Computer Simulation of Liquids

Cited by (1,031)

Items 501–600 of 1,031

1. Density functional theory
   Henry Chermette · 1998 · Coordination Chemistry Reviews
2. Quantum Monte Carlo studies of vibrational states in molecules and clusters
   Martin A. Suhm, R.O. Watts · 1991 · Physics Reports
3. Fluid vesicles with viscous membranes in shear flow.
   H. Noguchi, G. Gompper · 2004 · Physical Review Letters
4. Phase diagram of hard spheres confined between two parallel plates
   Matthias Schmidt, Hartmut Löwen · 1997 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
5. Molecular Dynamics Study of Polymer−Water Interaction in Hydrogels. 1. Hydrogen-Bond Structure
   Yoshinori Tamai, Hideki Tanaka, Kouichiro Nakanishi · 1996 · Macromolecules
6. Integral equation theory description of phase equilibria in classical fluids
   C. Caccamo · 1996 · Physics Reports
7. Entropy-Mediated Patterning of Surfactant-Coated Nanoparticles and Surfaces
   Chetana Singh, Pradip Kumar Ghorai, Mark A. Horsch, Alicia M. Jackson, Ronald G. Larson, Francesco Stellacci, Sharon C. Glotzer · 2007 · Physical Review Letters
8. Multiscale modeling of emergent materials: biological and soft matter
   Teemu J. Murtola, Alex Bunker, Ilpo Vattulainen, Markus Deserno, Mikko Karttunen · 2009 · Physical Chemistry Chemical Physics
9. Multiscale modelling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges
   Alejandro A. Franco · 2013 · RSC Advances
10. Mechanisms of grain growth in nanocrystalline fcc metals by molecular-dynamics simulation
    Andrew J. Haslam, Simon Robert Phillpot, D. Wolf, Dorel Moldovan, H. Gleiter · 2001 · Materials Science and Engineering A
11. Grain-size dependent mechanical behavior of nanocrystalline metals
    Eric N. Hahn, Marc A. Meyers · 2015 · Materials Science and Engineering A
12. Self Healing Materials
    Stefan Luding, Akke S. J. Suiker, I. Kadashevich, Sybrand van der Zwaag · 2007 · Springer series in materials science
13. Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions
    Eckhard Spohr · 1997 · The Journal of Chemical Physics
14. Molecular Dynamics Simulations of Ionic Liquids: Cation and Anion Dependence of Self-Diffusion Coefficients of Ions
    Seiji Tsuzuki, Wataru Shinoda, Hiroaki Saito, Masuhiro Mikami, Hiroyuki Tokuda, Masayoshi Watanabe · 2009 · The Journal of Physical Chemistry B
15. Mother- and Father-Reported Reactions to Children’s Negative Emotions: Relations to Young Children’s Emotional Understanding and Friendship Quality
    Nancy L. McElwain, Amy G. Halberstadt, Brenda L. Volling · 2007 · Child Development
16. Molecular dynamics study of the stress–strain behavior of carbon-nanotube reinforced Epon 862 composites
    Ronghua Zhu, Ernian Pan, Ajit Kumar Roy · 2006 · Materials Science and Engineering A
17. Simulation study on the relationship between a high resolution αs-plot and the pore size distribution for activated carbon
    Norihiko Setoyama, Takaomi Suzuki, Katsumi Kaneko · 1998 · Carbon
18. A method for the direct calculation of chemical potentials for dense chain systems
    Jörn Ilja Siepmann · 1990 · Molecular Physics
19. Computing the Field in Proteins and Channels
    Bob Eisenberg · 1996 · The Journal of Membrane Biology
20. Developing a Dynamic Pharmacophore Model for HIV-1 Integrase
    Heather A. Carlson, Kevin M. Masukawa, Kathleen Rubins, Fredric D. Bushman, William L. Jorgensen, Roberto Dias Lins, James M. Briggs, James Andrew McCammon · 2000 · Journal of Medicinal Chemistry
21. Unified study of glass and jamming rheology in soft particle systems
    Atsushi Ikeda, Ludovic Berthier, Peter Sollich A · 2012 · Physical Review Letters
22. Scalable integration of hybrid high-κ dielectric materials on two-dimensional semiconductors
    Yongshan Xu, Teng Liu, Kailang Liu, Yinghe Zhao, Lei Liu, Penghui Li, Anmin Nie, Lixin Liu, Jun Yu, Xinliang Feng et al. · 2023 · Nature Materials
23. Representability problems for coarse-grained water potentials
    Margaret E. Johnson, Teresa L. Head-Gordon, Ard A. Louis · 2007 · The Journal of Chemical Physics
24. Symplectic Numerical Integrators in Constrained Hamiltonian Systems
    Benedict Leimkuhler, Robert D. Skeel · 1994 · Journal of Computational Physics
25. Biased Sampling of Nonequilibrium Trajectories: Can Fast Switching Simulations Outperform Conventional Free Energy Calculation Methods?
    Harald Oberhofer, Christoph Dellago A, Phillip L. Geissler · 2005 · The Journal of Physical Chemistry B
26. Stress calculation in atomistic simulations of perfect and imperfect solids
    J. Cormier, Jeffrey M. Rickman, Terry J. Delph · 2001 · Journal of Applied Physics
27. Principles for Integrative Structural Biology Studies
    Michael P. Rout, Andrej Šali · 2019 · Cell
28. Density, structure, and dynamics of water: The effect of van der Waals interactions
    Jue Wang, Román Pérez, Guillermo, José M. Soler, Emilio Artacho, Mariví Fernández-Serra · 2011 · LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Científicas)
29. Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the Amber Molecular Dynamics Package
    Gustavo de Miranda Seabra, Ross C. Walker, Marcus Elstner, David Andrew Case, Adrián E. Roitberg · 2007 · The Journal of Physical Chemistry A
30. Dynamical simulations of nonequilibrium processes — Heat flow and the Kapitza resistance across grain boundaries
    Amitesh Maiti, Gerald Dennis Mahan, Sokrates T. Pantelides · 1997 · Solid State Communications
31. Importance of Micellar Kinetics in Relation to Technological Processes
    Alexander Patist, James R. Kanicky, Pavan K. Shukla, Dinesh Ochhavlal Shah · 2002 · Journal of Colloid and Interface Science
32. Structure and Dynamics of Zeolites Investigated by Molecular Dynamics
    Pierfranco Demontis, Giuseppe B. Suffritti · 1997 · Chemical Reviews
33. Semiclassical-limit molecular dynamics on multiple electronic surfaces
    Craig C. Martens, Jian‐Yun Fang · 1997 · The Journal of Chemical Physics
34. Radial segregation of granular mixtures in rotating cylinders
    Devang Vipin Khakhar, Joseph J. McCarthy, Julio M. Ottino · 1997 · Physics of Fluids
35. AB INITIO SIMULATIONS FOR MATERIAL PROPERTIES ALONG THE JUPITER ADIABAT
    Martin French, Andreas Becker, Winfried Lorenzen, Nadine Nettelmann, Mandy Bethkenhagen, Johannes Wicht, R. Redmer · 2012 · The Astrophysical Journal Supplement Series
36. Symplectic analytically integrable decomposition algorithms: classification, derivation, and application to molecular dynamics, quantum and celestial mechanics simulations
    I. P. Omelyan, I. M. Mryglod, R. Folk · 2003 · Computer Physics Communications
37. Effect of Undulations on Surface Tension in Simulated Bilayers
    ‪Siewert J. Marrink, Alan Edward Mark · 2001 · The Journal of Physical Chemistry B
38. Phase behavior of two-dimensional hard rod fluids
    Martin A. Bates, Daan Frenkel · 2000 · The Journal of Chemical Physics
39. The shape of a long leaf
    Haiyi Liang, L. Mahadevan · 2009 · Proceedings of the National Academy of Sciences
40. Blue Gene: A vision for protein science using a petaflop supercomputer
    Frances E. Allen, George S. Almasi, Wanda Andreoni, D.K. Beece, B. J. Berne, A. A. Bright, José R. Brunheroto, Călin Caşcaval, José G. Castaños, P. Coteus et al. · 2001 · IBM Systems Journal
41. Advances and applications in the F IREBALL ab initio tight‐binding molecular‐dynamics formalism
    James P. Lewis, Pavel Jelı́nek, José Ortega, Alexander A. Demkov, Daniel G. Trabada, Barry J. Haycock, Hao Wang, Gary B. Adams, John K. Tomfohr, E. Abad et al. · 2011 · physica status solidi (b)
42. Ultrafast X-ray Diffraction of Transient Molecular Structures in Solution
    Hyotcherl Ihee, Maciej Lorenc, Tae Kyu Kim, Qingyu Kong, Marco Cammarata, J. H. Lee, S. Bratos, Michaël Wulff · 2005 · Science
43. Predictive modeling of nanoindentation-induced homogeneous dislocation nucleation in copper
    Ting Zhu · 2003 · Journal of the Mechanics and Physics of Solids
44. Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation
    Alberto Striolo, Ariel A. Chialvo, Keith E. Gubbins, Peter T. Cummings · 2005 · The Journal of Chemical Physics
45. Modeling of graphene–polymer interfacial mechanical behavior using molecular dynamics
    Amnaya P. Awasthi, Dimitris C. Lagoudas, Daniel C. Hammerand · 2008 · Modelling and Simulation in Materials Science and Engineering
46. Comparison of Protein Force Fields for Molecular Dynamics Simulations
    Olgun Guvench, Alexander D. MacKerell · 2008 · Methods in molecular biology
47. Fast-growth thermodynamic integration: Error and efficiency analysis
    G. Hummer · 2001 · The Journal of Chemical Physics
48. New method to analyze simulations of activated processes
    Jan Wedekind, Reinhard Strey, David Reguera · 2007 · The Journal of Chemical Physics
49. From hydrophobic to hydrophilic behaviour: A simulation study of solvation entropy and free energy of simple solutes
    Ruth Marion Lynden-Bell, Jayendran C. Rasaiah · 1997 · The Journal of Chemical Physics
50. Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic Ethers
    Igor V. Vorobyov, Victor M. Anisimov, Shannon N. Greene, Richard M. Venable, Adam Moser, Richard W. Pastor, Alexander D. MacKerell · 2007 · Journal of Chemical Theory and Computation
51. Vibrational energy relaxation of HOD in liquid D2O
    Rossend Rey, James T. Hynes · 1996 · The Journal of Chemical Physics
52. Amyloid β‐protein monomer structure: A computational and experimental study
    Andrij Baumketner, Summer L. Bernstein, Thomas Wyttenbach, Gal Bitan, David B. Teplow, Michael T. Bowers, Joan‐Emma Shea · 2006 · Protein Science
53. Heat Transfer between Two Nanoparticles Through Near Field Interaction
    Gilberto Domingues, Sebastian G. Volz, Karl Joulain, Jean‐Jacques Greffet · 2005 · Physical Review Letters
54. Discrete element simulations of dense packings and heaps made of spherical and non-spherical particles
    Hans‐Georg Matuttis, Stefan Luding, Hans Jürgen Herrmann · 2000 · Powder Technology
55. Molecular-dynamics study of structure II hydrogen clathrates
    Saman Alavi, John A. Ripmeester, Dennis D. Klug · 2005 · The Journal of Chemical Physics
56. DETERMINATION OF PHASE DIAGRAMS VIA COMPUTER SIMULATION: METHODOLOGY AND APPLICATIONS TO WATER, ELECTROLYTES AND PROTEINS.
    Carlos Vega, Eduardo Sanz, J. L. F. Abascal, Eva G. Noya · 2012
57. SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide
    Carlos Avendaño, Thomas Lafitte, Amparo Galindo, Claire S. Adjiman, George Jackson, Erich A. Müller · 2011 · The Journal of Physical Chemistry B
58. Stabilizing nanocrystalline materials with dopants
    Paul C. Millett, R. Panneer Selvam, Ashok Saxena · 2007 · Acta Materialia
59. Computer modelling of the surface tension of the gas–liquid and liquid–liquid interface
    Aziz Ghoufi, Patrice Malfreyt, Dominic J. Tildesley · 2016 · Chemical Society Reviews
60. Effect of particle size distribution on the polarity of triboelectric charging in granular insulator systems
    Daniel J. Lacks, Artem Levandovsky · 2006 · Journal of Electrostatics
61. Thermal transport in graphene and effects of vacancy defects
    Hengji Zhang, Geunsik Lee, K. Cho · 2011 · Physical Review B
62. Isothermal-isobaric molecular dynamics simulations with Monte Carlo volume sampling
    Kim-Hung Chow, David M. Ferguson · 1995 · Computer Physics Communications
63. Growth, geometry, and mechanics of a blooming lily
    Haiyi Liang, L. Mahadevan · 2011 · Proceedings of the National Academy of Sciences
64. Extension and generalization of the Gay-Berne potential
    Douglas J. Cleaver, CHRISTOPHER M. CARE, Michael Patrick Allen, Maureen P. Neal · 1996 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
65. Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge
    Jochen S. Hub, Bert L. de Groot, Helmut Grubmüller, Gerrit Groenhof · 2013 · Journal of Chemical Theory and Computation
66. Thermal conductivity enhancement of paraffins by increasing the alignment of molecules through adding CNT/graphene
    Hasan Babaei, Pawel Keblinski, J. M. Khodadadi · 2012 · International Journal of Heat and Mass Transfer
67. Transport coefficients of a mesoscopic fluid dynamics model
    N. Kikuchi, C. M. Pooley, J. F. Ryder, Julia M. Yeomans · 2003 · The Journal of Chemical Physics
68. Monte Carlo investigations of a Gay—Berne liquid crystal
    Roberto Berardi, Andrew P. J. Emerson, Claudio Zannoni A · 1993 · Journal of the Chemical Society Faraday Transactions
69. A review on common adsorbents for acid gases removal: Focus on biochar
    Hanieh Bamdad, Kelly Hawboldt, Stephanie MacQuarrie · 2017 · Renewable and Sustainable Energy Reviews
70. Neurotoxic effects of thioflavin S-positive amyloid deposits in transgenic mice and Alzheimer’s disease
    Urbanc, B., Cruz, L., Le, R., Sanders, J., Ashe, K. Hsiao, Duff, K., Stanley, H. E., Irizarry, M. C., Hyman, B. T. · 2002 · Proceedings of the National Academy of Sciences
71. Robust and efficient configurational molecular sampling via Langevin dynamics
    Benedict Leimkuhler, Charles Matthews · 2013 · The Journal of Chemical Physics
72. High-energy collision cascades in tungsten: Dislocation loops structure and clustering scaling laws
    Andrea E. Sand, S. L. Dudarev, K. Nordlund · 2013 · Europhysics Letters (EPL)
73. Hydrogen bonding in liquid alcohols: a computer simulation study
    Joan Àngel Padró, Leonor Saiz, E. Guàrdia · 1997 · Journal of Molecular Structure
74. An Iterative PPPM Method for Simulating Coulombic Systems on Distributed Memory Parallel Computers
    Joost V. L. Beckers, Chris Lowe, Simon W. de Leeuw · 1998 · Molecular Simulation
75. Molecular Simulation Studies of CO2Adsorption by Carbon Model Compounds for Carbon Capture and Sequestration Applications
    Yangyang Liu, Jennifer L. Wilcox · 2012 · Environmental Science & Technology
76. Simulation of Asphaltene Aggregation through Molecular Dynamics: Insights and Limitations
    Thomas Fraser Headen, Edo Sicco Boek, George Jackson, Tim S. Totton, Erich A. Müller · 2017 · Energy & Fuels
77. Why are aromatic compounds more soluble than aliphatic compounds in dimethylimidazolium ionic liquids? A simulation study
    Christof G. Hanke, A. Johansson, Jason Brian Harper, Ruth Marion Lynden-Bell · 2003 · Chemical Physics Letters
78. Characterizing mechanical properties of graphite using molecular dynamics simulation
    Jia‐Lin Tsai, Jie-Feng Tu · 2009 · Materials & Design (1980-2015)
79. Thermodynamics, structure, and dynamics of water confined between hydrophobic plates
    Pradeep Kumar, Sergey V. Buldyrev, Francis W. Starr, Nicolás Giovambattista, Eugene Stanley · 2005 · Physical Review E
80. Practical evaluation of condensed phase quantum correlation functions: A Feynman–Kleinert variational linearized path integral method
    Jens Aage Poulsen, Gunnar Nyman, Peter J. Rossky · 2003 · The Journal of Chemical Physics
81. Hydration of Enzyme in Nonaqueous Media Is Consistent with Solvent Dependence of Its Activity
    Lu Yang, Jonathan S. Dordick, Shekhar Garde · 2004 · Biophysical Journal
82. Solution of three-dimensional reference interaction site model and hypernetted chain equations for simple point charge water by modified method of direct inversion in iterative subspace
    Andriy Kovalenko, Seiichiro Ten‐no, Fumio Hirata · 1999 · Journal of Computational Chemistry
83. Direct observation of Bin/amphiphysin/Rvs (BAR) domain-induced membrane curvature by means of molecular dynamics simulations
    Philip D. Blood, Gregory A. Voth · 2006 · Proceedings of the National Academy of Sciences
84. Computational materials: Multi-scale modeling and simulation of nanostructured materials
    Thomas Gates, Gregory M. Odegard, S. J. V. Frankland, Thomas C. Clancy · 2005 · Composites Science and Technology
85. A transferable electrostatic map for solvation effects on amide I vibrations and its application to linear and two-dimensional spectroscopy
    Thomas L. C. Jansen, Jasper Knoester · 2006 · The Journal of Chemical Physics
86. Molecular dynamics study on the equilibrium magnetization properties and structure of ferrofluids
    Zuowei Wang, Christian Holm, Hanns Walter Müller · 2002 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
87. A Grand Canonical Monte Carlo–Brownian Dynamics Algorithm for Simulating Ion Channels
    Wonpil Im, Stefan Seefeld, Benoı̂t Roux · 2000 · Biophysical Journal
88. Space in systems biology of signaling pathways – towards intracellular molecular crowding in silico
    Kouichi Takahashi, Satya N.V. Arjunan, Masaru Tomita · 2005 · FEBS Letters
89. Viscosity calculations of n -alkanes by equilibrium molecular dynamics
    Maurizio Mondello, Gary S. Grest · 1997 · The Journal of Chemical Physics
90. Comprehensive study of the vapour–liquid coexistence of the truncated and shifted Lennard–Jones fluid including planar and spherical interface properties
    Jadran Vrabec, Gaurav Kumar Kedia, Guido Fuchs, Hans Hasse · 2006 · Molecular Physics
91. Mapping Atomistic to Coarse-Grained Polymer Models Using Automatic Simplex Optimization To Fit Structural Properties
    Dirk Reith, H. Meyer, Florian Müller‐Plathe · 2001 · Macromolecules
92. Equilibrium Sampling in Biomolecular Simulations
    Daniel M. Zuckerman · 2011 · Annual Review of Biophysics
93. Time‐reversible always stable predictor–corrector method for molecular dynamics of polarizable molecules
    Jiřı́ Kolafa · 2003 · Journal of Computational Chemistry
94. Computer simulations of liquid silica: Equation of state and liquid–liquid phase transition
    Ivan Saika‐Voivod, Francesco Sciortino, Peter H. Poole · 2000 · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
95. A dynamic model for the allosteric mechanism of GroEL 1 1Edited by A. Fersht
    Jianpeng Ma, Paul B. Sigler, Zhaohui Xu, Martin Karplus · 2000 · Journal of Molecular Biology
96. Reactive canonical Monte Carlo
    J. Karl Johnson, Athanassios Z. Panagiotopoulos, Keith E. Gubbins · 1994 · Molecular Physics
97. Interfacial mobility scale determines the scale of collective motion and relaxation rate in polymer films
    Paul Z. Hanakata, Jack F. Douglas, Francis W. Starr · 2014 · Nature Communications
98. DEM-based models for the mixing of granular materials
    François Bertrand, L.-A. Leclaire, G. Levecque · 2005 · Chemical Engineering Science
99. On the Truncation of Long-Range Electrostatic Interactions in DNA
    Jan Norberg, Lennart Nilsson · 2000 · Biophysical Journal
100. The effect of nanoparticle shape on polymer‐nanocomposite rheology and tensile strength
     Scott T. Knauert, Jack F. Douglas, Francis W. Starr · 2007 · Journal of Polymer Science Part B Polymer Physics