Computer Simulation of Liquids

Cited by (1,031)

Items 201–300 of 1,031

1. Role of thermal boundary resistance on the heat flow in carbon-nanotube composites
   Sergei V. Shenogin, Liping Xue, Rahmi Ozisik, Pawel Keblinski, David G. Cahill · 2004 · Journal of Applied Physics
2. Advances in theory and their application within the field of zeolite chemistry
   Véronique Van Speybroeck, Karen Hemelsoet, Lennart Joos, Michel Waroquier, Robert G. Bell, C. Richard A. Catlow · 2015 · Chemical Society Reviews
3. Review and extension of normal force models for the Discrete Element Method
   Harald Kruggel‐Emden, Erdem Simsek, Stefan Rickelt, S. Wirtz, Viktor Scherer · 2006 · Powder Technology
4. Computer simulations of liquid/vapor interface in Lennard-Jones fluids: Some questions and answers
   Andrij Trokhymchuk, José Alejandre · 1999 · The Journal of Chemical Physics
5. Star Polymers Viewed as Ultrasoft Colloidal Particles
   Christos N. Likos, Hartmut Löwen, M. Watzlawek, Basil Abbas, O. Jucknischke, Jürgen Allgaier, Dieter Richter · 1998 · Physical Review Letters
6. Molecular dynamics simulation of a polymer melt with a nanoscopic particle
   Starr, Francis W., Schrøder, Thomas B., Glotzer, Sharon C. · 2002 · Macromolecules
7. Quantum Monte Carlo Approaches for Correlated Systems
   Becca, Federico, Sorella, Sandro · 2017
8. Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
   Katarzyna B. Koziara, Martin Stroet, Alpeshkumar K. Malde, Alan Edward Mark · 2014 · Journal of Computer-Aided Molecular Design
9. Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys
   Fredric Granberg, K. Nordlund, Mohammad W. Ullah, Ke Jin, Chenyang Lu, Hongbin Bei, L.M. Wang, Flyura Djurabekova, William J. Weber, Yanwen Zhang · 2016 · Physical Review Letters
10. A polarizable model for water using distributed charge sites
    Michiel Sprik, Michael Lawrence Klein · 1988 · The Journal of Chemical Physics
11. Water Structure from Scattering Experiments and Simulation
    Teresa L. Head-Gordon, Greg L. Hura · 2002 · Chemical Reviews
12. Computer simulations of vapor–liquid phase equilibria of n -alkanes
    Berend Smit, Sami Karaborni, Joern Ilja Siepmann · 1995 · The Journal of Chemical Physics
13. New Pore-scale Considerations for Shale Gas in Place Calculations
    Ray J. Ambrose, Robert C. Hartman, Mery Diaz-Campos, I. Yücel Akkutlu, Carl Sondergeld · 2010
14. Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation
    Jérôme Delhommelle, Philippe Millié · 2001 · Molecular Physics
15. Pressure is not a state function for generic active fluids
    Alexandre P. Solon, Yaouen Fily, Aparna Baskaran, Michael E. Cates, Yariv Kafri, Mehran Kardar A, Julien Tailleur · 2015 · Nature Physics
16. The stress–strain behavior of polymer–nanotube composites from molecular dynamics simulation
    S. J. V. Frankland · 2003 · Composites Science and Technology
17. Effect of liquid layering at the liquid–solid interface on thermal transport
    L Xue, Pawel Keblinski, Simon Robert Phillpot, Soo-Chang Choi, Jeffrey A. Eastman · 2004 · International Journal of Heat and Mass Transfer
18. Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions
    Abdulnour Y. Toukmaji, Celeste Sagui, John Board, Tom Darden · 2000 · The Journal of Chemical Physics
19. Computational Biochemistry and Biophysics
    2001 · CRC Press eBooks
20. Neutron and x-ray diffraction studies of liquids and glasses
    Henry E. Fischer, A C Barnes, Philip S. Salmon · 2005 · Reports on Progress in Physics
21. Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and Their Mixtures in Silicalite
    Thijs J. H. Vlugt, Rajamani Krishna, Berend Smit · 1999 · The Journal of Physical Chemistry B
22. Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution
    Matej Praprotnik, Luigi Delle Site, Kurt Kremer · 2007 · Annual Review of Physical Chemistry
23. Introduction to liquid crystals
    Denis Andrienko · 2018 · Journal of Molecular Liquids
24. Heat transport in low-dimensional systems
    Abhishek Dhar · 2013
25. F<scp>ROM</scp>F<scp>OLDING</scp>T<scp>HEORIES TO</scp>F<scp>OLDING</scp>P<scp>ROTEINS</scp>: A Review and Assessment of Simulation Studies of Protein Folding and Unfolding
    Shea, Joan-Emma, Brooks III, Charles L · 2001 · Annual Review of Physical Chemistry
26. Effect of aggregation and interfacial thermal resistance on thermal conductivity of nanocomposites and colloidal nanofluids
    William Evans, Ravi Prasher, Jacob Fish, Paul Meakin, Patrick E. Phelan, Pawel Keblinski · 2008 · International Journal of Heat and Mass Transfer
27. The role of local structure in dynamical arrest
    C. Patrick Royall, Stephen R. Williams · 2014 · Physics Reports
28. Real-space mesh techniques in density-functional theory
    Thomas L. Beck · 2000 · Reviews of Modern Physics
29. Chromatin and lamin A determine two different mechanical response regimes of the cell nucleus
    Andrew D. Stephens, Edward J. Banigan, Stephen A. Adam, Robert D. Goldman, John F. Marko · 2017 · Molecular Biology of the Cell
30. Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes
    John M. Stubbs, Jeffrey J. Potoff, Joern Ilja Siepmann · 2004 · The Journal of Physical Chemistry B
31. Hydrodynamic interactions and Brownian forces in colloidal suspensions: Coarse-graining over time and length scales
    Johan Tiemen Padding, Ard A. Louis · 2006 · Physical Review E
32. CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations
    Sandeep Patel, C. L. Brooks · 2004 · Journal of Computational Chemistry
33. Simulating the critical behaviour of complex fluids
    Joern Ilja Siepmann, Sami Karaborni, Berend Smit · 1993 · Nature
34. Nanomechanical resonators and their applications in biological/chemical detection: Nanomechanics principles
    Kilho Eom, Harold S. Park, Dae Sung Yoon, Taeyun Kwon · 2011 · Physics Reports
35. What ice can teach us about water interactions: a critical comparison of the performance of different water models
    Carlos Vega, J. L. F. Abascal, M. M. Conde, Juan Luis Aragones · 2008 · Faraday Discussions
36. An overview of spatial microscopic and accelerated kinetic Monte Carlo methods
    Abhijit Chatterjee, Dionisios G. Vlachos · 2007 · Journal of Computer-Aided Materials Design
37. Interatomic potential for silicon defects and disordered phases
    João F. Justo, Martin Z. Bazant, Efthimios Kaxiras, Vasily V. Bulatov, Sidney Yip A · 1998 · Physical review. B, Condensed matter
38. Statistical Mechanics: Entropy, Order Parameters, and Complexity
    James P. Sethna · 2021
39. The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species
    Josefredo R. Pliego, José Manuel Riveros · 2001 · The Journal of Physical Chemistry A
40. CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
    Sandeep Patel, Alexander D. MacKerell, C. L. Brooks · 2004 · Journal of Computational Chemistry
41. Calculation of stress in atomistic simulation
    Jonathan A. Zimmerman, E WEBBIII, J.J. Hoyt, Reese E. Jones, Patrick A. Klein, Doug J. Bammann · 2004 · Modelling and Simulation in Materials Science and Engineering
42. Soft spots and their structural signature in a metallic glass
    Jun Cai Ding, Sylvain Patinet, Michael L. Falk, Yongqiang Q. Cheng, Evan Ma · 2014 · Proceedings of the National Academy of Sciences
43. On the dynamics and structure of charge-stabilized suspensions
    Gerhard Nägele · 1996 · Physics Reports
44. Dynamics of highly supercooled liquids: Heterogeneity, rheology, and diffusion
    Ryōichi Yamamoto, Akira Ōnuki · 1998 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
45. Role of Brownian motion hydrodynamics on nanofluid thermal conductivity
    William Evans, Jacob Fish, Pawel Keblinski · 2006 · Applied Physics Letters
46. Solitary waves in the granular chain
    S SEN, J HONG, J BANG, Edgar Ávalos, R DONEY · 2008 · Physics Reports
47. Potential energy function and parameters for simulations of the molecular dynamics of proteins and nucleic acids in solution
    Michael Levitt, Miriam Hirshberg, Ruth Sharon, Valerie Daggett · 1995 · Computer Physics Communications
48. Accurate sampling using Langevin dynamics
    Giovanni Bussi, Michele Parrinello · 2007 · Physical Review E
49. Visualization of solvation structures in liquid mixtures
    Dan L. Bergman, Leif Laaksonen, Aatto Laaksonen · 1997 · Journal of Molecular Graphics and Modelling
50. Calculation of pull-in voltages for carbon-nanotube-based nanoelectromechanical switches
    Marc Dequesnes, Slava V. Rotkin, Narayana R. Aluru · 2002 · Nanotechnology
51. Molecular dynamics of fluid flow at solid surfaces
    Joel Koplik, Jayanth R. Banavar, Jorge F. Willemsen · 1989 · Physics of Fluids A Fluid Dynamics
52. Designing meaningful density functional theory calculations in materials science—a primer
    Ann Elisabet Mattsson, Peter A. Schultz, M. P. Desjarlais, Thomas R. Mattsson, Kevin Leung · 2004 · Modelling and Simulation in Materials Science and Engineering
53. Computer simulations of solvation dynamics in acetonitrile
    Mark Maroncelli · 1991 · The Journal of Chemical Physics
54. QM/MM Methods for Biological Systems
    Hans Martin Senn, Walter Thiel · 2006 · Springer eBooks
55. On the Calculation of Diffusion Coefficients in Confined Fluids and Interfaces with an Application to the Liquid−Vapor Interface of Water
    Pu Liu, Edward D. Harder, B. J. Berne · 2004 · The Journal of Physical Chemistry B
56. Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly
    Matej Praprotnik, Luigi Delle Site, Kurt Kremer · 2005 · The Journal of Chemical Physics
57. Worm algorithm and diagrammatic Monte Carlo: A new approach to continuous-space path integral Monte Carlo simulations
    Massimo Boninsegni, Nikolay V. Prokof'ev, Boris V. Svistunov · 2006 · Physical Review E
58. The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models
    William G. Noid, Pu Liu, Yanting Wang, Jhih‐Wei Chu, Gary S. Ayton, Sergei Izvekov, Hans C. Andersen, Gregory A. Voth · 2008 · The Journal of Chemical Physics
59. Modeling and simulation of pore‐scale multiphase fluid flow and reactive transport in fractured and porous media
    Paul Meakin, Alexandre M. Tartakovsky · 2009 · Reviews of Geophysics
60. Spectrin-Level Modeling of the Cytoskeleton and Optical Tweezers Stretching of the Erythrocyte
    Ju Li, Ming Dao, Chwee Teck Lim, S. Suresh · 2005 · Biophysical Journal
61. Electrostatic interactions in dissipative particle dynamics—simulation of polyelectrolytes and anionic surfactants
    R. de Groot · 2003 · The Journal of Chemical Physics
62. Melting, freezing, and coalescence of gold nanoclusters
    Laurent J. Lewis, Pablo Jensen B, Jean‐Louis Barrat · 1997 · Physical review. B, Condensed matter
63. On the inner workings of Monte Carlo codes
    David Dubbeldam, Ariana Torres‐Knoop, Krista S. Walton · 2013 · Molecular Simulation
64. Molecular Dynamics Simulations of the Interior of Aqueous Reverse Micelles
    James R. Faeder, Branka M. Ladanyi · 2000 · The Journal of Physical Chemistry B
65. M.DynaMix – a scalable portable parallel MD simulation package for arbitrary molecular mixtures
    Alexander P. Lyubartsev, Aatto Laaksonen · 2000 · Computer Physics Communications
66. A single-cell-based model of tumor growth in vitro : monolayers and spheroids
    Dirk Drasdo, Stefan Hoehme · 2005 · Physical Biology
67. Nonadiabatic processes in condensed matter: semi-classical theory and implementation
    Frank Webster, Peter J. Rossky, Richard A. Friesner · 1991 · Computer Physics Communications
68. Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
    Giovanni Bussi, T. Zykova-Timan, Michele Parrinello · 2009 · The Journal of Chemical Physics
69. Obtaining reaction coordinates by likelihood maximization
    Peters, Baron, Trout, Bernhardt L. · 2006 · The Journal of Chemical Physics
70. Principal Component Analysis and Long Time Protein Dynamics
    Mónica Balsera, Willy R. Wriggers, Yoshi Oono, Klaus J. Schulten · 1996 · The Journal of Physical Chemistry
71. Length-scale effects in the nucleation of extended dislocations in nanocrystalline Al by molecular-dynamics simulation
    Vesselin I. Yamakov, D. Wolf, J.M. Salazar, Simon Robert Phillpot, H. Gleiter · 2001 · Acta Materialia
72. Molecular scale contact line hydrodynamics of immiscible flows
    Tiezheng Qian, Xiaoping Wang, Ping Sheng · 2003 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
73. Static and dynamic properties of a viscous silica melt
    Jürgen Horbach, Walter Kob · 1999 · Physical review. B, Condensed matter
74. Theoretical and computational models of biological ion channels
    Benoı̂t Roux, Toby W. Allen, Simon Bernèche, Wonpil Im · 2004 · Quarterly Reviews of Biophysics
75. Tail Aggregation and Domain Diffusion in Ionic Liquids
    Yanting Wang, Gregory A. Voth · 2006 · The Journal of Physical Chemistry B
76. Molecular Dynamic Simulations of Ionic Liquids: A Reliable Description of Structure, Thermodynamics and Dynamics
    Thorsten Köddermann, Dietmar Paschek, Ralf Ludwig · 2007 · ChemPhysChem
77. Protein structure prediction using a combination of sequence homology and global energy minimization: II. Energy functions
    Michael J. Dudek, K. Ramnarayan, Jay W. Ponder · 1998 · Journal of Computational Chemistry
78. Two-dimensional SPH simulations of wedge water entries
    G. Oger, Mathieu Doring, Bertrand Alessandrini, Pierre Ferrant · 2005 · Journal of Computational Physics
79. Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
    Yirong Mo, Jiali Gao, Sigrid D. Peyerimhoff · 2000 · The Journal of Chemical Physics
80. Molecular-dynamics simulation of aqueous mixtures: Methanol, acetone, and ammonia
    Mauro Ferrario, Michael Haughney, Ian R. McDonald, Michael Lawrence Klein · 1990 · The Journal of Chemical Physics
81. An overview of current issues in the uptake of atmospheric trace gases by aerosols and clouds
    Kolb, C. E., Cox, R. A., Abbatt, J. P. D., Ammann, M., Davis, E. J., Donaldson, D. J., Garrett, B. C., George, C., Griffiths, P. T., Hanson, D. R. et al. · 2010 · Atmospheric Chemistry and Physics
82. What can x-ray scattering tell us about the radial distribution functions of water?
    Jon M. Sorenson, Greg L. Hura, Robert M. Glaeser, Teresa L. Head-Gordon · 2000 · The Journal of Chemical Physics
83. An introduction to computational nanomechanics and materials
    W. K. Liu, Eduard G. Karpov, S. Zhang, Harold S. Park · 2004 · Computer Methods in Applied Mechanics and Engineering
84. Mechanical properties of carbon nanotubes with vacancies and related defects
    Maria Sammalkorpi, Arkady V. Krasheninnikov, A. Kuronen, K. Nordlund, Kimmo K. Kaski · 2004 · Physical Review B
85. Lipid21: Complex Lipid Membrane Simulations with AMBER
    Callum J. Dickson, Ross C. Walker, Ian R. Gould · 2022 · Journal of Chemical Theory and Computation
86. Automatic Method for Identifying Reaction Coordinates in Complex Systems
    Ma, Ao, Dinner, Aaron R. · 2005 · The Journal of Physical Chemistry B
87. Water in porous carbons
    John K. Brennan, Teresa J. Bandosz, Kendall T. Thomson, Keith E. Gubbins · 2001 · Colloids and Surfaces A Physicochemical and Engineering Aspects
88. Understanding adsorption/desorption hysteresis for fluids in mesoporous materials using simple molecular models and classical density functional theory
    Peter A. Monson · 2012 · Microporous and Mesoporous Materials
89. A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums
    Steven W. Rick · 2004 · The Journal of Chemical Physics
90. Simulating rare events in equilibrium or nonequilibrium stochastic systems
    Rosalind J. Allen, Daan Frenkel, Pieter Rein ten Wolde · 2006 · The Journal of Chemical Physics
91. Exploring potential energy surfaces for chemical reactions: An overview of some practical methods
    H. Bernhard Schlegel · 2003 · Journal of Computational Chemistry
92. Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide
    Priya D. Vashishta, Rajiv K. Kalia, Aiichiro Nakano, José Pedro Rino · 2007 · Journal of Applied Physics
93. Solvation free energies of amino acid side chain analogs for common molecular mechanics water models
    Michael R. Shirts, Vijay S. Pande · 2005 · The Journal of Chemical Physics
94. Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials
    Guy J. Gloor, George Jackson, Felipe J. Blas, Enrique de Miguel · 2005 · The Journal of Chemical Physics
95. Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field
    Guillaume Lamoureux, Benoı̂t Roux · 2006 · The Journal of Physical Chemistry B
96. Computer simulation study of free energy barriers in crystal nucleation
    Jeroen S. van Duijneveldt, Daan Frenkel · 1992 · The Journal of Chemical Physics
97. Representing potential energy surfaces by high-dimensional neural network potentials
    Jörg Behler · 2014 · Journal of Physics Condensed Matter
98. Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives
    Jörg Baschnagel, Kurt Binder, Pemra Doruker, Andrei A. Gusev, Oliver Hahn, Kurt Kremer, Wayne L. Mattice, Florian Müller‐Plathe, Michael Murat, Wolfgang Paul et al. · 2000 · Advances in polymer science
99. Adsorption in Porous Materials at High Pressure: Theory and Experiment
    Alan L. Myers, Peter A. Monson · 2002 · Langmuir
100. Ion Permeation and Selectivity of OmpF Porin: A Theoretical Study Based on Molecular Dynamics, Brownian Dynamics, and Continuum Electrodiffusion Theory
     Wonpil Im, Benoı̂t Roux · 2002 · Journal of Molecular Biology