Computer Simulation of Liquids

Cited by (1,031)

Items 1,001–1,031 of 1,031

1. Molecular modeling of protein materials: case study of elastin
   Tarakanova, Anna, Buehler, Markus J · 2013 · Modelling and Simulation in Materials Science and Engineering
2. Microstructure of Catalyst Layers in PEM Fuel Cells Redefined: A Computational Approach
   Malek, Kourosh, Mashio, Tetsuya, Eikerling, Michael · 2011 · Electrocatalysis
3. Osmolyte Trimethylamine-N-Oxide Does Not Affect the Strength of Hydrophobic Interactions: Origin of Osmolyte Compatibility
   Athawale, Manoj V., Dordick, Jonathan S., Garde, Shekhar · 2005 · Biophysical Journal
4. Molecular simulation of the transition from liquidlike to solidlike behavior in complex fluids confined to nanoscale gaps
   Cui, S. T., Cummings, P. T., Cochran, H. D. · 2001 · The Journal of Chemical Physics
5. A general-purpose coarse-grained molecular dynamics program
   Aoyagi, Takeshi, Sawa, Fumio, Shoji, Tatsuya, Fukunaga, Hiroo, Takimoto, Jun-ichi, Doi, Masao · 2002 · Computer Physics Communications
6. Coarse graining of nonbonded inter-particle potentials using automatic simplex optimization to fit structural properties
   Meyer, Hendrik, Biermann, Oliver, Faller, Roland, Reith, Dirk, Müller-Plathe, Florian · 2000 · The Journal of Chemical Physics
7. Automatic coarse graining of polymers
   Faller, Roland · 2004 · Polymer
8. Properties of cell death models calibrated and compared using Bayesian approaches
   Eydgahi, Hoda, Chen, William W, Muhlich, Jeremy L, Vitkup, Dennis, Tsitsiklis, John N, Sorger, Peter K · 2013 · Molecular Systems Biology
9. Molecular dynamics simulation of linear polyethylene blends: Effect of molar mass bimodality on topological characteristics and mechanical behavior
   Moyassari, Ali, Gkourmpis, Thomas, Hedenqvist, Mikael S., Gedde, Ulf W. · 2019 · Polymer
10. Rod-like colloids and polymers in shear flow: A multi-particle-collision dynamics study
    Winkler, R G, Mussawisade, K, Ripoll, M, Gompper, G · 2004 · Journal of Physics: Condensed Matter
11. Topological entanglement length in polymer melts and nanocomposites by a DPD polymer model
    Karatrantos, Argyrios, Clarke, Nigel, Composto, Russell J., Winey, Karen I. · 2013 · Soft Matter
12. Structure, dimensions, and entanglement statistics of long linear polyethylene chains
    Foteinopoulou, Katerina, Karayiannis, Nikos Ch., Laso, Manuel, Kröger, Martin · 2009 · The Journal of Physical Chemistry B
13. Primitive chain network study on uncrosslinked and crosslinked cis-polyisoprene polymers
    Li, Ying, Kröger, Martin, Liu, Wing Kam · 2011 · Polymer
14. Extended ensemble molecular dynamics method for constant strain rate uniaxial deformation of polymer systems
    Yang, Liu, Srolovitz, David J., Yee, Albert F. · 1997 · The Journal of Chemical Physics
15. Thermomechanical properties of the WCA–Lennard-Jones model system in its fluid and solid states
    Hess, Siegfried, Kröger, Martin, Voigt, Harald · 1998 · Physica A: Statistical Mechanics and its Applications
16. Hierarchical simulation approach to structure and dynamics of polymers
    Uhlherr, Alfred, Theodorou, Doros N · 1998 · Current Opinion in Solid State and Materials Science
17. Scale-Free Static and Dynamical Correlations in Melts of Monodisperse and Flory-Distributed Homopolymers: A Review of Recent Bond-Fluctuation Model Studies
    Wittmer, J. P., Cavallo, A., Xu, H., Zabel, J. E., Polińska, P., Schulmann, N., Meyer, H., Farago, J., Johner, A., Obukhov, S. P. et al. · 2011 · Journal of Statistical Physics
18. Multiscale modeling of coarse-grained macromolecular liquids
    McCarty, J., Lyubimov, I. Y., Guenza, M. G. · 2009 · The Journal of Physical Chemistry B
19. Probing Structural Defects in MOFs Using Water Stability
    Jamdade, Shubham, Yu, Zhenzi, Boulfelfel, Salah Eddine, Cai, Xuqing, Thyagarajan, Raghuram, Fang, Hanjun, Sholl, David S. · 2024 · The Journal of Physical Chemistry C
20. Confinement Effects on Carbon Dioxide Methanation: A Novel Mechanism for Abiotic Methane Formation
    Le, Thu, Striolo, Alberto, Turner, C. Heath, Cole, David R. · 2017 · Scientific Reports
21. Anergy in self-directed B lymphocytes: A statistical mechanics perspective
    Agliari, Elena, Barra, Adriano, Del Ferraro, Gino, Guerra, Francesco, Tantari, Daniele · 2015 · Journal of Theoretical Biology
22. Performance of Activated Carbons Derived from Date Seeds in CO₂ Swing Adsorption Determined by Combining Experimental and Molecular Simulation Data
    Bahamon, Daniel, Ogungbenro, Adetola E., Khaleel, Maryam, Abu-Zahra, Mohammad R. M., Vega, Lourdes F. · 2020 · Industrial & Engineering Chemistry Research
23. A new coarse grained particle-to-mesh scheme for modeling soft matter
    Zhang, Guojie, Daoulas, Kostas C., Kremer, Kurt · 2013 · Macromolecular Chemistry and Physics
24. Computer simulation of the rheology of concentrated star polymer suspensions
    Padding, Johan T., van Ruymbeke, Evelyne, Vlassopoulos, Dimitris, Briels, Wim J. · 2010 · Rheologica Acta
25. On the influence of water on THz vibrational spectral features of molecular crystals
    Mitryukovskiy, Sergey, Vanpoucke, Danny E. P., Bai, Yue, Hannotte, Théo, Lavancier, Mélanie, Hourlier, Djamila, Roos, Goedele, Peretti, Romain · 2022 · Physical Chemistry Chemical Physics
26. Atomistic Simulation of Bulk Mechanics and Local Dynamics of Amorphous Polymers
    Lyulin, Alexey V., Li, J., Mulder, Tim, Vorselaars, Bart, Michels, M.A.J. · 2006 · Macromolecular Symposia
27. ON THE SIMULATION OF UNIAXIAL, COMPRESSIVE BEHAVIOR OF AMORPHOUS, GLASSY POLYMERS WITH MOLECULAR DYNAMICS
    MAHAJAN, DHIRAJ K., BASU, SUMIT · 2010 · International Journal of Applied Mechanics
28. ToPolyAgent: AI agents for coarse-grained bead-spring topological polymer simulations
    Ding, Lijie, Carrillo, Jan-Michael, Do, Changwoo · 2026 · Digital Discovery
29. Towards extreme scale dissipative particle dynamics simulations using multiple GPGPUs
    Castagna, Jony, Guo, Xiaohu, Seaton, Michael, O’Cais, Alan · 2020 · Computer Physics Communications
30. Multi-agentic AI framework for end-to-end atomistic simulations
    Vriza, Aikaterini, Kornu, Uma, Koneru, Aditya, Chan, Henry, Sankaranarayanan, Subramanian K. R. S. · 2026 · Digital Discovery
31. Untitled work
    2009 · JuSER (Forschungszentrum Jülich)