Computer Simulation of Liquids

Allen, Michael P., Tildesley, Dominic J.·2017

Cited by (1,031)

Items 301–400 of 1,031

  1. Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation
    David A. Kofke · 1993 · Molecular Physics
  2. Alloys created between immiscible elements
    Evan Ma · 2004 · Progress in Materials Science
  3. Force Field for Peptides and Proteins based on the Classical Drude Oscillator
    Pedro E. M. Lopes, Jing Huang, Jihyun Shim, Y. Luo, Hui Li, B. Roux, Alexander D. MacKerell · 2013 · Journal of Chemical Theory and Computation
  4. Effect of Electrostatic Force Truncation on Interfacial and Transport Properties of Water
    S. Feller, R. Pastor, Atipat Rojnuckarin, S. Bogusz, B. Brooks · 1996 · The Journal of Physical Chemistry
  5. Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential ( TTM3-F , v. 3.0) to describe the vibrational spectra of water clusters and liquid water
    George S. Fanourgakis, Sotiris S. Xantheas · 2008 · The Journal of Chemical Physics
  6. Vapor-liquid coexistence in many-body dissipative particle dynamics
    Patrick B. Warren · 2003 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
  7. Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
    Michael R. Shirts, Christoph Klein, Jason Swails, Jian Yin, Michael K. Gilson, David L. Mobley, David Andrew Case, Ellen D. Zhong · 2016 · Journal of Computer-Aided Molecular Design
  8. A re-examination of the phase diagram of hard spherocylinders
    Simon C. McGrother, Dave C. Williamson, George Jackson · 1996 · The Journal of Chemical Physics
  9. λ‐dynamics: A new approach to free energy calculations
    X. Kong, C. L. Brooks · 1996 · The Journal of Chemical Physics
  10. Object-oriented Programming Paradigms for Molecular Modeling
    Amit Gupta, Shaji Chempath, Martin J. Sanborn, Louis A. Clark, Randall Q. Snurr · 2003 · Molecular Simulation
  11. Computer simulation of liquid/liquid interfaces. I. Theory and application to octane/water
    Yuhong Zhang, Scott E. Feller, Bernard R. Brooks, Richard W. Pastor · 1995 · The Journal of Chemical Physics
  12. Combined electronic structure/molecular dynamics approach for ultrafast infrared spectroscopy of dilute HOD in liquid H2O and D2O
    Steven A. Corcelli, C. P. Lawrence, James L. Skinner · 2004 · The Journal of Chemical Physics
  13. Microscopic Kinetics of DNA Translocation through Synthetic Nanopores
    Aleksei Aksimentiev, Jiunn Benjamin Heng, Gregory L. Timp, Klaus J. Schulten · 2004 · Biophysical Journal
  14. Dendrimers in Solution: Insight from Theory and Simulation
    Matthias Ballauff, Christos N. Likos · 2004 · Angewandte Chemie International Edition
  15. Polysulfone and functionalized carbon nanotube mixed matrix membranes for gas separation: Theory and experiment
    Sangil Kim, Liang Chen, J. Karl Johnson, Eva Marand · 2007 · Journal of Membrane Science
  16. A Review of Experimental and Computational Advances in Thermal Boundary Conductance and Nanoscale Thermal Transport across Solid Interfaces
    Ashutosh Giri, Patrick E. Hopkins · 2019 · Advanced Functional Materials
  17. Nanoparticle Dispersion and Aggregation in Polymer Nanocomposites: Insights from Molecular Dynamics Simulation
    Jun Liu, Yangyang Gao, Dapeng Cao, Liqun Zhang, Zhanhu Guo · 2011 · Langmuir
  18. Displacement Damage in Irradiated Metals and Semiconductors
    Robert S. Averback, T. Dı́az de la Rubia · 1998 · Solid state physics
  19. Competing Structural Instabilities in Cubic Perovskites
    W. L. Zhong, David H. Vanderbilt · 1995 · Physical Review Letters
  20. Conformational Dynamics of Photoexcited Conjugated Molecules
    Sergei Tretiak, Avadh Saxena, R. L. Martin, A. R. Bishop · 2002 · Physical Review Letters
  21. Simulation of polyethylene above and below the melting point
    Juan J. de Pablo, Manuel Laso, Ulrich W. Suter · 1992 · The Journal of Chemical Physics
  22. Pressure and Phase Equilibria in Interacting Active Brownian Spheres
    Alexandre P. Solon, Joakim Stenhammar, Raphael Wittkowski, Mehran Kardar A, Yariv Kafri, Michael E. Cates, Julien Tailleur · 2015 · Physical Review Letters
  23. Tetrakis(trimethylsilyl)cyclobutadiene and Tetrakis(trimethylsilyl)tetrahedrane
    Günther Maier, Jörg Neudert, Oliver Wolf · 2001 · Angewandte Chemie International Edition
  24. Dynamic Pathways for Viral Capsid Assembly
    Michael F. Hagan, David Chandler · 2006 · Biophysical Journal
  25. Efficient transition path sampling: Application to Lennard-Jones cluster rearrangements
    Christoph Dellago A, Peter G. Bolhuis, David Chandler · 1998 · The Journal of Chemical Physics
  26. Statistical mechanical description and modelling of turbulent collision of inertial particles
    Lian‐Ping Wang, Anthony S. Wexler, Yong Sheng Zhou · 2000 · Journal of Fluid Mechanics
  27. Zinc binding in proteins and solution: A simple but accurate nonbonded representation
    Stote, Roland H., Karplus, Martin · 1995 · Proteins: Structure, Function, and Bioinformatics
  28. Monte Carlo Simulation of Interlayer Molecular Structure in Swelling Clay Minerals. 1. Methodology
    Neal T. Skipper, Fang-Ru Chou Chang, Garrison Sposito · 1995 · Clays and Clay Minerals
  29. Computer simulation of structure and properties of crosslinked polymers: application to epoxy resins
    Irene Yarovsky · 2002 · Polymer
  30. Polymatic: a generalized simulated polymerization algorithm for amorphous polymers
    Lauren J. Abbott, Kyle E. Hart, Coray M. Colina · 2013 · Theoretical Chemistry Accounts
  31. Effects of temperature and disorder on thermal boundary conductance at solid–solid interfaces: Nonequilibrium molecular dynamics simulations
    Robert J. Stevens, Leonid V. Zhigilei, Pamela M. Norris · 2007 · International Journal of Heat and Mass Transfer
  32. Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics
    Jonathan D. Halverson, Won Bo Lee, Gary S. Grest, Alexander Y. Grosberg, Kurt Kremer · 2011 · The Journal of Chemical Physics
  33. Trends in Solid Adsorbent Materials Development for CO <sub>2</sub> Capture
    Pardakhti, Maryam, Jafari, Tahereh, Tobin, Zachary, Dutta, Biswanath, Moharreri, Ehsan, Shemshaki, Nikoo S., Suib, Steven, Srivastava, Ranjan · 2019 · ACS Applied Materials &amp; Interfaces
  34. Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces
    Randall T. Cygan, Jeffery A. Greathouse, Andrey G. Kalinichev · 2021 · The Journal of Physical Chemistry C
  35. Lagrangian–Eulerian methods for multiphase flows
    Shankar Subramaniam · 2012 · Progress in Energy and Combustion Science
  36. The quantum dynamics of an excess proton in water
    John Lobaugh, Gregory A. Voth · 1996 · The Journal of Chemical Physics
  37. Particle-Resolved Direct Numerical Simulation for Gas-Solid Flow Model Development
    Sudheer Tenneti, Shankar Subramaniam · 2013 · Annual Review of Fluid Mechanics
  38. Computer simulations in the Gibbs ensemble
    Berend Smit, Ph. De Smedt, Daan Frenkel · 1989 · Molecular Physics
  39. Hierarchical modeling of polystyrene: From atomistic to coarse-grained simulations
    Harmandaris, V. A., Adhikari, N. P., van der Vegt, N. F. A., Kremer, K. · 2006 · Macromolecules
  40. Role of anharmonic phonon scattering in the spectrally decomposed thermal conductance at planar interfaces
    Kimmo Sääskilahti, Joel Oksanen, Jukka Tulkki, Sebastian G. Volz · 2014 · Physical Review B
  41. Molecular dynamics with electronic frictions
    Martin Head‐Gordon, John C. Tully · 1995 · The Journal of Chemical Physics
  42. ISAACS – interactive structure analysis of amorphous and crystalline systems
    Sébastien Le Roux, Valeri G. Petkov · 2010 · Journal of Applied Crystallography
  43. Symplectic quaternion scheme for biophysical molecular dynamics
    Thomas F. Miller, Maria Eleftheriou, Pratap Pattnaik, A. Ndirango, D. Newns, Glenn J. Martyna · 2002 · The Journal of Chemical Physics
  44. Ion concentrations and velocity profiles in nanochannel electroosmotic flows
    Rui Qiao, Narayana R. Aluru · 2003 · The Journal of Chemical Physics
  45. Molecular dynamics simulations of aqueous NaCl and KCl solutions: Effects of ion concentration on the single-particle, pair, and collective dynamical properties of ions and water molecules
    Snehasis Chowdhuri, Amalendu Chandra · 2001 · The Journal of Chemical Physics
  46. Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO 3
    Umesh Vasudeo Waghmare, K. M. Rabe · 1997 · Physical review. B, Condensed matter
  47. Introduction to discrete element methods
    Stefan Luding · 2008 · European Journal of Environmental and Civil engineering
  48. Ewald artifacts in computer simulations of ionic solvation and ion–ion interaction: A continuum electrostatics study
    Philippe H. Hünenberger, James Andrew McCammon · 1999 · The Journal of Chemical Physics
  49. Molecular Characterization of Polymer Networks
    Scott P. O. Danielsen, Haley K. Beech, Shu Wang, Bassil M. El-Zaatari, Xiaodi Wang, Liel Sapir, Tetsu Ouchi, Zi Wang, Patricia N. Johnson, Yixin Hu et al. · 2021 · Chemical Reviews
  50. Neighbor list collision-driven molecular dynamics simulation for nonspherical hard particles. I. Algorithmic details
    Aleksandar Donev, Salvatore Torquato A, Frank H. Stillinger · 2004 · Journal of Computational Physics
  51. Molecular Simulation of Carbon Dioxide Capture by Montmorillonite Using an Accurate and Flexible Force Field
    Randall T. Cygan, Vyacheslav N. Romanov, Evgeniy M. Myshakin · 2012 · The Journal of Physical Chemistry C
  52. Diffusion constant of the TIP5P model of liquid water
    Michael W. Mahoney, William L. Jorgensen · 2001 · The Journal of Chemical Physics
  53. Pressure-energy correlations in liquids. IV. “Isomorphs” in liquid phase diagrams
    Nicoletta Gnan, Thomas B. Schrøder, Ulf R. Pedersen, Nicholas P. Bailey, Jeppe C. Dyre · 2009 · The Journal of Chemical Physics
  54. Modeling of lithium-ion batteries
    John Newman, Karen E. Thomas, Hooman Hafezi, Dean R. Wheeler · 2003 · Journal of Power Sources
  55. Brownian dynamics simulation to determine the effective thermal conductivity of nanofluids
    Proma Bhattacharya, Sanjoy Kumar Saha, A. Yadav, Patrick E. Phelan, Ravi Prasher · 2004 · Journal of Applied Physics
  56. Modeling granular media on the computer
    Hans Jürgen Herrmann, Stefan Luding · 1998 · Continuum Mechanics and Thermodynamics
  57. Mesoscopic models of biological membranes
    Maddalena Venturoli, M MADDALENASPEROTTO, Marieke Kranenburg, Berend Smit · 2006 · Physics Reports
  58. Effects of interface wettability on microscale flow by molecular dynamics simulation
    Gyoko Nagayama, Ping Cheng C · 2003 · International Journal of Heat and Mass Transfer
  59. Generalized Hydrodynamics on an Atom Chip
    Max Schemmer, Isabelle Bouchoule, Benjamin Doyon, Jérôme Dubail · 2019 · Physical Review Letters
  60. Molecular-dynamics simulation for a model nonadiabatic proton transfer reaction in solution
    Daniel Borgis, James T. Hynes · 1991 · The Journal of Chemical Physics
  61. A configurational temperature Nosé-Hoover thermostat
    Carlos Braga, Karl Patrick Travis · 2005 · The Journal of Chemical Physics
  62. Hyperelasticity governs dynamic fracture at a critical length scale
    Markus J. Buehler, FARID FADLOW ABRAHAM, Huajian Gao · 2003 · Nature
  63. Molecular Dynamics Study of Hydration in Ethanol−Water Mixtures Using a Polarizable Force Field
    Sergei Yu. Noskov, Guillaume Lamoureux, Benoı̂t Roux · 2005 · The Journal of Physical Chemistry B
  64. Molecular Dynamics of the KcsA K+ Channel in a Bilayer Membrane
    Simon Bernèche, Benoı̂t Roux · 2000 · Biophysical Journal
  65. Boundary Conditions at a Fluid-Solid Interface
    Marek Cieplak, Joel Koplik, Jayanth R. Banavar · 2001 · Physical Review Letters
  66. Inertial effects in three-dimensional spinodal decomposition of a symmetric binary fluid mixture: a lattice Boltzmann study
    Viv M. Kendon, Michael E. Cates, Ignacio Pagonabarraga, J.-C. Desplat, Peter Bladon · 2001 · Journal of Fluid Mechanics
  67. Effect of chemical functionalization on the mechanical properties of carbon nanotubes
    Ajay Garg, Susan B. Sinnott · 1998 · Chemical Physics Letters
  68. Molecular-dynamics study of ablation of solids under femtosecond laser pulses
    Danny Pérez, Laurent J. Lewis · 2003 · Physical review. B, Condensed matter
  69. LowModeMD—Implicit Low-Mode Velocity Filtering Applied to Conformational Search of Macrocycles and Protein Loops
    Paul Labute · 2010 · Journal of Chemical Information and Modeling
  70. Dynamic transitions from smooth to rough to twinning in dislocation motion
    Jaime Marian, Wei Cai A, Vasily V. Bulatov · 2004 · Nature Materials
  71. Characterization of thermal transport in low-dimensional boron nitride nanostructures
    Cem Sevik, Alper Kınacı, Justin B. Haskins, Tahir Cagin B · 2011 · Physical Review B
  72. Q: a molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systems
    John Marelius, Karin Kolmodin, Isabella Feierberg, Johan Åqvist · 1998 · Journal of Molecular Graphics and Modelling
  73. Full icosahedra dominate local order in Cu64Zr34 metallic glass and supercooled liquid
    Jun Cai Ding, Yongqiang Q. Cheng, Evan Ma · 2014 · Acta Materialia
  74. Localisation of DivIVA by targeting to negatively curved membranes
    Rok Lenarčič, Sven Halbedel, Loek Visser, Michael K. Shaw, Ling Juan Wu, Jeff Errington, Davide Marenduzzo, Leendert Willem Hamoen · 2009 · The EMBO Journal
  75. Computer simulation of liquid crystals
    CHRISTOPHER M. CARE, Douglas J. Cleaver · 2005 · Reports on Progress in Physics
  76. MULTISCALE FLOW SIMULATIONS USING PARTICLES
    Petros Koumoutsakos · 2005 · Annual Review of Fluid Mechanics
  77. The European Physical Journal A
    2013 · The European Physical Journal A
  78. On the calculation of reaction rate constants in the transition path ensemble
    Christoph Dellago, Peter G. Bolhuis, David Chandler · 1999 · The Journal of Chemical Physics
  79. An approach to simulate the motion of spherical and non-spherical fuel particles in combustion chambers
    Algis Džiugys, Bernhard J. Peters · 2001 · Granular Matter
  80. Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics [Article v1.0]
    Edward Joseph Maginn, Richard A. Messerly, Daniel J. Carlson, Daniel R. Roe, J. Richard Elliott · 2018 · Living Journal of Computational Molecular Science
  81. Tethered Nano Building Blocks: Toward a Conceptual Framework for Nanoparticle Self-Assembly
    Zhang, Mark A. Horsch, Monica H. Lamm, Sharon C. Glotzer · 2003 · Nano Letters
  82. Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation
    Nathan Schmid, Clara D. Christ, Markus Christen, Andreas P. Eichenberger, Wilfred F. Van Gunsteren A · 2011 · Computer Physics Communications
  83. The Dynamics of Protein Hydration Water: A Quantitative Comparison of Molecular Dynamics Simulations and Neutron-scattering Experiments
    Mounir Tarek, Douglas J. Tobias · 2000 · Biophysical Journal
  84. A computer simulation study of natural silicate melts. Part I: Low pressure properties
    B. Guillot, Nicolas Sator · 2006 · Geochimica et Cosmochimica Acta
  85. Nonequilibrium solvation effects on reaction rates for model SN2 reactions in water
    Bradley J. Gertner, Kent R. Wilson, James T. Hynes · 1989 · The Journal of Chemical Physics
  86. Electrical resistivity and thermal conductivity of liquid Fe alloys at high P and T , and heat flux in Earth’s core
    Nico de Koker, Gerd Steinle‐Neumann, Vojtěch Vlček · 2012 · Proceedings of the National Academy of Sciences
  87. An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations.
    Kwangho Nam, Jia-Li Gao, D. York · 2005 · Journal of Chemical Theory and Computation
  88. A review of molecular modelling of electric double layer capacitors
    Ryan Burt, Greg R. Birkett, Xin Zhao · 2014 · Physical Chemistry Chemical Physics
  89. Constant-pH molecular dynamics using stochastic titration
    António M. Baptista, V. Teixeira, C. M. Soares · 2002 · The Journal of Chemical Physics
  90. An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage
    Mark D. Allendorf, Z. Hulvey, Thomas Gennett, Alauddin Ahmed, Tom S. Autrey, Jeffrey S. Camp, Eun Seon Cho, Hiroyasu Furukawa, Maciej Harańczyk, Martin Head‐Gordon et al. · 2018 · Energy & Environmental Science
  91. Permeation of polymers — a computational approach
    Florian Müller‐Plathe · 1994 · Acta Polymerica
  92. Slip behavior in liquid films on surfaces of patterned wettability: Comparison between continuum and molecular dynamics simulations
    Nikolai V. Priezjev, Anton A. Darhuber, Sandra M. Troian · 2005 · Physical Review E
  93. Elaborating transition interface sampling methods
    Titus S. van Erp, Peter G. Bolhuis · 2004 · Journal of Computational Physics
  94. Spin-forbidden dehydrogenation of methoxy cation: a statistical view
    Jeremy Noel Harvey, Massimiliano Aschi · 1999 · Physical Chemistry Chemical Physics
  95. Effects of Surface Heterogeneity on the Adsorption of CO 2 in Microporous Carbons
    Yangyang Liu, Jennifer L. Wilcox · 2012 · Environmental Science & Technology
  96. Assessing implicit models for nonpolar mean solvation forces: The importance of dispersion and volume terms
    Jason A. Wagoner, Nathan Baker · 2006 · Proceedings of the National Academy of Sciences
  97. Capillary Rise in Nanopores: Molecular Dynamics Evidence for the Lucas-Washburn Equation
    Dimităr Dimitrov, Andrey Milchev, Kurt Binder · 2007 · Physical Review Letters
  98. Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials
    Seda Keskın, Jinchen Liu, Rees B. Rankin, J. Karl Johnson, David S. Sholl · 2008 · Industrial & Engineering Chemistry Research
  99. Modeling the mechanics of amorphous solids at different length scale and time scale
    David Rodney, Anne Tanguy, Damien Vandembroucq · 2011 · Modelling and Simulation in Materials Science and Engineering
  100. Five-fold symmetry as indicator of dynamic arrest in metallic glass-forming liquids
    Yuan‐Chao Hu, Fuxiang Li, M. Z. Li, H. Y. Bai, W. H. Wang · 2015 · Nature Communications