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240 results on '"classical molecular dynamics"'

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1. Molecular Dynamics of the Nucleation Mechanism of Fe55Mon (n = 1–50) Alloy Nanoparticles for the Catalytic Growth of Single-Walled Carbon Nanotubes.

2. A Molecular Dynamics Simulation Study of Crystalline and Liquid MgO

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3. A Molecular Dynamics Simulation Study of Crystalline and Liquid MgO.

4. Elucidating the Structure of the Eu‐EDTA Complex in Solution at Various Protonation States.

5. Structural Changes to the Gd‐DTPA Complex at Varying Ligand Protonation State.

6. On the Problem of Stability of Small Objects by the Example of Molecular Dynamics Models of Metal Nanoparticles and Nanosystems.

7. A Classical Molecular Dynamics Study of the Effect of the Atomic Force Microscope Tip Shape, Size and Deformation on the Tribological Properties of the Graphene/Au(111) Interface.

10. Atomistic Modelling of Energy Dissipation in Nanoscale Gears

11. Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations.

12. Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study.

13. In Silico Investigation on the Selective Nanotoxicity of Two-Dimensional Materials to Hen Egg White Lysozyme Protein.

14. Do specific ion effects influence the physical chemistry of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations.

15. A Classical Molecular Dynamics Study of the Effect of the Atomic Force Microscope Tip Shape, Size and Deformation on the Tribological Properties of the Graphene/Au(111) Interface

16. Machine-learned interatomic potentials for accurate analysis of the mechanical properties of boron nitride sheets

17. Structural and dynamical properties of two dimensional disordered metal chalcogenides AB (A [formula omitted] Zn, Cd; B [formula omitted] S, Se): A classical molecular dynamic study.

18. Probing the influence of boron nitride doping on the two-dimensional qHP C60 monolayer: An investigation integrating first-principles and classical approaches.

21. Mechanistic evidence from classical molecular dynamics and metadynamics revealed the mechanism of resistance to 4-hydroxy tamoxifen in estrogen receptor alpha Y537S mutant.

22. Egg protein derived ultralightweight hybrid monolithic aerogel for water purification.

23. Polycrystalline silicon, a molecular dynamics study : I. Deposition and growth modes

24. The Importance of Enhancing Donor-Donor and Acceptor-Acceptor Stacking Simultaneously for the Balance of Hole and Electron Mobility of Small Molecule Single-Component Organic Solar Cells.

25. Mechanical Transmission of Rotation for Molecule Gears and Solid-State Gears

26. Structural, Dynamic, and Vibrational Properties of NaNO2 Aqueous Solution from Classical Molecular Dynamics.

27. Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics.

28. Aggregation behavior of nanoparticles: Revisiting the phase diagram of colloids

29. An Overview of Computational Studies on Colloidal Semiconductor Nanocrystals

30. Effect of water on eutectic solvents: Structural properties and physical interactions with CO2.

32. Tuning Thermal Transport in Ultrathin Silicon Membranes by Surface Nanoscale Engineering

36. Evolution Mechanism of Solid-Phase Catalysts During Catalytic Growth of Single-Walled Carbon Nanotubes.

37. Thermal stability and electronic properties of boron nitride nanoflakes.

38. Exploring structural and dynamical properties of polymer-ionic liquid ternary electrolytes for sodium ion batteries

39. Classical Molecular dynamic codes for hot dense plasmas: The BinGo code suite.

40. Rationalizing the Biodegradation of Glasses for Biomedical Applications Through Classical and Ab-initio Simulations

41. Structural Transition States Explored With Minimalist Coarse Grained Models: Applications to Calmodulin

42. Staring at the Naked Goddess: Unraveling the Structure and Reactivity of Artemis Endonuclease Interacting with a DNA Double Strand

43. Shear strength of nanocrystalline δ-phase Pu-Ga alloys: Atomistic simulations.

44. Overview of Computational Simulations in Quantum Dots.

45. Structure and dynamics of B2O3 melts and glasses: From ab initio to classical molecular dynamics simulations.

46. Anomalous water and ion dynamics in hydroxyapatite mesopores.

47. Role of compression metallization in UO2 fission-product energy cascade track: Multiscale electron-phonon analyses.

48. Acoustics velocity of liquid argon at high pressure: A classical molecular dynamics study.

49. Orientation of Laurdan in Phospholipid Bilayers Influences Its Fluorescence: Quantum Mechanics and Classical Molecular Dynamics Study.

50. Young's moduli of carbon materials investigated by various classical molecular dynamics schemes.