Computer Simulation of Liquids

Cited by (1,031)

Items 901–1,000 of 1,031

1. The role of molecular modeling in confined systems: impact and prospects
   Keith E. Gubbins, Yingchun Liu, Joshua D. Moore, Jeremy C. Palmer · 2010 · Physical Chemistry Chemical Physics
2. Computer simulation of liquid/liquid interfaces. II. Surface tension-area dependence of a bilayer and monolayer
   Scott E. Feller, Yuhong Zhang, Richard W. Pastor · 1995 · The Journal of Chemical Physics
3. Solvation of complex molecules in a polar liquid: An integral equation theory
   Dmitrii B. Beglov, Benoı̂t Roux · 1996 · The Journal of Chemical Physics
4. Force Fields for Classical Molecular Dynamics
   Luca Monticelli, D. Peter Tieleman · 2012 · Methods in molecular biology
5. Experimental Validation of Molecular Dynamics Simulations of Lipid Bilayers: A New Approach
   Ryan W. Benz, Francisco Castro-Román, Douglas J. Tobias, Stephen H. White · 2004 · Biophysical Journal
6. Internal Coordinates for Molecular Dynamics and Minimization in Structure Determination and Refinement
   Charles D. Schwieters, G. Marius Clore · 2001 · Journal of Magnetic Resonance
7. Computer simulation of a biaxial liquid crystal
   Michael Patrick Allen · 1990 · Liquid Crystals
8. Flexible polymer chain dynamics and rheological properties in steady flows
   Tony W. Liu · 1989 · The Journal of Chemical Physics
9. YASP: A molecular simulation package
   Florian Müller‐Plathe · 1993 · Computer Physics Communications
10. Molecular dynamics and Monte Carlo simulations of lipid bilayers
    Richard W. Pastor · 1994 · Current Opinion in Structural Biology
11. Detection of DNA Sequences Using an Alternating Electric Field in a Nanopore Capacitor
    Grigori Sigalov, Jeffrey R. Comer, Gregory L. Timp, Aleksei Aksimentiev · 2007 · Nano Letters
12. Large-scale simulation of the spin-lattice dynamics in ferromagnetic iron
    Pui-Wai Ma, C.H. Woo, S. L. Dudarev · 2008 · Physical Review B
13. Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients
    Florian Müller‐Plathe, Dirk Reith · 1999 · Computational and Theoretical Polymer Science
14. What determines drug solubility in lipid vehicles: Is it predictable?
    Sagar S. Rane, Bradley D. Anderson · 2007 · Advanced Drug Delivery Reviews
15. Strong Pressure-Energy Correlations in van der Waals Liquids
    Ulf R. Pedersen, Nicholas P. Bailey, Thomas B. Schrøder, Jeppe C. Dyre · 2008 · Physical Review Letters
16. Vibrational phase and energy relaxation of CN− in water
    Rossend Rey, James T. Hynes · 1998 · The Journal of Chemical Physics
17. Surface melting of the (0001) face of TIP4P ice
    Geert–Jan Kroes · 1992 · Surface Science
18. Structure and Shear Response in Nanometer‐Thick Films
    Peter A. Thompson, Mark O. Robbins, Gary S. Grest · 1995 · Israel Journal of Chemistry
19. Hydration free energy of hydrophobic solutes studied by a reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method
    Andriy Kovalenko, Fumio Hirata · 2000 · The Journal of Chemical Physics
20. Partial rigid‐body dynamics in NPT, NPAT and NPγT ensembles for proteins and membranes
    Mitsunori Ikeguchi · 2004 · Journal of Computational Chemistry
21. Solvent effects in the hydrogenation of 2-butanone
    Belinda Sena Akpa, Carmine D’Agostino, Lynn F. Gladden, Kenneth J. Hindle, Haresh Manyar, J. McGregor, R. Li, Matthew Neurock, N. Sinha, E. Hugh Stitt et al. · 2012 · Journal of Catalysis
22. Influence of Polymer-Pore Interactions on Translocation
    Kaifu Luo, Tapio Ala-Nissilä, S. C. Ying, Aniket Bhattacharya · 2007 · Physical Review Letters
23. Simulation of claylike colloids
    Martin Hecht, Jens Harting, Thomas Ihle, Hans Jürgen Herrmann · 2005 · Physical Review E
24. Molecular Modeling of Proteins and Mathematical Prediction of Protein Structure
    Arnold Neumaier · 1997 · SIAM Review
25. Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications
    Billy D. Todd, Peter J. Daivis · 2007 · Molecular Simulation
26. Pore Characterization of Carbonaceous Materials by DFT and GCMC Simulations: A Review
    D.D. Do, H.D. Do · 2003 · Adsorption Science & Technology
27. Polarizable point-charge model for water: Results under normal and extreme conditions
    Igor M. Svishchev, Peter G. Kusalik, Jian Wang, Russell Jaye Boyd · 1996 · The Journal of Chemical Physics
28. Molecular dynamics simulations of the filling and decorating of carbon nanotubules
    Zugang Mao, Ajay Garg, Susan B. Sinnott · 1999 · Nanotechnology
29. An adiabatic dynamical simulation study of the Zundel polarization of strongly H-bonded complexes in solution
    Daniel Borgis, Gilles Tarjus, H. Azzouz · 1992 · The Journal of Chemical Physics
30. Chapter 88 Dislocation–Obstacle Interactions at the Atomic Level
    D. J. Bacon, Yuri N. Osetsky, David Rodney · 2009 · Dislocations in solids
31. The ELBA Force Field for Coarse-Grain Modeling of Lipid Membranes
    Mario Orsi, Jonathan W. Essex · 2011 · PLoS ONE
32. A potential model for methane in water describing correctly the solubility of the gas and the properties of the methane hydrate
    Hugh Docherty, Amparo Galindo, Carlos Vega, Eduardo Sanz · 2006 · The Journal of Chemical Physics
33. Molecular dynamics simulations of lattice thermal conductivity and spectral phonon mean free path of PbTe: Bulk and nanostructures
    Bo Qiu, Hua Bao, Gengqiang Zhang, Yue Wu, Xiulin Ruan · 2011 · Computational Materials Science
34. Effect of the attractive interactions on the phase behavior of the Gay–Berne liquid crystal model
    Enrique de Miguel, Elvira Martı́n del Rı́o, Julian T. Brown, Michael Patrick Allen · 1996 · The Journal of Chemical Physics
35. Discrete element modelling for process simulation in agriculture
    E. Tijskens, Herman Ramón, Josse De Baerdemaeker · 2003 · Journal of Sound and Vibration
36. Hessian-free low-mode conformational search for large-scale protein loop optimization: application to c-jun N-terminal kinase JNK3
    Istv�n Kolossv�ry, György Miklós Keserű · 2000 · Journal of Computational Chemistry
37. Solvent Effects from a Sequential Monte Carlo - Quantum Mechanical Approach
    Kaline Coutinho, Sylvio Canuto · 1997 · Advances in quantum chemistry
38. MCDOCK: A Monte Carlo simulation approach to the molecular docking problem
    Ming Liu, Shaomeng Wang · 1999 · Journal of Computer-Aided Molecular Design
39. Engineering a Molecular Model for Water Phase Equilibrium over a Wide Temperature Range
    Georgios C. Boulougouris, Ioannis G. Economou, Doros Nicolas Theodorou · 1998 · The Journal of Physical Chemistry B
40. Solvation dynamics in methanol: Experimental and molecular dynamics simulation studies
    Sandra J. Rosenthal, Ralph Jimenez, Graham R. Fleming, P. Vijaya Kumar, Mark Maroncelli · 1994 · Journal of Molecular Liquids
41. From silicon to RNA: The coming of age of ab initio molecular dynamics
    Michele Parrinello · 1997 · Solid State Communications
42. Molecular Simulation Study of Structural and Dynamic Properties of Mixed DPPC/DPPE Bilayers
    Sukit Leekumjorn, Amadeu K. Sum · 2006 · Biophysical Journal
43. Slip flow in graphene nanochannels
    Sridhar Kumar Kannam, Billy D. Todd, Jesper S. Hansen, Peter J. Daivis · 2011 · The Journal of Chemical Physics
44. Configurational temperature: Verification of Monte Carlo simulations
    B. D. Butler, Gary S. Ayton, Owen G. Jepps, Denis J. Evans · 1998 · The Journal of Chemical Physics
45. Adsorption mechanism of oil components on water-wet mineral surface: A molecular dynamics simulation study
    Jie Ping Zhong, Pan Wang, Yang Zhang, Youguo Yan, Songqing Hu, Jun Zhang · 2013 · Energy
46. Hydration Properties and Interlayer Organization of Water and Ions in Synthetic Na-Smectite with Tetrahedral Layer Charge. Part 2. Toward a Precise Coupling between Molecular Simulations and Diffraction Data
    Eric Ferrage, B. A. Sakharov, Laurent J. Michot, Alfred Delville, Allan Bauer, Bruno Lanson, Sylvain Grangeon, Gilles Frapper, Mónica Jiménez‐Ruiz, Gabriel Julio Cuello · 2011 · The Journal of Physical Chemistry C
47. Docosahexaenoic acid preserves visual function by maintaining correct disc morphology in retinal photoreceptor cells
    Hideo Shindou, Hideto Koso, Junko Sasaki, Hiroki Nakanishi, Hiroshi Sagara, Koh M. Nakagawa, Yoshikazu Takahashi, Daisuke Hishikawa, Yoshiko Iizuka‐Hishikawa, Fuyuki Tokumasu et al. · 2017 · Journal of Biological Chemistry
48. Polymer Adhesion: Seeking New Solutions for an Old Problem
    Guido Raos, Bruno Zappone · 2021 · Macromolecules
49. Simulation of the intermolecular vibrational spectra of liquid water and water clusters
    Wayne B. Bosma, Laurence E. Fried, Shaul Mukamel · 1993 · The Journal of Chemical Physics
50. Molecular Dynamics Study of Solid Thin-Film Thermal Conductivity
    Jennifer R. Lukes, Deyu Li, Xingang Liang, C. L. Tien · 2000 · ASME Journal of Heat and Mass Transfer
51. Solvation Effects and Driving Forces for Protein Thermodynamic and Kinetic Cooperativity: How Adequate is Native-centric Topological Modeling?
    Hüseyin Kaya, Hue Sun Chan · 2003 · Journal of Molecular Biology
52. New Force Field for Na Cations in Faujasite-Type Zeolites
    Eugenio Jaramillo, Scott M. Auerbach · 1999 · The Journal of Physical Chemistry B
53. Annular shear of cohesionless granular materials: From the inertial to quasistatic regime
    Georg Koval, Jean-Noël Roux, Alain Corfdir, François Chevoir · 2009 · Physical Review E
54. The thermal conductivity and thermal rectification of carbon nanotubes studied using reverse non-equilibrium molecular dynamics simulations
    Mohammad Alaghemandi, Elena A. Algaer, Michael C. Böhm, Florian Müller‐Plathe · 2009 · Nanotechnology
55. Nucleation and cavitation of spherical, cylindrical, and slablike droplets and bubbles in small systems
    Luis G. MacDowell, Vincent K. Shen, Jeffrey R. Errington · 2006 · The Journal of Chemical Physics
56. The properties of iron under core conditions from first principles calculations
    Lidunka Vočadlo, Dario Alfè, Michael J. Gillan, Geoffrey David Price · 2003 · Physics of The Earth and Planetary Interiors
57. Effects of particle asphericity on the macro- and micro-mechanical behaviors of granular assemblies
    Shiwei Zhao, Xiaowen Zhou · 2017 · Granular Matter
58. Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics
    Seyed Hossein Jamali, L. Wolff, Tim M. Becker, André Bardow, Thijs J. H. Vlugt, Othonas A. Moultos · 2018 · Journal of Chemical Theory and Computation
59. Efficient continuum model for simulating polymer blends and copolymers
    Gary S. Grest, Martin-D. Lacasse, Kurt Kremer, Anshu M. Gupta · 1996 · The Journal of Chemical Physics
60. Stopping of heavy ions in plasmas at strong coupling
    Günter Zwicknagel, Christian Toepffer, P.‐G. Reinhard · 1999 · Physics Reports
61. Phase transitions in adsorbed layers formed on crystals of square and rectangular surface lattice
    Andrzej Patrykiejew · 2000 · Surface Science Reports
62. Ions in water: The microscopic structure of a concentrated HCl solution
    A. Botti, Fabio Bruni, Silvia Imberti, Maria Antonietta Ricci, Alan K. Soper · 2004 · The Journal of Chemical Physics
63. Repulsive interatomic potentials calculated using Hartree-Fock and density-functional theory methods
    K. Nordlund, Nino Runeberg, Dage Sundholm · 1997 · Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms
64. A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models
    Michael D. Macedonia, Edward Joseph Maginn · 1999 · Molecular Physics
65. Representing protein and peptide structures with parallel-coordinates
    Oren M. Becker · 1997 · Journal of Computational Chemistry
66. Computational Dynamics of Multibody Systems: History, Formalisms, and Applications
    Peter Eberhard, Werner Schiehlen · 2006 · Journal of Computational and Nonlinear Dynamics
67. Aqueous solutions: state of the art in ab initio molecular dynamics
    Ali A. Hassanali, Jérôme Cuny, Vincenzo Verdolino, Michele Parrinello · 2014 · Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences
68. Molecular Dynamics Study of Polymer−Water Interaction in Hydrogels. 2. Hydrogen-Bond Dynamics
    Yoshinori Tamai, Hideki Tanaka, Kouichiro Nakanishi · 1996 · Macromolecules
69. First-principles molecular dynamics simulation of water dissociation on TiO2 (110)
    Philip J. D. Lindan, N. M. Harrison, Janusz M. Holender, Michael J. Gillan · 1996 · Chemical Physics Letters
70. Models of permeation in ion channels
    Serdar Kuyucak B, Olaf Sparre Andersen, Shin‐Ho Chung · 2001 · Reports on Progress in Physics
71. A theory of vibrational energy relaxation in liquids
    S. A. Egorov, James L. Skinner · 1996 · The Journal of Chemical Physics
72. Computer Simulations of Supercooled Liquids and Glasses ∗
    Walter Kob · 1998
73. Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling
    Nandou Lu, David A. Kofke · 2001 · The Journal of Chemical Physics
74. The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials
    Luca Larini, Lanyuan Lu, Gregory A. Voth · 2010 · The Journal of Chemical Physics
75. Effect of surface roughness on gas flow in microchannels by molecular dynamics simulation
    Bing Cao, Min Chen, Zeng-Yuan Guo · 2006 · International Journal of Engineering Science
76. Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data
    Sergey P. Verevkin, Dzmitry H. Zaitsau, Vladimir N. Emel′yanenko, Andrei V. Yermalayeu, Christoph H. Schick, Hongjun Liu, Edward Joseph Maginn, Safak Bulut, Ingo Krossing, Roland Kalb · 2013 · The Journal of Physical Chemistry B
77. Dynamics in a room-temperature ionic liquid: A computer simulation study of 1,3-dimethylimidazolium chloride
    B. Lokegowda Bhargava, Sundaram Balasubramanian · 2005 · The Journal of Chemical Physics
78. Effects of turbulence on the geometric collision rate of sedimenting droplets. Part 1. Results from direct numerical simulation
    Orlando Ayala, Bogdan J. Rosa, Lian‐Ping Wang, Wojciech W. Grabowski · 2008 · New Journal of Physics
79. Molecular Dynamics Study of the KcsA Potassium Channel
    Toby W. Allen, Serdar Kuyucak B, Shin‐Ho Chung · 1999 · Biophysical Journal
80. Systematic Multiscale Parameterization of Heterogeneous Elastic Network Models of Proteins
    Edward R. Lyman, Jim Pfaendtner, Gregory A. Voth · 2008 · Biophysical Journal
81. Modelling the nano-scale phenomena in condensed matter physics via computer-based numerical simulations
    Hashem Rafii‐Tabar · 2000 · Physics Reports
82. Stochastic theory of the classical molecular dynamics method
    Genri E. Norman, Vladimir Stegailov · 2013 · Mathematical Models and Computer Simulations
83. Molecular dynamics simulation using hard particles
    Michael Patrick Allen, Daan Frenkel, J. Talbot · 1989 · Computer Physics Reports
84. Molecular dynamics simulations of carbon nanotube-based gears
    Jie Han, Al Globus, Richard L. Jaffe, Glenn Deardorff · 1997 · Nanotechnology
85. First-principles modelling of Earth and planetary materials at high pressures and temperatures
    Michael J. Gillan, Dario Alfè, John P. Brodholt, Lidunka Vočadlo, Geoffrey David Price · 2006 · Reports on Progress in Physics
86. Fundamental differences between glassy dynamics in two and three dimensions
    Elijah Flenner, Grzegorz Szamel · 2015 · Nature Communications
87. Introductory Tutorials for Simulating Protein Dynamics with GROMACS
    Justin A. Lemkul · 2024 · The Journal of Physical Chemistry B
88. Computing induced charges in inhomogeneous dielectric media: Application in a Monte Carlo simulation of complex ionic systems
    Dezső Boda, Dirk Gillespie, Wolfgang Nonner, Douglas J. Henderson, Bob Eisenberg · 2004 · Physical Review E
89. Computer simulation of defects in ionic solids
    John H. Harding · 1990 · Reports on Progress in Physics
90. Molecular dynamics simulations of CCl4–H2O liquid–liquid interface with polarizable potential models
    Tsun-Mei Chang, Liem X. Dang · 1996 · The Journal of Chemical Physics
91. Analytical investigations of an electron–water molecule pseudopotential. II. Development of a new pair potential and molecular dynamics simulations
    László Túri, Daniel Borgis · 2002 · The Journal of Chemical Physics
92. Temperature dependence of hydrophobic interactions: A mean force perspective, effects of water density, and nonadditivity of thermodynamic signatures
    Seishi Shimizu, Hue Sun Chan · 2000 · The Journal of Chemical Physics
93. Applications of higher order composite factorization schemes in imaginary time path integral simulations
    Seogjoo Jang, Soonmin Jang, Gregory A. Voth · 2001 · The Journal of Chemical Physics
94. Perturbations of Native Membrane Protein Structure in Alkyl Phosphocholine Detergents: A Critical Assessment of NMR and Biophysical Studies
    Christophe J. Chipot, François Dehez, Jason R. Schnell, Nicole Zitzmann, Eva Pebay‐Peyroula, Laurent J. Catoire, Bruno Miroux, Edmund R.S. Kunji, Gianluigi Veglia, Timothy A. Cross et al. · 2018 · Chemical Reviews
95. Structure and carbonate orientation of vaterite (CaCO3)
    J. Wang, Udo Becker · 2009 · American Mineralogist
96. Computer Simulation of the 30-Nanometer Chromatin Fiber
    Gero Wedemann, Jörg Langowski · 2002 · Biophysical Journal
97. Generalized simulated annealing algorithms using Tsallis statistics: Application to conformational optimization of a tetrapeptide
    Ioan Andricioaei, John E. Straub · 1996 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
98. Theory of solutions in the energy representation. II. Functional for the chemical potential
    Nobuyuki Matubayasi, Masaru Nakahara · 2002 · The Journal of Chemical Physics
99. Molecular Dynamics Simulation of Self-Aggregation of Asphaltenes at an Oil/Water Interface: Formation and Destruction of the Asphaltene Protective Film
    Juan Liu, Ya‐Pu Zhao, Sili Ren · 2015 · Energy & Fuels
100. Detailed modeling of hydrodynamics, mass transfer and chemical reactions in a bubble column using a discrete bubble model
     Darmana, D., Deen, N.G., Kuipers, J.A.M. · 2005 · Chemical Engineering Science