Computer Simulation of Liquids

Cites (1,395)

Items 401–600 of 1,390

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4. MCCCS Towhee: a tool for Monte Carlo molecular simulation
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7. Hyper-parallel tempering Monte Carlo: Application to the Lennard-Jones fluid and the restricted primitive model
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10. Two-Dimensional Melting: From Liquid-Hexatic Coexistence to Continuous Transitions
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11. On the role of hydrodynamic interactions in block copolymer microphase separation
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12. Symplectic quaternion scheme for biophysical molecular dynamics
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13. Interplay between Structure and Size in a Critical Crystal Nucleus
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15. Dynamical Approach to Temperature
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16. Simplifying the representation of complex free-energy landscapes using sketch-map
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17. The melting lines of model systems calculated from coexistence simulations
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18. Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory
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22. How fast does water flow in carbon nanotubes?
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23. Mesoscopic models of biological membranes
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24. Classical Statistical Mechanics of Constraints: A Theorem and Application to Polymers
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25. The free energy of a macroscopic system
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26. Computer simulation of liquid crystals
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27. New approach to spin-glass simulations
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28. Thermodynamics and quantum corrections from molecular dynamics for liquid water
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29. The Science of Crystallization
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30. Statistical Error Due to Finite Time Averaging in Computer Experiments
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31. Lattice Boltzmann Simulations of Soft Matter Systems
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32. A rigorous theory of finite-size scaling at first-order phase transitions
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33. A biased Monte Carlo scheme for zeolite structure solution
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34. Phase Transitions of the Classical Hard-Ellipse System
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35. Monte Carlo Estimation of the Free Energy by Multistage Sampling
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36. Slip behavior in liquid films on surfaces of patterned wettability: Comparison between continuum and molecular dynamics simulations
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37. Pairwise additive effective potentials for nitrogen
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38. Dynamic properties of the Monte Carlo method in statistical mechanics
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39. Elaborating transition interface sampling methods
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40. Statistical mechanics
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41. Beware of density dependent pair potentials
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42. Summation of Coulomb fields in computer-simulated disordered systems
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43. Simulation of Diatomic Homonuclear Liquids
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45. An alternative approach to dissipative particle dynamics
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46. Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator
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47. A concerted rotation algorithm for atomistic Monte Carlo simulation of polymer melts and glasses
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48. The Statistical Mechanics of the Electrical Double Layer
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49. Calculation of free energy through successive umbrella sampling
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50. Nonequilibrium Molecular Dynamics
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51. Fluctuations and Irreversibility: An Experimental Demonstration of a Second-Law-Like Theorem Using a Colloidal Particle Held in an Optical Trap
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52. Potential functions and conformations in cycloalkanes
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53. On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy
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54. Influence of wetting properties on hydrodynamic boundary conditions at a fluid/solid interface
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55. Freezing of a Lennard-Jones Fluid: From Nucleation to Spinodal Regime
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56. Surface-hopping modeling of photoinduced relaxation dynamics on coupled potential-energy surfaces
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57. An improved OPLS–AA force field for carbohydrates
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58. GolP: An atomistic force‐field to describe the interaction of proteins with Au(111) surfaces in water
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59. Effect of constraints on the dynamics of macromolecules
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60. Numerical Experiments on the Stochastic Behavior of a Lennard-Jones Gas System
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61. Millisecond-scale molecular dynamics simulations on Anton
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62. Determination of reaction coordinates via locally scaled diffusion map
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63. Variable Connectivity Method for the Atomistic Monte Carlo Simulation of Polydisperse Polymer Melts
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64. Hard-disk equation of state: First-order liquid-hexatic transition in two dimensions with three simulation methods
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65. Monte Carlo Calculation of Quantum Systems. II. Higher Order Correction
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66. Molecular dynamics algorithms for path integrals at constant pressure
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67. A generalized guided Monte Carlo algorithm
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68. Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins
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69. End-Bridging Monte Carlo: A Fast Algorithm for Atomistic Simulation of Condensed Phases of Long Polymer Chains
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70. Understanding shape entropy through local dense packing
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71. Improved long-period generators based on linear recurrences modulo 2
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72. Accelerated Stokesian dynamics: Brownian motion
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73. Monte Carlo simulation of multicomponent equilibria in a semigrand canonical ensemble
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74. Beware of density dependent pair potentials
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75. ?Thought-experiments? by molecular dynamics
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76. A Novel Monte Carlo Scheme for the Rapid Equilibration of Atomistic Model Polymer Systems of Precisely Defined Molecular Architecture
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77. Interaction potentials for soft and hard ellipsoids
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78. Electrostatics calculations: latest methodological advances
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79. Leapfrog Rotational Algorithms
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80. Multiscale modeling of blood flow: from single cells to blood rheology
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81. Shell model simulations by adiabatic dynamics
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82. Simulation Studies of Protein-Induced Bilayer Deformations, and Lipid-Induced Protein Tilting, on a Mesoscopic Model for Lipid Bilayers with Embedded Proteins
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83. Mixed Atomistic and Coarse-Grained Molecular Dynamics: Simulation of a Membrane-Bound Ion Channel
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84. Dissipative Particle Dynamics (DPD): An Overview and Recent Developments
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85. A biased Monte Carlo scheme for zeolite structure solution
    Marco Falcioni, Michael W. Deem · 1999
86. Symplectic splitting methods for rigid body molecular dynamics
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87. GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)
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88. Ewald sum of the Rotne–Prager tensor
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89. Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations
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90. Shear Thickening and Turbulence in Simple Fluids
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91. Transport properties of molten alkali halides
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92. Theory of block copolymer interfaces in the strong segregation limit
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93. Slip length of water on graphene: Limitations of non-equilibrium molecular dynamics simulations
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94. Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions
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95. Ground state of the electron gas by a stochastic method
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96. Monte Carlo Calculations of the Radial Distribution Functions for a Proton?Electron Plasma
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97. An Introduction to Density Functional Theory
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98. Monte Carlo Calculations for Hard Disks in the Isothermal-Isobaric Ensemble
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99. Representability problems for coarse-grained water potentials
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100. Symplectic Numerical Integrators in Constrained Hamiltonian Systems
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101. Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas
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102. Convenient and accurate discretized path integral methods for equilibrium quantum mechanical calculations
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103. Biased Sampling of Nonequilibrium Trajectories: Can Fast Switching Simulations Outperform Conventional Free Energy Calculation Methods?
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104. Lipid packing drives the segregation of transmembrane helices into disordered lipid domains in model membranes
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105. Stochastic rotation dynamics. I. Formalism, Galilean invariance, and Green-Kubo relations
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106. The Langevin Equation
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107. The computer simulation of polar liquids
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108. Reptation Quantum Monte Carlo: A Method for Unbiased Ground-State Averages and Imaginary-Time Correlations
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109. The event scheduling problem in molecular dynamic simulation
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110. Determining the Gaussian Curvature Modulus of Lipid Membranes in Simulations
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111. Rational construction of stochastic numerical methods for molecular sampling
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112. Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth
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113. Random Number Generation and Monte Carlo Methods
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114. Surface structure and surface tension: Perturbation theory and Monte Carlo calculation
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115. Lattice Boltzmann simulations of liquid crystal hydrodynamics
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116. Poiseuille flow to measure the viscosity of particle model fluids
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117. Structure and solvation forces in confined films: Linear and branched alkanes
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118. Accounting for polarization in molecular simulation
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119. DETERMINATION OF PHASE DIAGRAMS VIA COMPUTER SIMULATION: METHODOLOGY AND APPLICATIONS TO WATER, ELECTROLYTES AND PROTEINS.
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120. Spherical Interface. II. Molecular Theory
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121. Stationary nonequilibrium states by molecular dynamics. Fourier's law
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122. Forward flux sampling-type schemes for simulating rare events: Efficiency analysis
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123. Effective Hamiltonian for liquid-vapor interfaces
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124. Extension and generalization of the Gay-Berne potential
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125. Transport coefficients of a mesoscopic fluid dynamics model
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126. Monte Carlo investigations of a Gay—Berne liquid crystal
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127. Hydrodynamic interaction between two spheres
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128. Discovering Mountain Passes via Torchlight: Methods for the Definition of Reaction Coordinates and Pathways in Complex Macromolecular Reactions
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129. New method for searching for neighbors in molecular dynamics computations
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130. Robust and efficient configurational molecular sampling via Langevin dynamics
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131. Electrostatic energy in ionic crystals
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132. Monte Carlo study of a phase-separating liquid mixture by umbrella sampling
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133. Intrinsic Profiles beyond the Capillary Wave Theory: A Monte Carlo Study
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134. Selection of temperature intervals for parallel-tempering simulations
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135. Free Energy Surfaces from Single-Molecule Force Spectroscopy
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136. An efficient ring polymer contraction scheme for imaginary time path integral simulations
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137. Derivation of Class II Force Fields. 4. van der Waals Parameters of Alkali Metal Cations and Halide Anions
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138. Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry
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139. Complete mapping of the anisotropic free energy of the crystal-melt interface in Al
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140. Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities
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141. Overview of the lattice Boltzmann method for nano- and microscale fluid dynamics in materials science and engineering
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142. On the calculation by molecular dynamics of the shear viscosity of a simple fluid
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143. Adsorption mechanism of single amino acid and surfactant molecules to Au {111} surfaces in aqueous solution: design rules for metal-binding molecules
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144. Image approximation to the reaction field
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145. Generic coarse-grained model for protein folding and aggregation
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146. Further Results on Monte Carlo Equations of State
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147. Fast algorithm to calculate density of states
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148. Capillary waves at the liquid-vapor interface and the surface tension of water
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149. Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water
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150. Molecular Origin and Dynamic Behavior of Slip in Sheared Polymer Films
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151. Multi-Particle Collision Dynamics: A Particle-Based Mesoscale Simulation Approach to the Hydrodynamics of Complex Fluids
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152. Staging: A sampling technique for the Monte Carlo evaluation of path integrals
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153. Monte Carlo study of freezing of polydisperse hard spheres
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154. D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations
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155. Integration schemes for dissipative particle dynamics simulations: From softly interacting systems towards hybrid models
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156. Test of the Monte Carlo Method: Fast Simulation of a Small Ising Lattice
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157. Die Berechnung elektrostatischer Potentiale und der Energie von Dipol- und Quadrupolgittern
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158. Self-consistent dissipative particle dynamics algorithm
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159. How would you integrate the equations of motion in dissipative particle dynamics simulations?
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160. The electronic structure of atoms and molecules : a survey of rigorous quantum mechanical results
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161. The isothermal/isobaric molecular dynamics ensemble
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162. Molecular Dynamics and Transition State Theory: The Simulation of Infrequent Events
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163. Time-Correlation Functions, Memory Functions, and Molecular Dynamics
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164. Hamiltonian Adaptive Resolution Simulation for Molecular Liquids
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165. Computer simulation of the dynamics of induced polarization fluctuations in water
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166. Fluctuating lattice Boltzmann
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167. On the classical statistical mechanics of non-Hamiltonian systems
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170. Solid-binding peptides: smart tools for nanobiotechnology
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171. Monte Carlo Simulation of a First-Order Transition for Protein Folding
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172. A Novel Monte Carlo Algorithm for Simulating Strongly Associating Fluids: Applications to Water, Hydrogen Fluoride, and Acetic Acid
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173. Appropriate methods to combine forward and reverse free-energy perturbation averages
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174. Special geometrical constraints in the molecular dynamics of chain molecules
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175. Statistical Convergence of Equilibrium Properties in Simulations of Molecular Solutes Embedded in Lipid Bilayers
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177. A comparison of methods for melting point calculation using molecular dynamics simulations
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178. Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications
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179. Statistical thermodynamics of convex molecule fluids
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180. Polarizable force fields for molecular dynamics simulations of biomolecules
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181. An Ewald summation method for planar surfaces and interfaces
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