Computer Simulation of Liquids

Cites (1,395)

Items 1,001–1,200 of 1,390

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11. Atomic and molecular representations of molecular hydrodynamic variables
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12. On the use of the Ewald summation in computer simulation
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22. Simulating the effect of alcohol on the structure of a membrane
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25. On the density of volume states in the isobaric ensemble
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26. Periodic boundary condition induced breakdown of the equipartition principle and other kinetic effects of finite sample size in classical hard-sphere molecular dynamics simulation
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27. A new algorithm for dissipative particle dynamics
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28. Cyclic motion and inversion of surface flow direction in a dense polymer brush under shear
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33. The gas-liquid surface tension of argon: A reconciliation between experiment and simulation
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34. An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions
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35. Periodic boundary conditions for the simulation of uniaxial extensional flow of arbitrary duration
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37. Crystal-liquid interfacial free energy via thermodynamic integration
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38. Efficiency of linked cell algorithms
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43. Interfacial slip friction at a fluid-solid cylindrical boundary
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44. Adsorption of Homopolypeptides on Gold Investigated Using Atomistic Molecular Dynamics
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45. Reaction coordinates for the crystal nucleation of colloidal suspensions extracted from the reweighted path ensemble
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46. A general-purpose biasing scheme for Monte Carlo simulation of associating fluids
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47. Computer simulation studies of finite-size broadening of solid–liquid interfaces: from hard spheres to nickel
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48. Optimization of a Brownian-dynamics algorithm for semidilute polymer solutions
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49. Molecular Origins of Homogeneous Crystal Nucleation
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50. Three-body interactions in fluids from molecular simulation: Vapor–liquid phase coexistence of argon
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51. Numerical implementation of the exact dynamics of free rigid bodies
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52. Dynamical and Statistical Mechanical Characterization of Temperature Coupling Algorithms
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53. Configurational Temperature in Membrane Simulations Using Dissipative Particle Dynamics
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54. The nonsymmetric pressure tensor in polyatomic fluids
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55. Multiphase equilibria using the Gibbs ensemble Monte Carlo method
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56. First Principles Methods: A Perspective from Quantum Monte Carlo
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57. The bridge function of hard spheres by direct inversion of computer simulation data
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58. Description of the Fluctuating Colloid-Polymer Interface
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59. On the generalized equipartition theorem in molecular dynamics ensembles and the microcanonical thermodynamics of small systems
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60. Equilibrium fluctuation expressions for the wave-vector- and frequency-dependent shear viscosity
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61. The virial pressure in a fluid of hard polyatomic molecules
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62. Convergence acceleration in Monte Carlo computer simulation on water and aqueous solutions
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63. Logarithmic finite-size effects on interfacial free energies: Phenomenological theory and Monte Carlo studies
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64. On the spectrum of fluctuations of a liquid surface: From the molecular scale to the macroscopic scale
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65. Intermolecular interactions in halogens: Bromine and iodine
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66. A configurational bias Monte Carlo method for linear and cyclic peptides
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67. Molecular-dynamics study of the nematic-isotropic interface
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68. Algorithm improvements for molecular dynamics simulations
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69. Vector and parallel algorithms for the molecular dynamics simulation of macromolecules on shared‐memory computers
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70. Simultaneous computation of free energies and kinetics of rare events
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71. Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system
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72. Massively parallel implementation of a fast multipole method for distributed memory machines
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73. Extrapolated high-order propagators for path integral Monte Carlo simulations
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74. Monte Carlo calculation of the radial distribution function of quantum hard spheres at finite temperatures using path integrals with boundary conditions
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75. ERRORS IN MONTE CARLO SIMULATIONS USING SHIFT REGISTER RANDOM NUMBER GENERATORS
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76. Nested sampling for materials: The case of hard spheres
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80. Molecular Dynamics Techniques for Hard-Core Systems
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81. Wetting properties of molecularly rough surfaces
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82. Non-equilibrium molecular dynamics study of the rheological properties of diatomic liquids
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83. Crystal structure and lattice dynamics of chlorine The role of electrostatic and anisotropic atom-atom potentials
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84. Monte Carlo Methods for Estimating Interfacial Free Energies and Line Tensions
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85. The Distribution of Molecules in a Model Liquid
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86. The equivalence between volume averaging and method of planes definitions of the pressure tensor at a plane
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87. Nonlinear viscous flow in the Lennard-Jones fluid
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88. Calculation of interfacial properties using molecular simulation with the reaction field method: Results for different water models
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89. Eight physical systems of thermodynamics, statistical mechanics, and computer simulations
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92. On the sampling requirements for exponential-work free-energy calculations
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93. Study of an F center in molten KCl
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95. Intrinsic profiles and the structure of liquid surfaces
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97. Coulomb interactions via local dynamics: a molecular-dynamics algorithm
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98. Fast multipole methods for particle dynamics
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101. Random Number Generation
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102. Trajectory‐Based Rare Event Simulations
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103. A thermostat for molecular dynamics of complex fluids
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104. The Coupled Electron-Ion Monte Carlo Method
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105. Nonequilibrium Molecular Dynamics
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106. Electronically Coarse-Grained Model for Water
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107. Calculating the helical twisting power of dopants in a liquid crystal by computer simulation
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108. Role of nonadditive forces on the structure and properties of liquid water
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109. Electronic Effects in the IR Spectrum of Water under Confinement
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113. Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processors
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114. Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics?
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139. Multiple Time Step Methods and an Improved Potential Function for Molecular Dynamics Simulations of Molecular Liquids
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140. Small systems have non-Maxwellian momentum distributions in the microcanonical ensemble
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141. Efficient method for simulating quantum electron dynamics under the time-dependent Kohn-Sham equation
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142. A Parallel Algorithm for Nonequilibrium Molecular Dynamics Simulation of Shear Flow on Distributed Memory Machines
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143. Reversible measure-preserving integrators for non-Hamiltonian systems
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144. Fluctuation expressions for fast thermal transport processes: Vortex viscosity
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145. Configurations of macromolecular chains confined to strips or tubes
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146. Combining Dissipative Particle Dynamics and Monte Carlo Techniques
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147. The Exact Computation of the Free Rigid Body Motion and Its Use in Splitting Methods
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149. Simple exact test for well-known molecular dynamics algorithms
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150. Asymmetric bias in free-energy perturbation measurements using two Hamiltonian-based models
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152. Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques
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153. The canonical ensemble via symplectic integrators using Nosé and Nosé–Poincaré chains
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154. Rapid calculation of partition functions and free energies of fluids
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155. Methods to extract interfacial free energies of flat and curved interfaces from computer simulations
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156. Surface tension of spherical drops from surface of tension
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157. MDVRY: a polarizable classical molecular dynamics package for biomolecules
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158. Non-equilibrium molecular dynamics simulation and generalized hydrodynamics of transverse modes in molecular fluids
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159. A hard-disc system, an experimental model
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160. Configurational temperature and pressure molecular dynamics: review of current methodology and applications to the shear flow of a simple fluid
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161. A guiding potential method for evaluating the bending rigidity of tensionless lipid membranes from molecular simulation
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162. Subtleties in the calculation of the pressure and pressure tensor of anisotropic particles from volume-perturbation methods and the apparent asymmetry of the compressive and expansive contributions
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163. X-ray Scattering From Liquid Surfaces: Effect of Resolution
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164. Dynamics of solutes with hydrodynamic interactions: Comparison between Brownian dynamics and stochastic rotation dynamics simulations
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173. Some estimates of the surface tension of curved surfaces using density functional theory
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178. Shear flow at liquid–liquid interfaces
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179. A new method for the molecular dynamics simulation of hard core molecules
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180. Subtle Monte Carlo Updates in Dense Molecular Systems
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182. Improved Monte Carlo Scheme for Efficient Particle Transfer in Heterogeneous Systems in the Grand Canonical Ensemble: Application to Vapor–Liquid Nucleation
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