Computer Simulation of Liquids

Cited by (1,031)

Items 401–500 of 1,031

1. Quantification of ion confinement and desolvation in nanoporous carbon supercapacitors with modelling and in situ X-ray scattering
   Christian Prehal, Christian Koczwara, Nicolas Jäckel, Anna Schreiber, Max Burian, Heinz Wilfried Amenitsch, Markus A. Hartmann, Volker Presser, Oskar Paris · 2017 · Nature Energy
2. Direct calculation of liquid–vapor phase equilibria from transition matrix Monte Carlo simulation
   Jeffrey R. Errington · 2003 · The Journal of Chemical Physics
3. Summation of Coulomb fields in computer-simulated disordered systems
   John Lekner · 1991 · Physica A Statistical Mechanics and its Applications
4. Shear strength properties of wet granular materials
   Vincent Richefeu, Moulay Saı̈d El Youssoufi, Farhang Radjaï · 2006 · Physical Review E
5. freud: A software suite for high throughput analysis of particle simulation data
   Vyas Ramasubramani, Bradley D. Dice, Eric S. Harper, Matthew P. Spellings, Joshua A. Anderson, Sharon C. Glotzer · 2020 · Computer Physics Communications
6. Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations
   Sachini Kadaoluwa Pathirannahalage, Nastaran Meftahi, Aaron James Elbourne, Alessia C. G. Weiss, Chris F. McConville, Agı́lio A. H. Pádua, David Alan Winkler, Margarida Costa Gomes, Tamar L. Greaves, Tu C. Le et al. · 2021 · Journal of Chemical Information and Modeling
7. An alternative approach to dissipative particle dynamics
   Chris Lowe · 1999 · Europhysics Letters (EPL)
8. Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator
   Victor M. Anisimov, Guillaume Lamoureux, Igor V. Vorobyov, Niu Huang, Benoı̂t Roux, Alexander D. MacKerell · 2004 · Journal of Chemical Theory and Computation
9. Individual-based and continuum models of growing cell populations: a comparison
   Helen Mary Byrne, Dirk Drasdo · 2008 · Journal of Mathematical Biology
10. Bottom-up Coarse-Graining: Principles and Perspectives
    Jaehyeok Jin, Alexander J. Pak, Aleksander E. P. Durumeric, Timothy D Loose, G. Voth · 2022 · Journal of Chemical Theory and Computation
11. A concerted rotation algorithm for atomistic Monte Carlo simulation of polymer melts and glasses
    Lawrence R. Dodd, Travis D. Boone, Doros Nicolas Theodorou · 1993 · Molecular Physics
12. Molecular Momentum Transport at Fluid-Solid Interfaces in MEMS/NEMS: A Review
    Bing Cao, Jun Sun, Min Chen, Zeng-Yuan Guo · 2009 · International Journal of Molecular Sciences
13. Reducing quasi-ergodic behavior in Monte Carlo simulations by J-walking: Applications to atomic clusters
    D. D. Frantz, David L. Freeman, Jimmie D. Doll · 1990 · The Journal of Chemical Physics
14. Thermal Conductivity of Individual Single-Wall Carbon Nanotubes
    Jennifer R. Lukes, Hongliang Zhong · 2006 · ASME Journal of Heat and Mass Transfer
15. Molecular properties in solution described with a continuum solvation model
    Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, Chiara Cappelli, Stefano Corni · 2002 · Physical Chemistry Chemical Physics
16. Sampling ensembles of deterministic transition pathways
    Peter G. Bolhuis, Christoph Dellago A, David Chandler · 1998 · Faraday Discussions
17. Constant surface tension simulations of lipid bilayers: The sensitivity of surface areas and compressibilities
    Scott E. Feller, Richard W. Pastor · 1999 · The Journal of Chemical Physics
18. Phase transitions in polymer blends and block copolymer melts: Some recent developments
    Kurt Binder · 2005 · Springer eBooks
19. The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials
    Martin J. Field, Marc Albe, C�line Bret, Flavien Proust-De Martin, Aline M. Thomas · 2000 · Journal of Computational Chemistry
20. Thermodynamic and structural properties of model systems at solid-fluid coexistence
    Rupal Agrawal, David A. Kofke · 1995 · Molecular Physics
21. Derivation and efficient implementation of the fast multipole method
    Christopher A. White, Martin Head‐Gordon · 1994 · The Journal of Chemical Physics
22. IMD: A Software Package for Molecular Dynamics Studies on Parallel Computers
    Jörg Stadler, Ralf Mikulla, Hans‐Rainer Trebin · 1997 · International Journal of Modern Physics C
23. Dynamical fracture instabilities due to local hyperelasticity at crack tips
    Markus J. Buehler, Huajian Gao · 2006 · Nature
24. Multiplexed-Replica Exchange Molecular Dynamics Method for Protein Folding Simulation
    Young Min Rhee, Vijay S. Pande · 2003 · Biophysical Journal
25. Modeling of surface tension and contact angles with smoothed particle hydrodynamics
    Alexandre M. Tartakovsky, Paul Meakin · 2005 · Physical Review E
26. Fraction of Condensed Counterions around a Charged Rod: Comparison of Poisson−Boltzmann Theory and Computer Simulations
    Markus Deserno, Christian Holm, Sylvio May · 1999 · Macromolecules
27. Random critical point separates brittle and ductile yielding transitions in amorphous materials
    Misaki Ozawa, Ludovic Berthier, Giulio Biroli, Alberto Rosso, Gilles Tarjus · 2018 · Proceedings of the National Academy of Sciences
28. Influence of Dipolar Interaction on Magnetic Properties of Ultrafine Ferromagnetic Particles
    J. Garcı́a-Otero, Markus Porto, Jose M. Rivas, Armin Bunde A · 2000 · Physical Review Letters
29. Atomistic and continuum modeling of mechanical properties of collagen: Elasticity, fracture, and self-assembly
    Markus J. Buehler · 2006 · Journal of materials research/Pratt's guide to venture capital sources
30. Optimization of the anisotropic united atoms intermolecular potential for n-alkanes
    Philippe Ungerer, Christèle Beauvais, Jérôme Delhommelle, Anne Boutin, B. Rousseau, Alain H. Fuchs · 2000 · The Journal of Chemical Physics
31. Force fields and molecular dynamics simulations
    Miguel Angel Gonzalez · 2011 · École thématique de la Société Française de la Neutronique
32. Liquid crystal phase diagram of the Gay-Berne fluid
    Enrique de Miguel, Luis F. Rull, Manoj K. Chalam, Keith E. Gubbins · 1991 · Molecular Physics
33. The Markov chain Monte Carlo revolution
    Persi W. Diaconis · 2008 · Bulletin of the American Mathematical Society
34. Modeling fractures in rock blasting
    Frédéric‐Victor Donzé, Jacques Bouchez, Sophie‐Adélaïde Magnier · 1997 · International Journal of Rock Mechanics and Mining Sciences
35. Discrete molecular dynamics studies of the folding of a protein-like model
    Nikolay V. Dokholyan, Sergey V. Buldyrev, Eugene Stanley, Eugene I. Shakhnovich · 1998 · Folding and Design
36. Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites
    H. Jobic, Doros Nicolas Theodorou · 2006 · Microporous and Mesoporous Materials
37. Simulation of elastic properties of single-walled carbon nanotubes
    Y Jin · 2003 · Composites Science and Technology
38. MOLECULAR STRUCTURE AND DYNAMICS AT LIQUID-LIQUID INTERFACES
    Ilan Benjamin · 1997 · Annual Review of Physical Chemistry
39. Highly Reversible Aqueous Zinc Batteries enabled by Zincophilic–Zincophobic Interfacial Layers and Interrupted Hydrogen‐Bond Electrolytes
    Longsheng Cao, Dan Li, Fernando Antonio Soto, Victor H Ponce, Bao Zhang, Lu Ma, Tao Deng, Jorge M. Seminario, Enyuan Hu, Xiao‐Qing Yang et al. · 2021 · Angewandte Chemie International Edition
40. Synchronization of trajectories in canonical molecular-dynamics simulations: Observation, explanation, and exploitation
    Blas Pedro Uberuaga, Marian Anghel, Arthur F. Voter · 2004 · The Journal of Chemical Physics
41. On the molecular diffusion coefficients of dissolved , and and their dependence on isotopic mass
    Richard E. Zeebe · 2011 · Geochimica et Cosmochimica Acta
42. Statistical error in particle simulations of hydrodynamic phenomena
    Nicolas G. Hadjiconstantinou, Alejandro L. Garcia, Martin Z. Bazant, Gang He · 2003 · Journal of Computational Physics
43. Tests of the empirical potential structure refinement method and a new method of application to neutron diffraction data on water
    A. K. Soper · 2001 · Molecular Physics
44. Self‐assembly: From nanoscale to microscale colloids
    Sharon C. Glotzer, Michael J. Solomon, Nicholas A. Kotov · 2004 · AIChE Journal
45. Molecular dynamics simulation of thermal boundary conductance between carbon nanotubes and SiO2
    Zhun‐Yong Ong, Eric Pop · 2010 · Physical Review B
46. Concentration Effects in Aqueous NaCl Solutions. A Molecular Dynamics Simulation
    Alexander P. Lyubartsev, Aatto Laaksonen · 1996 · The Journal of Physical Chemistry
47. Particle‐Based Simulation of Fluids
    Simon Premžoe, Tolga Taşdizen, James Bigler, Aaron Eliot Lefohn, Ross Whitaker · 2003 · Computer Graphics Forum
48. Partial breaking of the Coulombic ordering of ionic liquids confined in carbon nanopores
    Ryusuke Futamura, Taku Iiyama, Yuma Takasaki, Yury G. Gogotsi, Mark J. Biggs, Mathieu Salanne, Julie Ségalini, Patrice Simon, Katsumi Kaneko · 2017 · Nature Materials
49. Solvation of small molecules in imidazolium ionic liquids: a simulation study
    Christof G. Hanke, N. Atamas, Ruth Marion Lynden-Bell · 2002 · Green Chemistry
50. Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water
    J. R. Schmidt, Steven A. Corcelli, James L. Skinner · 2005 · The Journal of Chemical Physics
51. Theories and simulations of polymer-based nanocomposites: From chain statistics to reinforcement
    Giuseppe Allegra, Guido Raos, Michele Vacatello · 2008 · Progress in Polymer Science
52. Modeling of emergent memory and voltage spiking in ionic transport through angstrom-scale slits
    Paul Robin, Nikita Kavokine, Lydéric Bocquet · 2021 · Science
53. Nonlinear Optical Polymeric Materials: From Chromophore Design to Commercial Applications
    Larry R. Dalton · 2002 · Advances in polymer science
54. Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice
    Carlos Vega, J. L. F. Abascal, Ivó Nezbeda · 2006 · The Journal of Chemical Physics
55. Molecular Dynamics Simulations on O 2 Permeation through Nafion Ionomer on Platinum Surface
    Ryosuke Jinnouchi, Kenji Kudo, Naoki Kitano, Yu Morimoto · 2015 · Electrochimica Acta
56. The effect of an external magnetic field on the structure of liquid water using molecular dynamics simulation
    Kai-Tai Chang, Cheng‐I Weng · 2006 · Journal of Applied Physics
57. Glassy Nature of Water in an Ultraconfining Disordered Material: The Case of Calcium−Silicate−Hydrate
    Mostafa Youssef, Roland J.‐M. Pellenq, Bilge Yildiz · 2011 · Journal of the American Chemical Society
58. A comprehensive review on self-healing of asphalt materials: Mechanism, model, characterization and enhancement
    Daquan Sun, Guoqiang Sun, Xingyi Zhu, Álvaro Guarín, Bin Li, Ziwei Dai, Jianming Ling · 2018 · Advances in Colloid and Interface Science
59. Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach
    Andriy Kovalenko, Fumio Hirata · 2000 · The Journal of Chemical Physics
60. Monte Carlo Simulation of Interlayer Molecular Structure in Swelling Clay Minerals. 2. Monolayer Hydrates
    Neal T. Skipper, Garrison Sposito, Fang-Ru Chou Chang · 1995 · Clays and Clay Minerals
61. Ion beams in silicon processing and characterization
    Eric Chason, Samuel T. Picraux, John M. Poate, John Ogawa Borland, Michael Ira Current, T. Dı́az de la Rubia, David J Eaglesham, Orin W. Holland, Mark E. Law, C. W. Magee et al. · 1997 · Journal of Applied Physics
62. Bubble-scale model of foam mechanics:mMelting, nonlinear behavior, and avalanches
    Douglas J. Durian · 1997 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
63. Effect of quantum fluctuations on structural phase transitions in SrTiO3 and BaTiO3
    W. L. Zhong, David H. Vanderbilt · 1996 · Physical review. B, Condensed matter
64. Interaction potentials for soft and hard ellipsoids
    Ralf Everaers, Mohammad Reza Ejtehadi · 2003 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
65. Small is different: energetic, structural, thermal, and mechanical properties of passivated nanocluster assemblies
    Uzi Landman, W. D. Luedtke · 2003 · Faraday Discussions
66. Molecular nanomechanics of nascent bone: fibrillar toughening by mineralization
    Markus J. Buehler · 2007 · Nanotechnology
67. Electrostatics calculations: latest methodological advances
    Patrice Koehl · 2006 · Current Opinion in Structural Biology
68. Leapfrog Rotational Algorithms
    David Fincham · 1992 · Molecular Simulation
69. Nonequilibrium dynamics and fluctuation-dissipation relation in a sheared fluid
    Ludovic Berthier, Jean‐Louis Barrat · 2002 · The Journal of Chemical Physics
70. Characterization of dynamics and reactivities of solvated ions byab initiosimulations
    Thomas S. Hofer, Hung T. Tran, Christian F. Schwenk, Bernd Michael Rode · 2003 · Journal of Computational Chemistry
71. Zwitterionic Lipid Assemblies: Molecular Dynamics Studies of Monolayers, Bilayers, and Vesicles Using a New Coarse Grain Force Field
    Wataru Shinoda, Russell H. Devane, Michael Lawrence Klein · 2010 · The Journal of Physical Chemistry B
72. Multiscale modeling of blood flow: from single cells to blood rheology
    Dmitry A. Fedosov, Hiroshi Noguchi, Gerhard Gompper · 2013 · Biomechanics and Modeling in Mechanobiology
73. A Comparison of Methods to Compute the Potential of Mean Force
    Daniel Trzesniak, Anna‐Pitschna E. Kunz, Wilfred F. Van Gunsteren A · 2006 · ChemPhysChem
74. Polar solvation dynamics of polyatomic solutes: Simulation studies in acetonitrile and methanol
    P. Vijaya Kumar, Mark Maroncelli · 1995 · The Journal of Chemical Physics
75. Collective behavior in animal groups: Theoretical models and empirical studies
    Irene Giardina · 2008 · HFSP journal
76. Monte Carlo Simulations
    David J. Earl, Michael W. Deem · 2008 · Methods in molecular biology
77. Molecular dynamics calculation of the equation of state of alkanes
    So ren Toxvaerd · 1990 · The Journal of Chemical Physics
78. Combined fluctuating charge and polarizable dipole models: Application to a five-site water potential function
    Harry A. Stern, Frank Rittner, B. J. Berne, Richard A. Friesner · 2001 · The Journal of Chemical Physics
79. Glass transition of polymer melts: test of theoretical concepts by computer simulation
    Kurt Binder, Jörg Baschnagel, Wolfgang Paul · 2002 · Progress in Polymer Science
80. Effects of a nanoscopic filler on the structure and dynamics of a simulated polymer melt and the relationship to ultrathin films
    Francis W. Starr, Thomas B. Schrøder, Sharon C. Glotzer · 2001 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
81. Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments
    Sheng‐Nian Luo, Thomas J. Ahrens, Tahir Cagin B, Alejandro H. Strachan, William A. Goddard, Damian C. Swift · 2003 · Physical review. B, Condensed matter
82. Modeling Amorphous Microporous Polymers for CO2Capture and Separations
    Grit Kupgan, Lauren J. Abbott, Kyle E. Hart, Coray M. Colina · 2018 · Chemical Reviews
83. Monte Carlo methods for phase equilibria of fluids
    Athanassios Z. Panagiotopoulos · 1999 · Journal of Physics Condensed Matter
84. Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study
    Jianwei Wang, Andrey G. Kalinichev, R. James Kirkpatrick · 2005 · Geochimica et Cosmochimica Acta
85. Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation
    Olgun Guvench, Alexander D. MacKerell · 2009 · PLoS Comput. Biol.
86. Dissipative Particle Dynamics (DPD): An Overview and Recent Developments
    Moubin Liu, G. R. Liu, L. W. Zhou, Jianzhong Chang · 2014 · Archives of Computational Methods in Engineering
87. Performance-Based Screening of Porous Materials for Carbon Capture
    Farmahini, Amir H., Krishnamurthy, Shreenath, Friedrich, Daniel, Brandani, Stefano, Sarkisov, Lev · 2021 · Chemical Reviews
88. Calculation of the dielectric permittivity profile for a nonuniform system: Application to a lipid bilayer simulation
    Harry A. Stern, Scott E. Feller · 2003 · The Journal of Chemical Physics
89. Symplectic splitting methods for rigid body molecular dynamics
    Andreas Dullweber, Benedict Leimkuhler, Robert I. McLachlan · 1997 · The Journal of Chemical Physics
90. Integral-geometry morphological image analysis
    Kristel F. L. Michielsen, Hans A. De Raedt · 2001 · Physics Reports
91. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
    Louis Lagardère, Luc-Henri Jolly, Filippo Lipparini, Félix Aviat, Benjamin Stamm, Zhifeng Jing, Matthew Harger, Hedieh Torabifard, Gerardo Andrés Cisneros, Michael J. Schnieders et al. · 2017 · Chemical Science
92. How Homogeneous Are the Trehalose, Maltose, and Sucrose Water Solutions? An Insight from Molecular Dynamics Simulations
    Adrien Lerbret, Patrice Bordat, Frédéric Affouard, Marc Descamps, F. Migliardo · 2005 · The Journal of Physical Chemistry B
93. Free energy, entropy, and internal energy of hydrophobic interactions: Computer simulations
    David E. Smith, A. D. J. Haymet · 1993 · The Journal of Chemical Physics
94. Using path sampling to build better Markovian state models: Predicting the folding rate and mechanism of a tryptophan zipper beta hairpin
    Nina Singhal, Christopher Davis Snow, Vijay S. Pande · 2004 · The Journal of Chemical Physics
95. Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?
    Han Wang, Christoph Junghans, Kurt Kremer · 2009 · The European Physical Journal E
96. Determining the three-phase coexistence line in methane hydrates using computer simulations
    M. M. Conde, Carlos Vega · 2010 · The Journal of Chemical Physics
97. Mononuclear metal complexes with ciprofloxacin: Synthesis, characterization and DNA-binding properties
    George Psomas · 2008 · Journal of Inorganic Biochemistry
98. GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)
    Louise B. Wright, P. Mark Rodger, Stefano Corni, Tiffany R. Walsh · 2013 · Journal of Chemical Theory and Computation
99. Introduction to Molecular Dynamics Simulation
    Michael Patrick Allen, N. Attig, Kurt Binder · 2004
100. Particle shape effects on fabric of granular random packing
     Shiwei Zhao, Nan Zhang, Xiaowen Zhou, Lei Zhang · 2017 · Powder Technology