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Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations.
Fast parallel algorithms for short-range molecular dynamics
Steve Plimpton · 1995
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Ionic liquid (molten salt) phase organometallic catalysis
Jairton Dupont, Roberto F. De Souza, and Paulo A.Z. Suarez · 2002
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Modeling Ionic Liquids Using a Systematic All-Atom Force Field
José N. Canongia Lopes, Johnny Deschamps, and Agílio A. H. Pádua · 2004
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Coarse grained model for semiquantitative lipid simulations
Siewert J Marrink, Alex H De Vries, and Alan E Mark · 2004
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A multiscale coarse-graining method for biomolecular systems
Sergei Izvekov and Gregory A. Voth · 2005
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Self-diffusion coefficients of 1-butyl-3-methylimidazolium hexafluorophosphate with pulsed-field gradient spin-echo NMR technique
Tatsuya Umecky, Mitsuhiro Kanakubo, and Yutaka Ikushima · 2005
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Molecular force field for ionic liquids III: Imidazolium, pyridinium, and phosphonium cations; chloride, bromide, and dicyanamide anions
José N. Canongia Lopes and Agílio A.H. Pádua · 2006
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An Automatic Coarse-Graining and Fine-Graining Simulation Method: Application on Polyethylene
Li-Jun Chen, Hu-Jun Qian, Zhong-Yuan Lu, Ze-Sheng Li, and Chia-Chung Sun · 2006
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Numerical methods for calculating the potential of mean force
Eric Darve · 2006
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Configurational entropies of lipids in pure and mixed bilayers from atomic-level and coarse-grained molecular dynamics simulations
Riccardo Baron, Alex H De Vries, Philippe H Hünenberger, and Wilfred F van Gunsteren · 2006
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The martini force field: coarse grained model for biomolecular simulations
Siewert J Marrink, H Jelger Risselada, Serge Yefimov, D Peter Tieleman, and Alex H De Vries · 2007
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The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models
W. G. Noid, Jhih Wei Chu, Gary S. Ayton, Vinod Krishna, Sergei Izvekov, Gregory A. Voth, Avisek Das, and Hans C. Andersen · 2008
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Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient
M. H. Kowsari, Saman Alavi, Mahmud Ashrafizaadeh, and Bijan Najafi · 2008
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Electrical conductivity and translational diffusion in the 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid
J. Sangoro, C. Iacob, A. Serghei, S. Naumov, P. Galvosas, J. Kärger, C. Wespe, F. Bordusa, A. Stoppa, J. Hunger, R. Buchner, and F. Kremer · 2008
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Transferable coarse-grained models for ionic liquids
Yanting Wang, Shulu Feng, and Gregory A. Voth · 2009
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PACKMOL: A package for building initial configurations for molecular dynamics simulations
L. Martinez, R. Andrade, E. G. Birgin, and J. M. Martínez · 2009
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Solvation dynamics of dipolar probes in dipolar room temperature Ionic liquids: Separation of Ion - Dipole and Dipole - Dipole interaction contributions
Hemant K. Kashyap and Ranjit Biswas · 2010
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Dynamics in an idealized ionic liquid model
Durba Roy, Nikhil Patel, Sean Conte, and Mark Maroncelli · 2010
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New coarse-grained models of imidazolium ionic liquids for bulk and interfacial molecular simulations
Céline Merlet, Mathieu Salanne, and Benjamin Rotenberg · 2012
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CG2AA: backmapping protein coarse-grained structures
Leandro E. Lombardi, Marcelo A. Martí, and Luciana Capece · 2016
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Categorical reparameterization with gumbel-softmax
Eric Jang, Shixiang Gu, and Ben Poole · 2016
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Energy-Renormalization for Achieving Temperature Transferable Coarse-Graining of Polymer Dynamics
Wenjie Xia, Jake Song, Cheol Jeong, David D. Hsu, Frederick R. Phelan, Jack F. Douglas, and Sinan Keten · 2017
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Neural message passing for quantum chemistry
Justin Gilmer, Samuel S. Schoenholz, Patrick F. Riley, Oriol Vinyals, and George E. Dahl · 2017
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Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
Rafael Gómez-Bombarelli, Jennifer N. Wei, David Duvenaud, José Miguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, Ryan P. Adams, and Alán Aspuru-Guzik · 2018
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Solvent nanostructure, the solvophobic effect and amphiphile self-assembly in ionic liquids
Tamar L. Greaves and Calum J. Drummond · 2013
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4,5-Dihaloimidazolium-based ionic liquids: Effects of halogen-bonding on crystal structures and ionic conductivity
Tomohiro Mukai and Keiko Nishikawa · 2013
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Perspective: Coarse-grained models for biomolecular systems
W. G. Noid · 2013
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Multiscale coarse-grained simulations of ionic liquids: Comparison of three approaches to derive effective potentials
Yong Lei Wang, Alexander Lyubartsev, Zhong Yuan Lu, and Aatto Laaksonen · 2013
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Importance of dispersion forces for prediction of thermodynamic and transport properties of some common ionic liquids
Ekaterina I. Izgorodina, Dorothea Golze, Radha Maganti, Vanessa Armel, Maria Taige, Thomas J.S. Schubert, and Douglas R. Macfarlane · 2014
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Analyzing the interaction energies between cation and anion in ionic liquids: The subtle balance between Coulomb forces and hydrogen bonding
Koichi Fumino and Ralf Ludwig · 2014
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An ultrafast rechargeable aluminium-ion battery
Meng Chang Lin, Ming Gong, Bingan Lu, Yingpeng Wu, Di Yan Wang, Mingyun Guan, Michael Angell, Changxin Chen, Jiang Yang, Bing Joe Hwang, and Hongjie Dai · 2015
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SchNet - A deep learning architecture for molecules and materials
K. T. Schütt, H. E. Sauceda, P. J. Kindermans, A. Tkatchenko, and K. R. Müller · 2018
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Coarse-Grained Force Field for Imidazolium-Based Ionic Liquids
Alireza Moradzadeh, Mohammad H. Motevaselian, Sikandar Y. Mashayak, and Narayana R. Aluru · 2018
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Practical bayesian optimization in the presence of outliers
Ruben Martinez-Cantin, Kevin Tee, and Michael McCourt · 2018
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Coarse-graining auto-encoders for molecular dynamics
Wujie Wang and Rafael Gómez-Bombarelli · 2019
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Coarse-graining molecular systems by spectral matching
Feliks Nüske, Lorenzo Boninsegna, and Cecilia Clementi · 2019
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Machine Learning of Coarse-Grained Molecular Dynamics Force Fields
Jiang Wang, Simon Olsson, Christoph Wehmeyer, Adrià Pérez, Nicholas E. Charron, Gianni De Fabritiis, Frank Noé, and Cecilia Clementi · 2019
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Ensemble learning of coarse-grained molecular dynamics force fields with a kernel approach
Jiang Wang, Stefan Chmiela, Klaus-Robert Müller, Frank Noé, and Cecilia Clementi · 2020
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Differentiable Molecular Simulations for Control and Learning
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