Computer Simulation of Liquids

Cited by (1,031)

Items 701–800 of 1,031

1. Catalysis and corrosion: the theoretical surface-science context
   Catherine Stampfl, Maria Veronica Ganduglia-Pirovano, Karsten Reuter, Matthias Scheffler · 2002 · Surface Science
2. Peptoid nanosheets exhibit a new secondary-structure motif
   Ranjan V. Mannige, Thomas K. Haxton, Caroline Proulx, Ellen Jean Robertson, Alessia Battigelli, Glenn L. Butterfoss, Ronald N. Zuckermann, Stephen Whitelam · 2015 · Nature
3. Dynamic DNA nanotechnology: toward functional nanoscale devices
   Marcello DeLuca, Ze Shi, Carlos Ernesto Castro, Gaurav Arya · 2019 · Nanoscale Horizons
4. Thermodynamic and structural properties of model systems at solid-fluid coexistence
   Rupal Agrawal, David A. Kofke · 1995 · Molecular Physics
5. Atomistic Aspects of Crack Propagation in Brittle Materials: Multimillion Atom Molecular Dynamics Simulations
   Cindy L. Rountree, Rajiv K. Kalia, Elefterios Lidorikis, Aiichiro Nakano, L. Van Brutzel, Priya D. Vashishta · 2002 · Annual Review of Materials Research
6. Quantum diffusion in liquid water from ring polymer molecular dynamics
   Thomas F. Miller, David E. Manolopoulos · 2005 · The Journal of Chemical Physics
7. Nonadiabatic dynamics at metal surfaces: Independent-electron surface hopping
   Neil Shenvi, Sharani Roy, John C. Tully · 2009 · The Journal of Chemical Physics
8. An Ewald summation method for planar surfaces and interfaces
   Joseph Hautman, Michael Lawrence Klein · 1992 · Molecular Physics
9. A short description of DL_POLY
   William Richard Smith, Ilian T. Todorov · 2006 · Molecular Simulation
10. Molecular dynamics simulation of cationic complexation with natural organic matter
    Andrey G. Kalinichev, R. James Kirkpatrick · 2007 · European Journal of Soil Science
11. Applications of quantum Monte Carlo methods in condensed systems
    Jindřich Kolorenč, Luboš Mitáš · 2011 · Reports on Progress in Physics
12. A Computational Study of Molecular Diffusion and Dynamic Flow through Carbon Nanotubes
    Zugang Mao, Susan B. Sinnott · 2000 · The Journal of Physical Chemistry B
13. Characterizing elastic properties of carbon nanotubes/polyimide nanocomposites using multi-scale simulation
    Jia‐Lin Tsai, Shi Hua Tzeng, Yu‐Tsung Chiu · 2009 · Composites Part B Engineering
14. Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations
    Mathieu Bauchy, Hadrien Laubie, Mohammad Javad Abdolhosseini Qomi, Christian G. Hoover, Franz‐Josef Ulm, Roland J.‐M. Pellenq · 2015 · Journal of Non-Crystalline Solids
15. Atomistic Molecular Dynamics Simulation of Polydisperse Linear Polyethylene Melts
    Vagelis Harmandaris, Vlasis George Mavrantzas, Doros Nicolas Theodorou · 1998 · Macromolecules
16. Hybrid Atomistic–Continuum Formulations and the Moving Contact-Line Problem
    Nicolas G. Hadjiconstantinou · 1999 · Journal of Computational Physics
17. The total molecular dipole moment for liquid water
    Anna V. Gubskaya, Peter G. Kusalik · 2002 · The Journal of Chemical Physics
18. Can Water Polarizability Be Ignored in Hydrogen Bond Kinetics?
    Huafeng Xu, Harry A. Stern, B. J. Berne · 2002 · The Journal of Physical Chemistry B
19. Molecular simulation of CO2 adsorption in micro- and mesoporous carbons with surface heterogeneity
    Yangyang Liu, Jennifer L. Wilcox · 2012 · International Journal of Coal Geology
20. Single particle dynamics in ionic liquids of 1-alkyl-3-methylimidazolium cations
    Sérgio M. Urahata, Mauro C. C. Ribeiro · 2004 · The Journal of Chemical Physics
21. Effective temperature of active matter
    Davide Loi, Stefano Mossa, Leticia F. Cugliandolo · 2008 · Physical Review E
22. Modified nonequilibrium molecular dynamics for fluid flows with energy conservation
    Mark E. Tuckerman, Christopher J. Mundy, Sundaram Balasubramanian, Michael Lawrence Klein · 1997 · The Journal of Chemical Physics
23. Methods for molecular dynamics simulations of protein folding/unfolding in solution
    David A. C. Beck, Valerie Daggett · 2004 · Methods
24. Corrosion monitoring of mild steel in sulphuric acid solutions in presence of some thiazole derivatives – Molecular dynamics, chemical and electrochemical studies
    K.F. Khaled, Mohammed A. Amin · 2009 · Corrosion Science
25. Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water
    Nora Henriette de Leeuw, Stephen C. Parker · 1998 · Physical review. B, Condensed matter
26. Hydride Transfer in Liver Alcohol Dehydrogenase: Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion
    Salomon R. Billeter, Simon P. Webb, Pratul K. Agarwal, Tzvetelin D. Iordanov, Sharon Hammes‐Schiffer · 2001 · Journal of the American Chemical Society
27. Calculation of solid-liquid interfacial free energy: A classical nucleation theory based approach
    Xian-Ming Bai, Mo Li · 2006 · The Journal of Chemical Physics
28. Belief polarization is not always irrational.
    Alan Jern, Kai-min Kevin Chang, Charles Kemp · 2014 · Psychological Review
29. Carbon nanostructures for advanced composites
    Yanhong Hu, Olga A. Shenderova, Zushou Hu, Clifford W. Padgett, Donald W. Brenner · 2006 · Reports on Progress in Physics
30. Multiscale Coarse-Graining of Ionic Liquids
    Yanting Wang, Sergei Izvekov, Tianying Yan, Gregory A. Voth · 2005 · The Journal of Physical Chemistry B
31. Methods of Blood Flow Modelling
    Nikolay M. Bessonov, Adélia Sequeira, Sergey Sergeevich Simakov, Yu. Vassilevskii, Vitaly A Volpert · 2015 · Mathematical Modelling of Natural Phenomena
32. A quantum model for water: Equilibrium and dynamical properties
    John Lobaugh, Gregory A. Voth · 1997 · The Journal of Chemical Physics
33. How Fast Can Cracks Propagate?
    FARID FADLOW ABRAHAM, Huajian Gao · 2000 · Physical Review Letters
34. Aqueous solvation dynamics with a quantum mechanical Solute: Computer simulation studies of the photoexcited hydrated electron
    Benjamin J. Schwartz, Peter J. Rossky · 1994 · The Journal of Chemical Physics
35. Fluctuation formulas in molecular-dynamics simulations with the weak coupling heat bath
    Tetsuya Morishita · 2000 · The Journal of Chemical Physics
36. Accurate and Efficient Corrections for Missing Dispersion Interactions in Molecular Simulations
    Michael R. Shirts, David L. Mobley, John D. Chodera, Vijay S. Pande · 2007 · The Journal of Physical Chemistry B
37. Overview of polymer nanocomposites: Computer simulation understanding of physical properties
    Jinbo Zhao, Lili Wu, Chuanxing Zhan, Qian Shao, Zhanhu Guo, Liqun Zhang · 2017 · Polymer
38. Progress toward the computational discovery of new metal–organic framework adsorbents for energy applications
    Peyman Z. Moghadam, Yongchul G. Chung, Randall Q. Snurr · 2024 · Nature Energy
39. Proton transfer in hydrogen-bonded acid–base complexes in polar solvents
    Arnulf Staib, Daniel Borgis, James T. Hynes · 1995 · The Journal of Chemical Physics
40. One-Dimensional Cluster Growth and Branching Gels in Colloidal Systems with Short-Range Depletion Attraction and Screened Electrostatic Repulsion
    Francesco Sciortino, P. Tartaglia, Emanuela Zaccarelli · 2005 · The Journal of Physical Chemistry B
41. Dynamics of small molecules in dense polymers subject to thermal motion
    Andrei A. Gusev, Ulrich W. Suter · 1993 · The Journal of Chemical Physics
42. Molecular dynamics simulation of the transport of small molecules across a polymer membrane
    R. M. Sok, H. J. C. Berendsen, Wilfred F. Van Gunsteren A · 1992 · The Journal of Chemical Physics
43. Langevin dynamics simulations of early-stage polymer nucleation and crystallization
    C. Liu, Murugappan Muthukumar · 1998 · The Journal of Chemical Physics
44. Molecular dynamics simulation of an excess charge in water using mobile Gaussian orbitals
    Arnulf Staib, Daniel Borgis · 1995 · The Journal of Chemical Physics
45. Free molecular collision cross section calculation methods for nanoparticles and complex ions with energy accommodation
    Carlos Larriba‐Andaluz, Christopher J. Hogan · 2013 · Journal of Computational Physics
46. Sum Rules for the Quasi-Static and Visco-Elastic Response of Disordered Solids at Zero Temperature
    Anaël Lemaı̂tre, Craig Maloney · 2006 · Journal of Statistical Physics
47. Grand canonical Monte Carlo simulations of chain molecules: adsorption isotherms of alkanes in zeolites
    Berend Smit · 1995 · Molecular Physics
48. Historical review of computer simulation of radiation effects in materials
    K. Nordlund · 2019 · Journal of Nuclear Materials
49. corrfunc – a suite of blazing fast correlation functions on the CPU
    Manodeep Sinha, Lehman H. Garrison · 2019 · Monthly Notices of the Royal Astronomical Society
50. On the molecular mechanism of thermal diffusion in liquids
    Bjørn Hafskjold, Tamio Ikeshoji, Signe Kjelstrup · 1993 · Molecular Physics
51. Recent developments in the molecular modeling of diffusion in nanoporous materials
    David Dubbeldam, Randall Q. Snurr · 2007 · Molecular Simulation
52. Melting Curve of MgO from First-Principles Simulations
    Dario Alfè · 2005 · Physical Review Letters
53. The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution
    Thom Vreven, Benedetta Mennucci, Clarissa O. da Silva, Keiji Morokuma, Jacopo Tomasi · 2001 · The Journal of Chemical Physics
54. Cooling rate dependence of the glass transition temperature of polymer melts: Molecular dynamics study
    Joachim Buchholz, Wolfgang Paul, Fathollah Varnik, Kurt Binder · 2002 · The Journal of Chemical Physics
55. New-Generation Amber United-Atom Force Field
    Lijiang Yang, Chun-hu Tan, Meng‐Juei Hsieh, Junmei Wang, Yong Duan, Piotr Cieplak, James W. Caldwell, Peter A. Kollman, Ray Luo · 2006 · The Journal of Physical Chemistry B
56. A general equation of state for supercritical fluid mixtures and molecular dynamics simulation of mixture PVTX properties
    Zhenhao Duan, Nancy E. Moller, John H. Weare · 1996 · Geochimica et Cosmochimica Acta
57. Detailed Atomistic Simulation of a Polymer Melt/Solid Interface: Structure, Density, and Conformation of a Thin Film of Polyethylene Melt Adsorbed on Graphite
    Kostas Ch. Daoulas, Vagelis Harmandaris, Vlasis George Mavrantzas · 2005 · Macromolecules
58. SIMULATION OF DNA-NANOTUBE INTERACTIONS
    Huajian Gao, Yong Kong · 2004 · Annual Review of Materials Research
59. nMoldyn: A program package for a neutron scattering oriented analysis of molecular dynamics simulations
    Tomasz Róg, Krzysztof Murzyn, Konrad Hinsen, Gerald Reinhard Kneller · 2003 · Journal of Computational Chemistry
60. Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation
    David A. Kofke, Peter T. Cummings · 1997 · Molecular Physics
61. Communication: Shifted forces in molecular dynamics
    Søren Toxværd, Jeppe C. Dyre · 2011 · The Journal of Chemical Physics
62. On the application of a discrete model to the fracture process of cohesive granular materials
    Gian Antonio D’Addetta, Ferenc Kun, Ekkehard Ramm · 2002 · Granular Matter
63. Experimentally validated computations of flow, mixing and segregation of non-cohesive grains in 3D tumbling blenders
    Maher Moakher, Troy Shinbrot, Fernando J. Muzzio · 2000 · Powder Technology
64. Monte Carlo simulations of Wyoming sodium montmorillonite hydrates
    Martı́n Chávez-Páez, Kevin Van Workum, L. de Pablo, J. J. de Pablo · 2001 · The Journal of Chemical Physics
65. Dynamic simulation of freely draining flexible polymers in steady linear flows
    Patrick S. Doyle, Eric S. G. Shaqfeh, Alice P. Gast · 1997 · Journal of Fluid Mechanics
66. Inverse optimization techniques for targeted self-assembly
    Salvatore Torquato A · 2009 · Soft Matter
67. Nonlinear counterion screening in colloidal suspensions
    Hartmut Löwen, Jean-Pierre Hansen, Paul Anthony Madden · 1993 · The Journal of Chemical Physics
68. Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations
    Johan �Qvist, H. Schober, Bertil Halle · 2011 · The Journal of Chemical Physics
69. Expanded grand canonical and Gibbs ensemble Monte Carlo simulation of polymers
    Fernando A. Escobedo, Juan J. de Pablo · 1996 · The Journal of Chemical Physics
70. Conformational Dynamics of Trialanine in Water. 2. Comparison of AMBER, CHARMM, GROMOS, and OPLS Force Fields to NMR and Infrared Experiments
    Mu, Daniel S. Kosov, Gerhard Stock · 2003 · The Journal of Physical Chemistry B
71. Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice
    Haibo B. Yu, Wilfred F. Van Gunsteren A · 2004 · The Journal of Chemical Physics
72. Dielectric constant of water at high electric fields: Molecular dynamics study
    In‐Chul Yeh, Max L. Berkowitz · 1999 · The Journal of Chemical Physics
73. Dense flows of cohesive granular materials
    PIERRE G. ROGNON, Jean-Noël Roux, Mohamed Naaïm, François Chevoir · 2008 · Journal of Fluid Mechanics
74. Combined ab initio/empirical approach for optimization of Lennard–Jones parameters
    Daxu Yin, Alexander D. MacKerell · 1998 · Journal of Computational Chemistry
75. Ultra-strong bio-glue from genetically engineered polypeptides
    Chao Ma, Jing Sun, Bo Li, Yang Feng, Yao Sun, Li Xiang, Baiheng Wu, Lingling Xiao, Baimei Liu, Vladislav S. Petrovskii et al. · 2021 · Nature Communications
76. Molecular association between water and dimethyl sulfoxide in solution: A molecular dynamics simulation study
    Ivana Aparecida Borin, Munir S. Skaf · 1999 · The Journal of Chemical Physics
77. Effects of background cations on the fouling of polyethersulfone membranes by natural organic matter: Experimental and molecular modeling study
    Won-Young Ahn, Andrey G. Kalinichev, Mark M. Clark · 2007 · Journal of Membrane Science
78. First-Principles Calculation of Transport Coefficients
    Dario Alfè, Michael J. Gillan · 1998 · Physical Review Letters
79. Molecular Dynamics Simulation Study of Self-Assembled Monolayers of Alkanethiol Surfactants on Spherical Gold Nanoparticles
    Pradip Kr. Ghorai, Sharon C. Glotzer · 2007 · The Journal of Physical Chemistry C
80. Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures
    Daniele Coslovich, Giorgio Pastore · 2007 · The Journal of Chemical Physics
81. Electrochemical investigation and modeling of corrosion inhibition of aluminum in molar nitric acid using some sulphur-containing amines
    K.F. Khaled · 2010 · Corrosion Science
82. Highly Cross-Linked Epoxy Resins: An Atomistic Molecular Dynamics Simulation Combined with a Mapping/Reverse Mapping Procedure
    Павел Вячеславович Комаров, Chiu Yu-Tsung, Chen Shih-Ming, Pavel G. Khalatur, P. Reineker · 2007 · Macromolecules
83. Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model
    Karl T. Debiec, David S. Cerutti, Lewis R. Baker, Angela M. Gronenborn, David Andrew Case, Lillian T. Chong · 2016 · Journal of Chemical Theory and Computation
84. Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far
    Alper T. Celebi, Seyed Hossein Jamali, André Bardow, Thijs J. H. Vlugt, Othonas A. Moultos · 2020 · Molecular Simulation
85. Freezing/melting phenomena for Lennard-Jones methane in slit pores: A Monte Carlo study
    Minoru T. Miyahara, Keith E. Gubbins · 1997 · The Journal of Chemical Physics
86. Time reversible and symplectic integrators for molecular dynamics simulations of rigid molecules
    Hiqmet Kamberaj, Robert J. Low, Maureen P. Neal · 2005 · The Journal of Chemical Physics
87. Validation of molecular dynamics simulation
    Wilfred F. Van Gunsteren A, Alan Edward Mark · 1998 · The Journal of Chemical Physics
88. Atomistic Simulation of Aging and Rejuvenation in Glasses
    Marcel Utz, Pablo G. Debenedetti, Frank H. Stillinger · 2000 · Physical Review Letters
89. Point defect movement and annealing in collision cascades
    K. Nordlund, Robert S. Averback · 1997 · Physical review. B, Condensed matter
90. Equation of state of the H2O, CO2, and H2O–CO2 systems up to 10 GPa and 2573.15K: Molecular dynamics simulations with ab initio potential surface
    Zhenhao Duan, Zhigang Zhang · 2006 · Geochimica et Cosmochimica Acta
91. A growing bacterial colony in two dimensions as an active nematic
    Dario Dell’Arciprete, Matthew L. Blow, Aidan T. Brown, Fred Farrell, Juho S. Lintuvuori, Alexander McVey, Davide Marenduzzo, Wilson C. K. Poon · 2018 · Nature Communications
92. Multiscale modeling of soft matter: scaling of dynamics
    Dominik Fritz, Konstantin Koschke, Vagelis Harmandaris, Nico F. A. van der Vegt, Kurt Kremer · 2011 · Physical Chemistry Chemical Physics
93. An efficient statistically converged average configuration for solvent effects
    Kaline Coutinho, Herbert C. Georg, Tertius Lima Fonseca, Valdemir Ludwig, Sylvio Canuto · 2007 · Chemical Physics Letters
94. Constant-Pressure Molecular Dynamics Investigation of Cholesterol Effects in a Dipalmitoylphosphatidylcholine Bilayer
    Kechuan Tu, Michael Lawrence Klein, Douglas J. Tobias · 1998 · Biophysical Journal
95. Explosive Boiling of Water Films Adjacent to Heated Surfaces: A Microscopic Description
    Yusheng Dou, Leonid V. Zhigilei, Nicholas Winograd, Barbara J. Garrison · 2001 · The Journal of Physical Chemistry A
96. Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure
    Jean‐Philip Piquemal, L. Perera, Gerardo Andrés Cisneros, Pengyu Y. Ren, Lee G. Pedersen, Thomas A. Darden · 2006 · The Journal of Chemical Physics
97. Theoretical and computational hierarchical nanomechanics of protein materials: Deformation and fracture
    Markus J. Buehler, Sinan Keten, Theodor Ackbarow · 2008 · Progress in Materials Science
98. A Stochastic Algorithm for the Isobaric–Isothermal Ensemble with Ewald Summations for All Long Range Forces
    Michele Di Pierro, Ron Elber, Benedict Leimkuhler · 2015 · Journal of Chemical Theory and Computation
99. Application of Wertheim's thermodynamic perturbation theory to dipolar hard sphere chains
    Prasanna K. Jog, Walter G. Chapman · 1999 · Molecular Physics
100. Calculations on folding of segment B1 of streptococcal protein G 1 1Edited by F. Cohen
     Felix B. Sheinerman, Charles L Brooks · 1998 · Journal of Molecular Biology