Computer Simulation of Liquids

Cites (1,395)

Items 601–800 of 1,390

1. Computing beyond Moore's Law
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3. Potentials and Algorithms for Incorporating Polarizability in Computer Simulations
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4. On the force bias Monte Carlo simulation of water: methodology, optimization and comparison with molecular dynamics
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5. Explicit reversible integrators for extended systems dynamics
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6. Application of Ewald summations to long-range dispersion forces
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7. A new Monte Carlo method for calculating surface tension
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8. Algorithms for constrained molecular dynamics
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9. Microscopic expressions for the thermodynamic temperature
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10. Long Range Corrections in Inhomogeneous Simulations
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11. Molecular-dynamics simulations of methane hydrate dissociation
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12. Beyond the Van Der Waals loop: What can be learned from simulating Lennard-Jones fluids inside the region of phase coexistence
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13. Thermostating highly confined fluids
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14. First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
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15. Lipidbook: A Public Repository for Force-Field Parameters Used in Membrane Simulations
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16. Contact Angles of Lennard-Jones Liquids and Droplets on Planar Surfaces
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17. Isothermal-isobaric molecular dynamics
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18. Curvature dependence of surface free energy of liquid drops and bubbles: A simulation study
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19. Computational physics
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20. Symplectic integrators for large scale molecular dynamics simulations: A comparison of several explicit methods
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21. Coarse-graining entropy, forces, and structures
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22. Surface tension of the three-dimensional Lennard-Jones fluid from histogram-reweighting Monte Carlo simulations
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23. Forward flux sampling-type schemes for simulating rare events: Efficiency analysis
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24. Coarse-grained molecular models of water: a review
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25. Effects of elongation on the phase behavior of the Gay-Berne fluid
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26. Intermolecular structure and dynamics in an ionic liquid: A Car–Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride
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27. How would you integrate the equations of motion in dissipative particle dynamics simulations?
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28. Biomolecular Recognition Principles for Bionanocombinatorics: An Integrated Approach To Elucidate Enthalpic and Entropic Factors
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29. Pair potentials in disordered many-particle systems: A study for liquid gallium
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30. Accelerated convergence of crystal-lattice potential sums
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31. Argon pair potential at basis set and excitation limits
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32. Influence of polydispersity on the phase behavior of colloidal liquid crystals: A Monte Carlo simulation study
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33. Langevin dynamics in constant pressure extended systems
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34. Identification of structure in condensed matter with the topological cluster classification
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35. Rational Construction of Stochastic Numerical Methods for Molecular Sampling
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36. Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions
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37. Phase Behavior and Induced Interdigitation in Bilayers Studied with Dissipative Particle Dynamics
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38. Molecular dynamics of the A+BC reaction in rare gas solution
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39. Numerical fourier transforms in one, two, and three dimensions for liquid state calculations
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40. Systematic coarse-graining of molecular models by the Newton inversion method
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41. Non-destructive molecular-dynamics simulation of the chemical potential of a fluid
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42. Progress in computer simulations of liquid crystals
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43. Evidence for an Orientationally Ordered Two-Dimensional Fluid Phase from Molecular-Dynamics Calculations
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44. A generalized Gay-Berne intermolecular potential for biaxial particles
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45. Studies in Molecular Dynamics. IV. The Pressure, Collision Rate, and Their Number Dependence for Hard Disks
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46. Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
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47. A Gay–Berne potential for dissimilar biaxial particles
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48. Theory of Two-Dimensional Melting.
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49. The anisotropic hard-sphere crystal-melt interfacial free energy from fluctuations
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50. Phase-space overlap measures. I. Fail-safe bias detection in free energies calculated by molecular simulation
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51. A grand canonical Monte Carlo study of Lennard-Jones mixtures in slit shaped pores
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52. Prewetting at a fluid-solid interface via Monte Carlo simulation
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53. Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients
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54. Tests of effective pair potentials for water: Predicted ice structures
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55. Generalized Langevin theory for many-body problems in chemical dynamics: General formulation and the equivalent harmonic chain representation
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56. A systematic derivation of exact generalized Brownian motion theory
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57. Splitting for Dissipative Particle Dynamics
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58. Simulation of claylike colloids
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59. Molecular dynamics study of the curvature correction to the surface tension
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60. Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications
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61. Extensional motions of spatially periodic lattices
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62. Structural Phase Transformations via First-Principles Simulation
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63. Path‐Integral Centroid Methods in Quantum Statistical Mechanics and Dynamics
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64. New Approaches to Empirical Force Fields
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65. Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations
    Zoltán Mester, Athanassios Z. Panagiotopoulos · 2015 · The Journal of Chemical Physics
66. Effect of the attractive interactions on the phase behavior of the Gay–Berne liquid crystal model
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67. Static and dynamic properties of the interface between a polymer brush and a melt of identical chains
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68. Slip flow in graphene nanochannels
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69. A Monte Carlo study of an electrical double layer
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70. Configurational temperature: Verification of Monte Carlo simulations
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71. Prediction of binary intermolecular potential parameters for use in modelling fluid mixtures
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72. Nucleation and cavitation of spherical, cylindrical, and slablike droplets and bubbles in small systems
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73. Identifying clusters in computer experiments on systems of particles
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74. Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling
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75. Preferential sampling near solutes in monte carlo calculations on dilute solutions
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76. The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials
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77. Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory
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78. Molecular Theory of Surface Tension
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79. The anisotropic free energy of the Lennard-Jones crystal-melt interface
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80. Molecular dynamics simulation using hard particles
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81. Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions
    Rolf E. Isele-Holder, A Wayne Mitchell, Ahmed E. Ismail · 2012
82. A self-learning algorithm for biased molecular dynamics
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83. Phase diagram and universality of the Lennard-Jones gas-liquid system
    Hiroshi Watanabe, Nobuyasu Ito, Chin‐Kun Hu · 2012 · The Journal of Chemical Physics
84. Ewald summation of electrostatic multipole interactions up to the quadrupolar level
    Andrés Aguado, Paul Anthony Madden · 2003 · The Journal of Chemical Physics
85. Including many-body effects in models for ionic liquids
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86. Determining Biomembrane Bending Rigidities from Simulations of Modest Size
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87. A Guide to Monte Carlo for Statistical Mechanics: 1. Highways
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88. Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?
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89. Direct Computation of Dynamical Response by Molecular Dynamics: The Mobility of a Charged Lennard-Jones Particle
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90. Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics
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91. A novel method for measuring the bending rigidity of model lipid membranes by simulating tethers
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92. Introduction to the diffusion Monte Carlo method
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93. Oscillatory surface tension due to finite-size effects
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94. Progress and Outlook in Monte Carlo Simulations
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95. Transition state theory: Variational formulation, dynamical corrections, and error estimates
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96. A simple, direct derivation and proof of the validity of the SLLOD equations of motion for generalized homogeneous flows
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97. Coexistence diagrams of mixtures by molecular simulation
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98. The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamics
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99. Towards better integrators for dissipative particle dynamics simulations
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100. Near-neighbor calculations using a modified cell-linked list method
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101. A Quantitative Coarse-Grain Model for Lipid Bilayers
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102. Biomolecular simulations : methods and protocols
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103. A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism
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104. Alternative schemes for the inclusion of a reaction-field correction into molecular dynamics simulations: Influence on the simulated energetic, structural, and dielectric properties of liquid water
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105. Stochastic rotation dynamics. II. Transport coefficients, numerics, and long-time tails
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106. Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals.
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107. A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals
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108. Remarks on ‘‘Constant-temperature molecular dynamics with momentum conservation’’
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109. Optimized Monte Carlo Data Analysis
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110. On the Quantum Correction for Thermodynamic Equilibrium
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111. Multilevel summation of electrostatic potentials using graphics processing units
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112. Fluid Phase Equilibria
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113. Path-Integral Calculation of the Two-Particle Slater Sum for He4
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114. A perspective on the interfacial properties of nanoscopic liquid drops
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115. Surface structure of a liquid film
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116. Exchange Often and Properly in Replica Exchange Molecular Dynamics
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117. Molecular dynamics of the rough sphere fluid. I. Rotational relaxation
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118. Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods
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119. Variational optimization of effective atom centered potentials for molecular properties
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120. Statistical Mechanics of Irreversibility
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121. Ewald summation of electrostatic interactions in molecular dynamics of a three-dimensional system with periodicity in two directions
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122. Investigating the Specificity of Peptide Adsorption on Gold Using Molecular Dynamics Simulations
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123. Multiple grid methods for classical molecular dynamics
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124. Computer Simulation in Materials Science
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125. Molecular dynamics calculation of elastic constants in Gay–Berne nematic liquid crystals
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126. Computer simulation of ionic systems: The distorting effects of the boundary conditions
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127. The influence of boundary conditions used in machine simulations on the structure of polar systems
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128. The frequency dependent shear viscosity of methane
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129. Symplectic algorithm for constant-pressure molecular dynamics using a Nosé–Poincaré thermostat
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130. Toward a robust and general molecular simulation method for computing solid-liquid coexistence
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131. The chemical potential from computer simulation
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132. Structure and diffusion in mixtures of rare-gas liquids
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133. Molecular Dynamics Simulations with Interaction Potentials Including Polarization Development of a Noniterative Method and Application to Water
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134. Generalized Langevin equation approach for atom/solid–surface scattering: Numerical techniques for Gaussian generalized Langevin dynamics
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135. Molecular dynamics study of the dynamical properties of an assembly of infinitely thin hard rods
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136. A parallel version of the fast multipole method
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137. Combined Multiple Recursive Random Number Generators
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138. Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†
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139. On the calculation of the frequency-dependent dielectric constant in computer simulations
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140. Computer simulation of muonium in water
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141. Two-Dimensional Melting Far from Equilibrium in a Granular Monolayer
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142. Higher order multipole three-body van der Waals interactions and stability of rare gas solids
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143. Efficient Sampling of Atomic Configurational Spaces
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144. THE NUMERICAL INTEGRATION OF ORDINARY DIFFERENTIAL EQUATIONS OF VARIOUS ORDERS
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145. On the calculation of the dielectric constant using the Ewald-Kornfeld tensor
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146. A refined ring polymer contraction scheme for systems with electrostatic interactions
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147. Full configuration interaction perspective on the homogeneous electron gas
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148. Molecular dynamics simulation of polymer chains with excluded volume
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149. Molecular simulation of the phase behavior of noble gases using accurate two-body and three-body intermolecular potentials
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150. Phase separation under shear in two-dimensional binary fluids
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151. Wang-Landau algorithm: A theoretical analysis of the saturation of the error
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152. Local Simulation Algorithms for Coulomb Interactions
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153. On the Green-Kubo relationship for the liquid-solid friction coefficient
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154. Prediction of fluid velocity slip at solid surfaces
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155. Constrained dynamics of flexible molecules
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156. Statistical mechanics of the liquid surface
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157. The calculation of thermal conductivities by perturbed molecular dynamics simulation
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158. Pressure tensor of a spherical interface
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159. Molecular dynamics with a variable number of molecules
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160. Improved neighbor list algorithm in molecular simulations using cell decomposition and data sorting method
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161. A novel method for measuring the bending rigidity of model lipid membranes by simulating tethers
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162. The structure of the diatomic molecular solids
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163. Computational prediction of organic crystal structures and polymorphism
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164. Introduction of Andersen’s demon in the molecular dynamics of systems with constraints
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165. Potential Energy Functions for Graphite
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166. Reaction Rate Calculation by Parallel Path Swapping
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167. Calculation of surface tension via area sampling
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168. Interpolation and Approximation with Splines and Fractals
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169. Calculation of the entropy of liquid chlorine and bromine by computer simulation
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170. Monitoring energy drift with shadow Hamiltonians
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171. Simulation and Monte Carlo Methods
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172. “Intrinsic” profiles and capillary waves at homopolymer interfaces: A Monte Carlo study
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173. On the structure of liquid benzene
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174. Interpretation of fluctuation spectra in lipid bilayer simulations.
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175. Self-Diffusion in the Two-Dimensional, Classical Electron Gas
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176. Thermodynamic and transport properties of simple fluids using lattice sums: bulk phases and liquid-vapour interface
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177. Mesoscale modeling of the water liquid-vapor interface: A surface tension calculation
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178. TestU01: A C Library for Empirical Testing of Random Number Generators
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179. Including many-body effects in models for ionic liquids
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180. Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles
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181. Wetting and drying transitions at a fluid-wall interface: Density-functional theory versus computer simulation
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183. Statistical Thermodynamics
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184. Isotropic periodic sum: a method for the calculation of long-range interactions.
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185. Thermodynamic and dielectric properties of polar lattices
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186. Brownian dynamics study of a polymer chain of linked rigid bodies
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187. Time-Dependent Density Functional Theory
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188. Fast recovery of free energy landscapes via diffusion-map-directed molecular dynamics
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189. Tension and Stiffness of the Hard Sphere Crystal-Fluid Interface
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