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List of Jounal Titles
A to Z index of Journal Title. Choose a letter.
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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