Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks

Ensemble learning of coarse-grained molecular dynamics force fields with a kernel approach

(2020) Jiang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Machine Learning of Coarse-Grained Molecular Dynamics Force Fields

(2019) Jiang Wang et al.   ACS Central Science

Coarse-graining molecular systems by spectral matching

(2019) Feliks Nüske et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-graining auto-encoders for molecular dynamics

(2019) Wujie Wang et al.   npj Computational Materials

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Grained Force Field for Imidazolium-Based Ionic Liquids

(2018) Alireza Moradzadeh et al.   Journal of Chemical Theory and Computation

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Energy-Renormalization for Achieving Temperature Transferable Coarse-Graining of Polymer Dynamics

(2017) Wenjie Xia et al.   MACROMOLECULES

CG2AA: backmapping protein coarse-grained structures

(2015) Leandro E. Lombardi et al.   BIOINFORMATICS

The geometry of generalized force matching and related information metrics in coarse-graining of molecular systems

(2015) Evangelia Kalligiannaki et al.   JOURNAL OF CHEMICAL PHYSICS

An ultrafast rechargeable aluminium-ion battery

(2015) Meng-Chang Lin et al.   NATURE

Perspective: Coarse-grained models for biomolecular systems

(2013) W. G. Noid   JOURNAL OF CHEMICAL PHYSICS

Analyzing the interaction energies between cation and anion in ionic liquids: The subtle balance between Coulomb forces and hydrogen bonding

(2013) Koichi Fumino et al.   JOURNAL OF MOLECULAR LIQUIDS

Multiscale coarse-grained simulations of ionic liquids: comparison of three approaches to derive effective potentials

(2013) Yong-Lei Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Importance of dispersion forces for prediction of thermodynamic and transport properties of some common ionic liquids

(2013) Ekaterina I. Izgorodina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

4,5-Dihaloimidazolium-based ionic liquids: effects of halogen-bonding on crystal structures and ionic conductivity

(2013) Tomohiro Mukai et al.   RSC Advances

Solvent nanostructure, the solvophobic effect and amphiphile self-assembly in ionic liquids

(2012) Tamar L. Greaves et al.   CHEMICAL SOCIETY REVIEWS

New Coarse-Grained Models of Imidazolium Ionic Liquids for Bulk and Interfacial Molecular Simulations

(2012) Céline Merlet et al.   Journal of Physical Chemistry C

Dynamics in an Idealized Ionic Liquid Model

(2010) Durba Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Transferable Coarse-Grained Models for Ionic Liquids

(2009) Yanting Wang et al.   Journal of Chemical Theory and Computation

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Solvation Dynamics of Dipolar Probes in Dipolar Room Temperature Ionic Liquids: Separation of Ion−Dipole and Dipole−Dipole Interaction Contributions

(2009) Hemant K. Kashyap et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient

(2008) M. H. Kowsari et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

Electrical conductivity and translational diffusion in the 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid

(2008) J. Sangoro et al.   JOURNAL OF CHEMICAL PHYSICS