process for methane hydrate.
Intermolecular Potential Function of Benzene for the MD Simulation of Structural and Vibrational Properties.
Molecular dynamics simulation of imporin-.BETA. using a special purpose computer(MDM).
Evaluation of the Potential Models for Water Molecule Contained in HIV-1 Protease.
Replica Exchange Monte Carlo Simulations of Polyampholyte.
Bubble Formation in Liquid Water.
DNA and Estrogen Receptor Interaction Revealed by the Fragment Molecular Orbital Method-Implementation of SCF Convergence-.
How does chain branching affect the bilayer properties? Insight from a molecular dynamics study.
Amorphous-Amorphous Transformation of Silicon in First-Principles Molecular Dynamics Simulation.
Molecular dynamics and hybrid Monte Carlo methods for isothermal-isostress ensemble.
Molecular Dynamics Analysis of the Transport Phenomena of Small Molecules in the Membrane/Water System.
Coherent Swarm Creation of Autonomous Mobile Robots by Exploiting Molecular Dynamics and Stokesian Dynamics Methods.
Modeling the two-dimensional self-assembled structures of adenine molecules on Cu(111).
Computation of thermal, electrical conductivity and local shear of the gene regulating protein particles at high local density.
Origin of the Attraction and its Directionality of .PI./.PI. Interactions in Benzene, Naphthalene, Anthracene and Thiophene Dimers.
Chain Length Dependencies of the Bending Modulus of Surfactant Monolayers.
First-Principles Calculation of Field Emission from Metal Surfaces.
Dynamics of the Long-Wavelength Current Modes and the Viscous Relaxation in Molten Silica and Silicates.
Molecular Dynamics Technique using the Tsallis Statistics.
Application Of Computational Chemistry in the Modeling of Carbon Dioxide Absorbation.
Theoretical study of microsolvated biomolecules amino acid and DNA base.
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