Computer Simulation of Liquids

Cited by (1,031)

Items 101–200 of 1,031

1. Dynamic simulation of diblock copolymer microphase separation
   Robert D. Groot, Timothy J. Madden · 1998 · The Journal of Chemical Physics
2. Structure and hydrogen bond dynamics of water–dimethyl sulfoxide mixtures by computer simulations
   Alenka Luzar, David Chandler · 1993 · The Journal of Chemical Physics
3. Advanced models of fuel droplet heating and evaporation
   Sergei S. Sazhin · 2006 · Progress in Energy and Combustion Science
4. Temperature-accelerated dynamics for simulation of infrequent events
   M. R. So rensen, Arthur F. Voter · 2000 · The Journal of Chemical Physics
5. The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models
   William G. Noid, Jhih‐Wei Chu, Gary S. Ayton, Vinod Krishna, Sergei Izvekov, Gregory A. Voth, Avisek Das, Hans C. Andersen · 2008 · The Journal of Chemical Physics
6. Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
   Mark E. Tuckerman, Kari E. Laasonen, Michiel Sprik, Michele Parrinello · 1995 · The Journal of Chemical Physics
7. MMTSB Tool Set: enhanced sampling and multiscale modeling methods for applications in structural biology
   Michael Feig, John Karanicolas, Charles L. Brooks · 2004 · Journal of Molecular Graphics and Modelling
8. Meshfree and particle methods and their applications
   Shaofan Li, Wing Kam Liu · 2002 · Applied Mechanics Reviews
9. Large Slip Effect at a Nonwetting Fluid-Solid Interface
   Jean‐Louis Barrat, Lydéric Bocquet · 1999 · Physical Review Letters
10. Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols
    Bin Chen, Jeffrey J. Potoff, Joern Ilja Siepmann · 2001 · The Journal of Physical Chemistry B
11. Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity
    Berend Smit, Theo L. M. Maesen · 2008 · Chemical Reviews
12. Surface tension of the most popular models of water by using the test-area simulation method
    Carlos Vega, Enrique de Miguel · 2007 · The Journal of Chemical Physics
13. Numerical calculation of the rate of crystal nucleation in a Lennard-Jones system at moderate undercooling
    Pieter Rein ten Wolde, Maria J. Ruiz-Montero, Daan Frenkel · 1996 · The Journal of Chemical Physics
14. Self-Assembly of Patchy Particles
    Zhenli Zhang, Sharon C. Glotzer · 2004 · Nano Letters
15. Empirical potential Monte Carlo simulation of fluid structure
    A. K. Soper · 1996 · Chemical Physics
16. How Ions Affect the Structure of Water
    Hribar, Barbara, Southall, Noel T., Vlachy, Vojko, Dill, Ken A. · 2002 · Journal of the American Chemical Society
17. Constitutive modeling of nanotube–reinforced polymer composites
    Gregory M. Odegard · 2003 · Composites Science and Technology
18. Surface geochemistry of the clay minerals
    Garrison Sposito, Neal T. Skipper, Rebecca Sutton, Sungho Park, Alan K. Soper, Jeffery A. Greathouse · 1999 · Proceedings of the National Academy of Sciences
19. First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO 3
    W. L. Zhong, David H. Vanderbilt, K. M. Rabe · 1995 · Physical review. B, Condensed matter
20. Efficient computation of three-dimensional protein structures in solution from nuclear magnetic resonance data using the program DIANA and the supporting programs CALIBA, HABAS and GLOMSA
    Peter Güntert, Werner A. Braun, Kurt Wüthrich A · 1991 · Journal of Molecular Biology
21. octopus: a first-principles tool for excited electron–ion dynamics
    Miguel A. L. Marques · 2003 · Computer Physics Communications
22. Hydrogen bonding definitions and dynamics in liquid water
    Revati Kumar, J. R. Schmidt, James L. Skinner · 2007 · The Journal of Chemical Physics
23. A computer perspective of membranes: molecular dynamics studies of lipid bilayer systems
    D. Peter Tieleman, ‪Siewert J. Marrink, H. J. C. Berendsen · 1997 · Biochimica et Biophysica Acta (BBA) - Reviews on Biomembranes
24. Tailored Porous Materials
    Thomas J. Barton, Lucy M. Bull, W. G. Klemperer, Douglas Anson Loy, Brian McEnaney, Makoto Misono, Peter A. Monson, Guido P. Pez, George W. Scherer, James C. Vartuli et al. · 1999 · Chemistry of Materials
25. Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant
    Carl Caleman, Paul J. van Maaren, Minyan Hong, Jochen S. Hub, Luciano Tavares da Costa, David van der Spoel · 2011 · Journal of Chemical Theory and Computation
26. The effect of lattice vibrations on substitutional alloy thermodynamics
    Axel van de Walle, Gerd Ceder · 2002 · Reviews of Modern Physics
27. Deformation of nanocrystalline materials by molecular-dynamics simulation: relationship to experiments?
    D. Wolf, Vesselin I. Yamakov, Simon Robert Phillpot, A.K. Mukherjee, H. Gleiter · 2004 · Acta Materialia
28. Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
    G. Lamoureux, B. Roux · 2003 · The Journal of Chemical Physics
29. Effects of confinement on freezing and melting
    Christiane Alba–Simionesco, Benoît Coasne, Gilberte Dosseh, Grazyna Dudziak, Keith E. Gubbins, Ravi Radhakrishnan, Małgorzata Śliwińska-Bartkowiak · 2006 · Journal of Physics Condensed Matter
30. Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
    Scott Habershon, David E. Manolopoulos, Thomas E. Markland, Thomas F. Miller · 2013 · Annual Review of Physical Chemistry
31. Structure prediction drives materials discovery
    Артем Ромаевич Оганов, Chris J. Pickard, Qiang Zhu, Richard J. Needs · 2019 · Nature Reviews Materials
32. Reassessing Fast Water Transport Through Carbon Nanotubes
    John A. Thomas, Alan J. H. McGaughey · 2008 · Nano Letters
33. Cooling-rate effects in amorphous silica: A computer-simulation study
    Katharina Vollmayr-Lee, Walter Kob, Kurt Binder · 1996 · Physical review. B, Condensed matter
34. CHARMM Additive All-Atom Force Field for Carbohydrate Derivatives and Its Utility in Polysaccharide and Carbohydrate–Protein Modeling
    Olgun Guvench, Sairam Swaroop Mallajosyula, E. Prabhu Raman, Elizabeth Hatcher, Kenno Vanommeslaeghe, Theresa J. Foster, Francis W. Jamison, Alexander D. MacKerell · 2011 · Journal of Chemical Theory and Computation
35. Molecular Dynamics Study of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Hexafluorophosphate
    Timothy Ian Morrow, Edward Joseph Maginn · 2002 · The Journal of Physical Chemistry B
36. Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations with Long-range Interactions
    Helmut Grubmüller, Helmut Heller, Andreas Windemuth, Klaus J. Schulten · 1991 · Molecular Simulation
37. Error estimates on averages of correlated data
    Henrik Flyvbjerg · 2008 · Springer eBooks
38. Microfluidics: The No-Slip Boundary Condition
    Eric Lauga, Michael P. Brenner, Howard A. Stone · 2007 · Springer handbooks
39. Force Schemes in Simulations of Granular Materials
    J. Shäfer, S. Dippel, Dietrich E. Wolf · 1996 · Journal de Physique I
40. Phase Transitions in BaTi O 3 from First Principles
    W. L. Zhong, David H. Vanderbilt, K. M. Rabe · 1994 · Physical Review Letters
41. Free Energy of Ionic Hydration
    Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcı́a · 1996 · The Journal of Physical Chemistry
42. Imaging α-Hemolysin with Molecular Dynamics: Ionic Conductance, Osmotic Permeability, and the Electrostatic Potential Map
    Aleksei Aksimentiev, Klaus J. Schulten · 2005 · Biophysical Journal
43. MOLECULAR DYNAMICS SIMULATIONS OF BIOMOLECULES: Long-Range Electrostatic Effects
    Celeste Sagui, Thomas A. Darden · 1999 · Annual Review of Biophysics and Biomolecular Structure
44. Heterogeneous Multiscale Methods: A Review
    E Weinan, Björn Engquist, Xiantao Li, Weiqing Ren, Eric Vanden‐Eijnden · 2007 · Communications in Computational Physics
45. A simple polarizable model of water based on classical Drude oscillators
    G. Lamoureux, Alexander D. MacKerell, B. Roux · 2003 · The Journal of Chemical Physics
46. Molecular simulation of methane adsorption in micro- and mesoporous carbons with applications to coal and gas shale systems
    Keith Mosher, Jiajun He, Yangyang Liu, Erik C. Rupp, Jennifer L. Wilcox · 2013 · International Journal of Coal Geology
47. On-the-fly machine learning force field generation: Application to melting points
    Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse · 2019 · Physical review. B./Physical review. B
48. ESPResSo—an extensible simulation package for research on soft matter systems
    Hans Jörg Limbach, Axel Arnold, Bernward A. Mann, Christian Holm · 2006 · Computer Physics Communications
49. A polarizable model of water for molecular dynamics simulations of biomolecules
    G. Lamoureux, Edward D Harder, I. Vorobyov, B. Roux, Alexander D. MacKerell · 2006 · Chemical Physics Letters
50. Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model
    Andriy Kovalenko, Fumio Hirata · 1999 · The Journal of Chemical Physics
51. Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics
    Christopher J. Fennell, J. Daniel Gezelter · 2006 · The Journal of Chemical Physics
52. Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins
    Michael R. Shirts, Jed W. Pitera, William C. Swope, Vijay S. Pande · 2003 · The Journal of Chemical Physics
53. Multiscale modeling and simulation of polymer nanocomposites
    Qinghua Zeng, Aibing Yu, Gao Qing Lu · 2007 · Progress in Polymer Science
54. The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
    Johannes Hachmann, Roberto Olivares‐Amaya, Şule Atahan-Evrenk, Carlos Amador‐Bedolla, Roel S. Sánchez‐Carrera, Aryeh Gold‐Parker, Leslie Vogt-Maranto, Anna M. Brockway, Alán Aspuru‐Guzik · 2011 · The Journal of Physical Chemistry Letters
55. Multiscale coarse graining of liquid-state systems
    Sergei Izvekov, Gregory A. Voth · 2005 · The Journal of Chemical Physics
56. Role of Water in Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances
    Bruce C. Garrett, David A. Dixon, Donald M. Camaioni, Daniel M. Chipman, Mark A. Johnson, Charles D. Jonah, Greg A. Kimmel, John Holmes Miller, T. N. Rescigno, Peter J. Rossky et al. · 2004 · Chemical Reviews
57. Crenarchaeol
    Jaap S. Sinninghe Damsté, Stefan Schouten A, Ellen C. Hopmans, Adri C. T. van Duin, Jan A. J. Geenevasen · 2002 · Journal of Lipid Research
58. Random Packings of Frictionless Particles
    Corey S. O’Hern, Stephen A. Langer, Andrea J. Liu, Sidney R. Nagel · 2002 · Physical Review Letters
59. Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line
    David A. Kofke · 1993 · The Journal of Chemical Physics
60. Applications of Monte Carlo methods to statistical physics
    Kurt Binder · 1997 · Reports on Progress in Physics
61. Computing time scales from reaction coordinates by milestoning.
    Anton Faradjian, R. Elber · 2004 · Journal of Chemical Physics
62. A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses
    Alfonso Pedone, Gianluca Malavasi, Maria Cristina Menziani, Alastair N. Cormack, Ulderico Segre · 2006 · The Journal of Physical Chemistry B
63. Molecular dynamics study of water clusters, liquid, and liquid–vapor interface of water with many-body potentials
    Liem X. Dang, Tsun-Mei Chang · 1997 · The Journal of Chemical Physics
64. DL_POLY: Application to molecular simulation
    William Richard Smith, Chin Weng Yong, P. Mark Rodger · 2002 · Molecular Simulation
65. Molecular Simulation of the Influence of Chemical Cross-Links on the Shear Strength of Carbon Nanotube−Polymer Interfaces
    S. J. V. Frankland, A. Caglar, Donald W. Brenner, Michael Griebel · 2002 · The Journal of Physical Chemistry B
66. Growth of nanostructures by cluster deposition: Experiments and simple models
    Pablo Jensen B · 1999 · Reviews of Modern Physics
67. Mesoscopic Undulations and Thickness Fluctuations in Lipid Bilayers from Molecular Dynamics Simulations
    Erik R. Lindahl, Olle Edholm · 2000 · Biophysical Journal
68. Cohesive, frictional powders: contact models for tension
    Stefan Luding · 2008 · Granular Matter
69. OPTICAL STUDIES OF SINGLE MOLECULES AT ROOM TEMPERATURE
    X. Sunney Xie, Jay K. Trautman · 1998 · Annual Review of Physical Chemistry
70. The computer simulation of proton transport in water
    Udo W. Schmitt, Gregory A. Voth · 1999 · The Journal of Chemical Physics
71. IR and Raman spectra of liquid water: Theory and interpretation
    B. Auer, James L. Skinner · 2008 · The Journal of Chemical Physics
72. Thermostat Algorithms for Molecular Dynamics Simulations
    Philippe H. Hünenberger · 2005 · Advances in polymer science
73. A method for accelerating the molecular dynamics simulation of infrequent events
    Voter, Arthur F. · 1997 · The Journal of Chemical Physics
74. Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations
    Brian W. Doherty, Xiang Chong Zhong, Symon M. Gathiaka, Bin Li, Orlando Acevedo · 2017 · Journal of Chemical Theory and Computation
75. Computer-Aided Drug Design Methods
    Wenbo Yu, Alexander D. MacKerell · 2016 · Methods in molecular biology
76. Molecular dynamics without effective potentials via the Car-Parrinello approach
    Dahlia K. Remler, Paul Anthony Madden · 1990 · Molecular Physics
77. The heterogeneous multiscale method
    Assyr Abdulle A, E Weinan, Björn Engquist, Eric Vanden‐Eijnden · 2012 · Acta Numerica
78. The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design
    Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid, Brian DeCost, Adam J. Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, A. Gilad Kusne, Andrea Centrone et al. · 2020 · npj Computational Materials
79. Parallel replica method for dynamics of infrequent events
    Arthur F. Voter · 1998 · Physical review. B, Condensed matter
80. Tight-binding modelling of materials
    C. M. Goringe, David R. Bowler, Eduardo R. Hernandez · 1997 · Reports on Progress in Physics
81. Melting, freezing and colloidal suspensions
    Hartmut Löwen · 1994 · Physics Reports
82. Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries.
    Nana Yao, Xiang Chen, Zhongwang Fu, Qiang Zhang · 2022 · Chemical Reviews
83. Towards an assessment of the accuracy of density functional theory for first principles simulations of water
    Jeffrey C. Grossman, Eric Schwegler, Erik W. Draeger, François Gygi, Giulia Galli · 2003 · The Journal of Chemical Physics
84. Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution
    Michael Levitt, Miriam Hirshberg, Ruth Sharon, Keith E. Laidig, Valerie Daggett · 1997 · The Journal of Physical Chemistry B
85. NAMD: a Parallel, Object-Oriented Molecular Dynamics Program
    Mark T. Nelson, William Humphrey, Attila Gürsoy, Andrew Dalke, Laxmikant V. Kalé, Robert D. Skeel, Klaus J. Schulten · 1996 · The International Journal of Supercomputer Applications and High Performance Computing
86. Biomolecular Modeling: Goals, Problems, Perspectives
    Wilfred F. Van Gunsteren A, Dirk Bakowies, Riccardo Baron, Indira Chandrasekhar, Markus Christen, Xavier Daura, Peter J. Gee, Daan P. Geerke, Alice Glättli, Philippe H. Hünenberger et al. · 2006 · Angewandte Chemie International Edition
87. Molecular crowding enhances native state stability and refolding rates of globular proteins
    Margaret S. Cheung, Dmitri K. Klimov, Dave Thirumalai · 2005 · Proceedings of the National Academy of Sciences
88. Structure of ionic liquids of 1-alkyl-3-methylimidazolium cations: A systematic computer simulation study
    Sérgio M. Urahata, Mauro C. C. Ribeiro · 2004 · The Journal of Chemical Physics
89. Molecular Dynamics Simulations of Water and Biomolecules with a Monte Carlo Constant Pressure Algorithm
    J. Åqvist, Petra Wennerström, Martin Nervall, S. Bjelic, B. Brandsdal · 2004 · Chemical Physics Letters
90. Modeling and Simulations of Polymers: A Roadmap
    Thomas E. Gartner, Arthi Jayaraman · 2019 · Macromolecules
91. Biomolecular Simulations: Recent Developments in Force Fields, Simulations of Enzyme Catalysis, Protein-Ligand, Protein-Protein, and Protein-Nucleic Acid Noncovalent Interactions
    Wei Wang, Oreola Donini, Carolina M. Reyes, Peter A. Kollman · 2001 · Annual Review of Biophysics and Biomolecular Structure
92. Continuum solvation model: Computation of electrostatic forces from numerical solutions to the Poisson-Boltzmann equation
    Wonpil Im, Dmitrii B. Beglov, Benoı̂t Roux · 1998 · Computer Physics Communications
93. On the growth and form of the gut
    Thierry Savin, Natasza A. Kurpios, Amy E. Shyer, Patricia Florescu, Haiyi Liang, L. Mahadevan, Clifford James Tabin · 2011 · Nature
94. Enabling strain hardening simulations with dislocation dynamics
    A. Arsenlis, W Cai, Meijie Tang, Moono Rhee, Tomas Oppelstrup, G Hommes, Tim G. Pierce, Vasily V. Bulatov · 2007 · Modelling and Simulation in Materials Science and Engineering
95. Hypocrystalline ceramic aerogels for thermal insulation at extreme conditions
    Jingran Guo, Shubin Fu, Yuanpeng Deng, Xiang Qun Xu, Shujin Laima, Dizhou Liu, Pengyu Zhang, Jian Ping Zhou, Han Zhao, Hongxuan Yu et al. · 2022 · Nature
96. Accelerating molecular dynamic simulation on graphics processing units
    Mark S. Friedrichs, Peter K. Eastman, Vishal Vaidyanathan, Mike Houston, Scott LeGrand, Adam L. Beberg, Daniel L. Ensign, Christopher M. Bruns, Vijay S. Pande · 2009 · Journal of Computational Chemistry
97. Collective and single particle diffusion on surfaces
    Tapio Ala-Nissilä, Riccardo Ferrando, S. C. Ying · 2002 · Advances In Physics
98. Position-dependent diffusion coefficients and free energies from Bayesian analysis of equilibrium and replica molecular dynamics simulations
    Gerhard Hummer · 2005 · New Journal of Physics
99. Computer simulation study of gas–liquid nucleation in a Lennard-Jones system
    Pieter Rein ten Wolde, Daan Frenkel · 1998 · The Journal of Chemical Physics
100. Atomistic modeling of interfaces and their impact on microstructure and properties
     Yuri M. Mishin, Mark Asta, Ju Li · 2009 · Acta Materialia