All Stories

  1. Forecasting molecular dynamics energetics of polymers in solution from supervised machine learning
  2. Distinctive Formation of PEG-Lipid Nanopatches onto Solid Polymer Surfaces Interfacing Solvents from Atomistic Simulation
  3. Solutions and Condensed Phases of PEG2000 from All-Atom Molecular Dynamics
  4. Modeling oxidised polypyrrole in the condensed phase with a novel force field
  5. Structure, energetics and thermodynamics of PLGA condensed phases from Molecular Dynamics
  6. Atomistic simulation of energetics, structure, and dynamics of polyacrylamide in glycerol solutions
  7. Vortex generation in a finitely extensible nonlinear polymeric Peterlin fluid
  8. Front Cover Image, Volume 2, Number 3, March 2020
  9. Exploring with Molecular Dynamics the Structural Fate of PLGA Oligomers in Various Solvents
  10. Modeling the Tertiary Structure of the Rift Valley Fever Virus L Protein
  11. Simulating the NaK Eutectic Alloy with Monte Carlo and Machine Learning
  12. Polypyrrole on graphene: A density functional theory study
  13. Modeling the Tertiary Structure of a Multi-domain Protein
  14. Monte Carlo Study of the Crystalline and Amorphous NaK Alloy
  15. Failure of logarithmic oscillators to serve as a thermostat for small atomic clusters
  16. The Metropolis Monte Carlo method with CUDA enabled Graphic Processing Units
  17. Density functional theory study of neutral and oxidized thiophene oligomers
  18. Bipolarons and polaron pairs in oligopyrrole dications
  19. A cloud computing system in windows azure platform for data analysis of crystalline materials
  20. Density functional theory study of dipicolinic acid isomers and crystalline polytypes
  21. Theoretical investigation of the photophysics of methyl salicylate isomers
  22. Density functional theory study of the structure and energetics of negatively charged oligopyrroles
  23. Lattice Thermal Conductivity in SiC Nanotubes, Nanowires and Nanofilaments: A Molecular Dynamics Study
  24. Framework-Type Determination for Zeolite Structures in the Inorganic Crystal Structure Database
  25. Monte Carlo study of oligopyrroles in condensed phases
  26. Machine learning study of the heulandite family of zeolites
  27. Novel Approach for Clustering Zeolite Crystal Structures
  28. Identifying Zeolite Frameworks with a Machine Learning Approach
  29. Energetics and Vibrational Analysis of Methyl Salicylate Isomers
  30. Effects of the interface between two Lennard-Jones crystals on the lattice vibrations: a molecular dynamics study
  31. Silicon carbide nanostructures: A tight binding approach
  32. A Cheminformatics Approach for Zeolite Framework Determination
  33. Machine learning approach for structure-based zeolite classification
  34. Energetics, structure, and charge distribution of reduced and oxidized n-pyrrole oligomers: A density functional approach
  35. Energetics, Structure, and Electron Detachment Spectra of Calcium and Zinc Neutral and Anion Clusters: A Density Functional Theory Study
  36. Energetics and bonding in beryllium metallized carbon clusters
  37. Competition Algorithm of Simulating Natural Tree Growth and Its Application in Curve Fitting
  38. Characterization of the folding transition in a model protein
  39. Energetics and bonding in small lithiated carbon clusters
  40. Computational study of heat transport in compositionally disordered binary crystals
  41. Permeation in Gramicidin Ion Channels by Directly Estimating the Potential of Mean Force Using Brownian Dynamics Simulations
  42. Optimization of calcium clusters structure with a steared stochastic algorithm
  43. Tight-binding model for calcium nanoclusters: Structural, electronic, and dynamical properties
  44. Fission of doubly ionized calcium clusters
  45. Pressure induced transitions in calcium: a tight-binding approach
  46. Strontium clusters: Many-body potential, energetics, and structural transitions
  47. Electronic structure of calcium clusters
  48. Colloidal aggregation with mobile impurities
  49. Many-body potential and structure for rhodium clusters
  50. Cluster-cluster aggregation in binary mixtures
  51. Magnetic and electronic properties of rhodium clusters
  52. Structure and dynamics of alkali-metal clusters and fission of highly charged clusters
  53. Structure function and fractal dimension of diffusion-limited colloidal aggregates
  54. Molecular dynamics study of neutral and multiply charged sodium clusters
  55. Irregular scattering of particles confined to ring-bounded cavities
  56. Nonlinear coupling between rotation and internal vibration in simple molecular systems
  57. Concentration dependence of structural and dynamical quantities in colloidal aggregation: Computer simulations
  58. Properties of Silicon Nanoparticles:  A Molecular Dynamics Study
  59. Fragmentation of Highly Charged Metallic Clusters
  60. Dynamics of Nanometer SiO2 Particles and their Coalescence Characteristics
  62. The vibrational line shape of diatomic adsorbates on metal clusters
  63. Molecular-dynamics study of cluster growth by cluster-cluster collisions
  64. High Temperature Molecular Dynamics Studies of Cluster Growth and Polymer Degradation
  65. Molecular dynamics study of the depolymerization reaction in simple polymers
  66. Correlated walk model of the melting transition in small clusters
  67. General discussion
  68. Phenomenological model of melting in Lennard-Jones clusters
  69. Model potential for beryllium clusters
  70. More on the melting of Lennard-Jones clusters
  71. Model potential for beryllium clusters
  72. More on the melting of Lennard-Jones clusters
  73. Development of a First-Principles Many-Body Potential for Beryllium
  74. New potentials for Si2+
  75. Erratum: Melting and freezing of Lennard-Jones clusters on a surface
  76. Computer Simulation of Clusters
  77. Melting and freezing of Lennard-Jones clusters on a surface
  78. Structure and Melting of Argon Clusters on a Substrate
  79. A Molecular Dynamics Study of Silicon Clusters
  80. Structural and Dynamical Properties of Clusters on A Substrate
  81. Molecular-dynamics simulation of silicon clusters
  82. Effect of three-body interactions on the early stages of atomic cluster growth
  83. Libron–phonon coupling effect on the infrared absorption spectra of molecules trapped in matrices
  84. Effects of three-body interactions on the structure of clusters
  85. Effects of three-body interactions on the structure of clusters
  86. The libron–phonon coupling and the IR absorption spectra of diatomic molecules in a simple liquid
  87. Electronic structure and vibrational analysis of the alkali peroxides K2O2 and Rb2O2
  88. A correlated walk model for thermally stimulated depolarization currents in α-keratin
  89. Study of the correlated walks with reflecting walls
  90. Helix–coil transition of polypeptides on the basis of correlated walks
  91. LCAO–MO–SCF calculation of the metal–oxygen bonding in the M2O2 series: M = Li, Na, and K
  92. Study of a Lorentz-gas based on correlated walks
  93. The helix-coil transition based on correlated walks
  94. Theory of atomic diffusion in cubic crystals with impurities based on the correlated-walks theory
  95. A b i n i t i o molecular orbital study of the catalytic exchange reaction between hydro...
  96. Non-additive interactions in liquid helium solvent effects
  97. Two examples of electronic spectrum fluctuations in microparticles
  98. Theoretical study on a reaction pathway of Ziegler–Natta-type catalysis
  99. Role of three-body interactions in trimer binding
  100. Studies on the problem of small metallic particles. I. — Spectrum fluctuations in a two-dimensional model and the associated specific heat
  102. Dependence of the specific heat on the spectrum fluctuations
  103. IR absorption spectrum of molecules trapped in matrices. I. The libron-phonon coupling in 1D
  104. Solvent effects of liquid helium on He2
  105. An application of Green's functions to the study of the vibration-translation coupling of trapped oscillators in a linear chain
  106. Calculation of the Magnetic Moment of Atomic Oxygen
  107. Calculation of the Magnetic Moment of Atomic Fluorine
  108. Estudio morfologico y fisiologico de una nueva especie de Prototheca: Prototheca Ciferrii n.sp., aislada de epidermis de papa