Computer Simulation of Liquids

Cited by (1,031)

Items 601–700 of 1,031

1. Rheology of giant micelles
   Michael E. Cates, Suzanne M. Fielding · 2006 · MIMS EPrints (University of Southampton)
2. Development of an Empirical Force Field for Silica. Application to the Quartz−Water Interface
   Pedro E. M. Lopes, Vladimir V. Murashov, Mouhsine Tazi, Eugene Demchuk, Alexander D. MacKerell · 2006 · The Journal of Physical Chemistry B
3. Simulation of flow through bead packs using the lattice Boltzmann method
   Robert S. Maier, D. M. Kroll, Y. E. Kutsovsky, H. TED DAVIS, Robert S. Bernard · 1998 · Physics of Fluids
4. Simulations of reactive transport and precipitation with smoothed particle hydrodynamics
   Alexandre M. Tartakovsky, Paul Meakin, Tim Scheibe, Rogene M. Eichler West · 2007 · Journal of Computational Physics
5. Understanding the corrosion inhibition of carbon steel and copper in sulphuric acid medium by amino acids using electrochemical techniques allied to molecular modelling methods
   Glaydson Leandro Farias Mendonça, Stefane N. Costa, V. N. Freire, Paulo N.S. Casciano, Adriana Nunes Correia, Pedro de Lima‐Neto · 2016 · Corrosion Science
6. Coarse molecular dynamics of a peptide fragment: Free energy, kinetics, and long-time dynamics computations
   Gerhard Hummer, Ioannis G. Kevrekidis · 2003 · The Journal of Chemical Physics
7. Constant temperature simulations using the Langevin equation with velocity Verlet integration
   Marta Paterlini, David M. Ferguson · 1998 · Chemical Physics
8. Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions
   Thijs J. H. Vlugt, Elena García‐Pérez, David Dubbeldam, Shuai Ban, Sofı́a Calero · 2008 · Journal of Chemical Theory and Computation
9. Transport Coefficients, Raman Spectroscopy, and Computer Simulation of Lithium Salt Solutions in an Ionic Liquid
   Marcelo J. Monteiro, Fernanda Ferraz Camilo, Leonardo J. A. Siqueira, Mauro C. C. Ribeiro, Roberto Manuel Torresi · 2008 · The Journal of Physical Chemistry B
10. Finite-size errors in continuum quantum Monte Carlo calculations
    N. D. Drummond, Richard J. Needs, A. Sorouri, W. M. C. Foulkes · 2008 · Physical Review B
11. Binomial distribution based τ-leap accelerated stochastic simulation
    Abhijit Chatterjee, Dionisios G. Vlachos, Markos A. Katsoulakis · 2004 · The Journal of Chemical Physics
12. Comparative study of radiation damage accumulation in Cu and Fe
    M.J. Caturla, Naoki Soneda, E. Alonso, Brian D. Wirth, T. Dı́az de la Rubia, J. Manuel Perlado · 2000 · Journal of Nuclear Materials
13. Hydrogen-Bond Kinetics in the Solvation Shell of a Polypeptide
    Huafeng Xu, B. J. Berne · 2001 · The Journal of Physical Chemistry B
14. Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L
    Alice Glättli, Xavier Daura, Wilfred F. Van Gunsteren A · 2002 · The Journal of Chemical Physics
15. The small shear rate response of electrorheological suspensions. I. Simulation in the point–dipole limit
    Daniel J. Klingenberg, Frank van Swol, Charles F. Zukoski · 1991 · The Journal of Chemical Physics
16. A study on tangential force laws applicable to the discrete element method (DEM) for materials with viscoelastic or plastic behavior
    Harald Kruggel‐Emden, S. Wirtz, Viktor Scherer · 2007 · Chemical Engineering Science
17. Simulated surface tensions of common water models
    Feng Chen, Paul E. Smith · 2007 · The Journal of Chemical Physics
18. Balancing gravimetric and volumetric hydrogen density in MOFs
    Alauddin Ahmed, Yiyang Liu, Justin J. Purewal, Ly D. Tran, Antek G. Wong‐Foy, Mike Veenstra, Adam J. Matzger, Donald J. Siegel · 2017 · Energy & Environmental Science
19. Structure of the alternative complex III in a supercomplex with cytochrome oxidase
    Chang Long Sun, Samir Benlekbir, Padmaja Venkatakrishnan, Yuhang Wang, Sangjin Hong, Jonathan P. Hosler, Emad Tajkhorshid, John L. Rubinstein, Robert B. Gennis · 2018 · Nature
20. Molecular Dynamics Study on Nanoparticle Diffusion in Polymer Melts: A Test of the Stokes−Einstein Law
    Jun Liu, Dapeng Cao, Liqun Zhang · 2008 · The Journal of Physical Chemistry C
21. A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems
    Brock A. Luty, Malcolm E. Davis, Ilario G. Tironi, Wilfred F. Van Gunsteren A · 1994 · Molecular Simulation
22. An optimized molecular potential for carbon dioxide
    Zhigang Zhang, Zhenhao Duan · 2005 · The Journal of Chemical Physics
23. Origin of particle clustering in a simulated polymer nanocomposite and its impact on rheology
    Francis W. Starr, Jack F. Douglas, Sharon C. Glotzer · 2003 · The Journal of Chemical Physics
24. Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution
    Nadia Rega, Maurizio Cossi, Vincenzo Barone · 1996 · The Journal of Chemical Physics
25. Modeling of interfacial modification effects on thermal conductivity of carbon nanotube composites
    Thomas C. Clancy, Thomas S. Gates · 2006 · Polymer
26. The membrane potential and its representation by a constant electric field in computer simulations.
    B. Roux · 2008 · Biophysical Journal
27. Use of Molecular Dynamics to Investigate Self-Healing Mechanisms in Asphalt Binders
    Amit Bhasin, Rammohan Bommavaram, Michael L. Greenfield, Dallas N. Little · 2010 · Journal of Materials in Civil Engineering
28. Glass transition of dense fluids of hard and compressible spheres
    Ludovic Berthier, Thomas A. Witten · 2009 · Physical Review E
29. Molecular Origin and Dynamic Behavior of Slip in Sheared Polymer Films
    Nikolai V. Priezjev, Sandra M. Troian · 2004 · Physical Review Letters
30. Lane formation in colloidal mixtures driven by an external field
    Joachim Dzubiella, G. P. Hoffmann, Hartmut Löwen · 2002 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
31. Molecular Simulation Study of Phospholipid Bilayers and Insights of the Interactions with Disaccharides
    Amadeu K. Sum, Roland Faller, Juan J. de Pablo · 2003 · Biophysical Journal
32. Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry
    George A. Kaminski, Harry A. Stern, B. J. Berne, Richard A. Friesner · 2003 · The Journal of Physical Chemistry A
33. A Kirkwood–Buff derived force field for sodium chloride in water
    Samantha Weerasinghe, Paul E. Smith · 2003 · The Journal of Chemical Physics
34. Molecular dynamics simulation study of the melting of Pd-Pt nanoclusters
    Subramanian K. R. S. Sankaranarayanan, Venkat R. Bhethanabotla, Babu Joseph · 2005 · Physical Review B
35. Reactive oxygen species at phospholipid bilayers: Distribution, mobility and permeation
    Rodrigo M. Cordeiro · 2013 · Biochimica et Biophysica Acta (BBA) - Biomembranes
36. Characterization of Titanium Dioxide Nanoparticles Using Molecular Dynamics Simulations
    Pavan K. Naicker, Peter T. Cummings, Hengzhong Zhang, Jillian F. Banfield · 2005 · The Journal of Physical Chemistry B
37. Turbulentlike Fluctuations in Quasistatic Flow of Granular Media
    Farhang Radjaï, Stéphane Roux · 2002 · Physical Review Letters
38. Integrating the Car–Parrinello equations. I. Basic integration techniques
    Mark E. Tuckerman, Michele Parrinello · 1994 · The Journal of Chemical Physics
39. Influence of liquid bridges on the mechanical behaviour of polydisperse granular materials
    Fabien Soulié, Fabien Cherblanc, Moulay Saı̈d El Youssoufi, C. Saix · 2005 · International Journal for Numerical and Analytical Methods in Geomechanics
40. Perovskite nickelates as electric-field sensors in salt water
    Zhen Zhang, Derek K. Schwanz, Badri Narayanan, Michele Kotiuga, Joseph A. Dura, Mathew J. Cherukara, Hua Zhou, J. W. Freeland, Jiarui Li, Ronny Sutarto et al. · 2017 · Nature
41. Intramolecular Signaling Pathways Revealed by Modeling Anisotropic Thermal Diffusion
    Nobuyuki Ota, David A. Agard · 2005 · Journal of Molecular Biology
42. Computer simulation of surfactant solutions
    John C. Shelley, Mee Y. Shelley · 2000 · Current Opinion in Colloid & Interface Science
43. Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient
    Mohammad Hossein Kowsari, Saman Alavi, Mahmud Ashrafizaadeh, Bijan Najafi · 2008 · The Journal of Chemical Physics
44. Integration schemes for dissipative particle dynamics simulations: From softly interacting systems towards hybrid models
    Ilpo Vattulainen, Mikko Karttunen, G. Besold, James M. Polson · 2002 · The Journal of Chemical Physics
45. Generalization of the Wang-Landau method for off-lattice simulations
    M. Scott Shell, Pablo G. Debenedetti, Athanassios Z. Panagiotopoulos · 2002 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
46. Compression of Carbon Nanotubes Filled with C60 , CH4 , or Ne: Predictions from Molecular Dynamics Simulations
    Boris Ni, Susan B. Sinnott, Paul T. Mikulski, Judith A. Harrison · 2002 · Physical Review Letters
47. A molecular dynamics simulation study of elastic properties of HMX
    Thomas D. Sewell, Ralph Menikoff, Dmitry Bedrov, Grant D. Smith · 2003 · The Journal of Chemical Physics
48. A consensus view of protein dynamics
    Manuel Rueda, Carles Ferrer‐Costa, Tim Meyer, Alberto Pérez, Jordi Camps, Josep Lluis Gelpí, Modesto Orozco · 2007 · Proceedings of the National Academy of Sciences
49. Replica exchange molecular dynamics simulations of amyloid peptide aggregation
    Marco Cecchini, Francesco V. Rao, Michele Seeber, Amedeo Caflisch · 2004 · The Journal of Chemical Physics
50. Development of a simple, self-consistent polarizable model for liquid water
    Haibo B. Yu, Tomas Hansson, Wilfred F. Van Gunsteren A · 2002 · The Journal of Chemical Physics
51. Self-consistent dissipative particle dynamics algorithm
    Ignacio Pagonabarraga, M. H. J. Hagen, Daan Frenkel · 1998 · Europhysics Letters (EPL)
52. Polymers with spatial or topological constraints: theoretical and computational results
    Cristian Micheletti, Davide Marenduzzo, Enzo Orlandini · 2016
53. Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation
    Gabriela Guevara‐Carrion, Jadran Vrabec, Hans Hasse · 2011 · The Journal of Chemical Physics
54. Production of defects in supported carbon nanotubes under ion irradiation
    Arkady V. Krasheninnikov, K. Nordlund, Juhani Keinonen · 2002 · Physical review. B, Condensed matter
55. A flexible model for water based on TIP4P/2005
    Miguel A. González, J. L. F. Abascal · 2011 · The Journal of Chemical Physics
56. Efficient on the fly calculation of time correlation functions in computer simulations
    Jorge Ramı́rez, Sathish Kumar Sukumaran, Bart Vorselaars, Alexei E. Likhtman · 2010 · The Journal of Chemical Physics
57. Ion-beam processing of silicon at keV energies: A molecular-dynamics study
    M.J. Caturla, T. Dı́az de la Rubia, Luis A. Marqués, George H. Gilmer · 1996 · Physical review. B, Condensed matter
58. Impact of urea on water structure: a clue to its properties as a denaturant?
    A. K. Soper, Edward W. Castner, Alenka Luzar · 2003 · Biophysical Chemistry
59. Melting of icosahedral gold nanoclusters from molecular dynamics simulations
    Yanting Wang, Stephen Teitel, Christoph Dellago A · 2005 · The Journal of Chemical Physics
60. Dynamics of small molecules in bulk polymers
    Andrei A. Gusev, Florian Müller‐Plathe, Wilfred F. Van Gunsteren A, Ulrich W. Suter · 1994 · Advances in polymer science
61. Competitive adsorption of proteins and low-molecular-weight surfactants: computer simulation and microscopic imaging
    Luis Ariel Pugnaloni, Eric Dickinson, Rammile Ettelaie, Alan R. Mackie, Peter James Wilde · 2003 · Advances in Colloid and Interface Science
62. Simulation of the hard-sphere crystal–melt interface
    Ruslan L. Davidchack, Brian B. Laird · 1998 · The Journal of Chemical Physics
63. Contact forces in a granular packing
    Farhang Radjaï, Stéphane Roux, Jean Jacques Moreau · 1999 · Chaos An Interdisciplinary Journal of Nonlinear Science
64. Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics
    Jeremy C. Palmer, Anna Llobet, Sun‐Hwa Yeon, J. E. Fischer, Yunfeng Shi, Yury G. Gogotsi, Keith E. Gubbins · 2009 · Carbon
65. Molecularly based analysis of deformation of spectrin network and human erythrocyte
    Ming Dao, Ju Li, S. Suresh · 2006 · Materials Science and Engineering C
66. Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges
    Niall J. English, J. M. D. MacElroy · 2014 · Chemical Engineering Science
67. Free energy and phase equilibria for the restricted primitive model of ionic fluids from Monte Carlo simulations
    Gerassimos Orkoulas, Athanassios Z. Panagiotopoulos · 1994 · The Journal of Chemical Physics
68. Investigation of adequacy of multi-sphere approximation of elliptical particles for DEM simulations
    Darius Markauskas, Rimantas Kačianauskas, Algis Džiugys, Robertas Navakas · 2009 · Granular Matter
69. Atomistic shock Hugoniot simulation of single-crystal copper
    Eduardo M. Bringa, James U. Cazamias, Paul Erhart, James S. Stolken, Nicolay M. Tanushev, Brian D. Wirth, Robert E. Rudd, M.J. Caturla · 2004 · Journal of Applied Physics
70. Three-dimensional discrete element models for the granular statics and dynamics of powders in cavity filling
    Claas Bierwisch, Torsten Kraft, Hermann Riedel, Michael Moseler · 2008 · Journal of the Mechanics and Physics of Solids
71. Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation
    Liqun Zhang, Michael L. Greenfield · 2007 · The Journal of Chemical Physics
72. van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
    Anthony M. Reilly, Alexandre Tkatchenko · 2015 · Chemical Science
73. Sodium and Chlorine Ions as Part of the DNA Solvation Shell
    Michael Feig, Bernard Montgomery Pettitt · 1999 · Biophysical Journal
74. Molecular dynamics simulation of orientation and crystallization of polyethylene during uniaxial extension
    Lavine, Marc S., Waheed, Numan, Rutledge, Gregory C. · 2003 · Polymer
75. Molecular dynamics study on ionic hydration
    Jian Zhou, Xiaohua Lü, Yanru Wang, Jun Dai Shi · 2002 · Fluid Phase Equilibria
76. Optimized particle-mesh Ewald/multiple-time step integration for molecular dynamics simulations
    Paul F. Batcho, David Andrew Case, Tamar Schlick A · 2001 · The Journal of Chemical Physics
77. Molecular dynamics simulations
    Kurt Binder, Jürgen Horbach, Walter Kob, Wolfgang Paul, Fathollah Varnik · 2004 · Journal of Physics Condensed Matter
78. Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study
    Philippe H. Hünenberger, James Andrew McCammon · 1999 · Biophysical Chemistry
79. Molecular dynamics algorithm for multiple time scales: Systems with long range forces
    Mark E. Tuckerman, B. J. Berne, Glenn J. Martyna · 1991 · The Journal of Chemical Physics
80. Effective Temperatures of a Driven System Near Jamming
    Ian K. Ono, Corey S. O’Hern, Douglas J. Durian, Stephen A. Langer, Andrea J. Liu, Sidney R. Nagel · 2002 · Physical Review Letters
81. Adsorption and strain: The CO2-induced swelling of coal
    Matthieu Vandamme, Laurent Brochard, Brice Lecampion, Olivier Coussy · 2010 · Journal of the Mechanics and Physics of Solids
82. Molecular Dynamics Simulations of the Melting of Aluminum Nanoparticles
    Saman Alavi, Donald L. Thompson · 2005 · The Journal of Physical Chemistry A
83. The stability of fission products in uranium dioxide
    Robin W. Grimes, C. Richard A. Catlow · 1991 · Philosophical Transactions of the Royal Society of London Series A Physical and Engineering Sciences
84. Hybrid atomistic–continuum method for the simulation of dense fluid flows
    T. Werder, Jens Honoré Walther, Petros Koumoutsakos · 2004 · Journal of Computational Physics
85. Molecular and Mesoscale Simulation Methods for Polymer Materials
    Sharon C. Glotzer, Wolfgang Paul · 2002 · Annual Review of Materials Research
86. Mixing‐induced precipitation: Experimental study and multiscale numerical analysis
    Alexandre M. Tartakovsky, George D. Redden, Peter C. Lichtner, Tim Scheibe, Paul Meakin · 2008 · Water Resources Research
87. Appropriate methods to combine forward and reverse free-energy perturbation averages
    Nandou Lu, Jayant Kumar Singh, David A. Kofke · 2003 · The Journal of Chemical Physics
88. Lubricious oxide coatings for extreme temperature applications: A review
    Samir M. Aouadi, Hongyu Gao, Ashlie Martini, Thomas W. Scharf, Christopher Muratore · 2014 · Surface and Coatings Technology
89. Understanding the origins of metal–organic framework/polymer compatibility
    Rocío Semino, Jessica C. Moreton, Naseem Ahmed Ramsahye, Seth M. Cohen, Guillaume Maurin · 2017 · Chemical Science
90. Ionic conduction in the solid state
    Parveen Kumar, Subramanian Yashonath · 2006 · Journal of Chemical Sciences
91. Molecular dynamics simulations of threshold displacement energies in Fe
    K. Nordlund, Janne Wallenius, L. Malerba · 2006 · Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms
92. Low-temperature paddlewheel effect in glassy solid electrolytes
    Jeffrey Gordon Smith, Donald J. Siegel · 2020 · Nature Communications
93. Assessing the applicability of quantum corrections to classical thermal conductivity predictions
    Joseph E. Turney, Alan J. H. McGaughey, Cristina H. Amon · 2009 · Physical Review B
94. Pore scale modeling of immiscible and miscible fluid flows using smoothed particle hydrodynamics
    Alexandre M. Tartakovsky, Paul Meakin · 2006 · Advances in Water Resources
95. Mesoscale modeling of mechanics of carbon nanotubes: Self-assembly, self-folding, and fracture
    Markus J. Buehler · 2006 · Journal of materials research/Pratt's guide to venture capital sources
96. Use of molecular dynamics to investigate diffusion between virgin and aged asphalt binders
    Yongjie Ding, Baoshan Huang, Xiang Shu, Yuzhen Zhang, Mark E. Woods · 2016 · Fuel
97. Atomistic Simulation: A Unique and Powerful Computational Tool for Corrosion Inhibition Research
    Ime Bassey B. Obot, Kabiru Haruna, Tawfik Abdo Saleh · 2018 · Arabian Journal for Science and Engineering
98. Computational modelling of thermo-mechanical and transport properties of carbon nanotubes
    Hashem Rafii‐Tabar · 2003 · Physics Reports
99. Potfit: effective potentials fromab initiodata
    Peter Brommer, Franz Gähler A · 2007 · Modelling and Simulation in Materials Science and Engineering
100. An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces
     Maurizio Persico, Giovanni Granucci · 2014 · Theoretical Chemistry Accounts