Multi-scale coarse-graining of non-conservative interactions in molecular liquids

Microscopic derivation of particle-based coarse-grained dynamics

(2013) Sergei Izvekov   JOURNAL OF CHEMICAL PHYSICS

Computer simulation studies of self-assembling macromolecules

(2012) Wataru Shinoda et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Free-energy based pair-additive potentials for bulk Ni-Al systems: Application to study Ni-Al reactive alloying

(2012) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanism of densification in silica glass under pressure as revealed by a bottom-up pairwise effective interaction model

(2012) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic coarse-graining of potential energy landscapes and dynamics in liquids

(2012) M. Scott Shell   JOURNAL OF CHEMICAL PHYSICS

An enhanced entangled polymer model for dissipative particle dynamics

(2012) Timothy W. Sirk et al.   JOURNAL OF CHEMICAL PHYSICS

DPD Simulation of Protein Conformations: From α-Helices to β-Structures

(2012) Aleksey Vishnyakov et al.   Journal of Physical Chemistry Letters

Coarse-graining away electronic structure: a rigorous route to accurate condensed phase interaction potentials

(2012) Chris Knight et al.   MOLECULAR PHYSICS

Mechanistic study of droplets coalescence in Pickering emulsions

(2012) Heng Fan et al.   Soft Matter

Particle-based multiscale coarse graining with density-dependent potentials: Application to molecular crystals (hexahydro-1,3,5-trinitro-s-triazine)

(2011) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Towards an understanding of many-particle effects in hydrophobic association in methane solutions

(2011) Sergei Izvekov   JOURNAL OF CHEMICAL PHYSICS

Bottom-up coarse-graining of a simple graphene model: The blob picture

(2011) David Kauzlarić et al.   JOURNAL OF CHEMICAL PHYSICS

Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations

(2011) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Semi-bottom-up coarse graining of water based on microscopic simulations

(2011) Lianghui Gao et al.   JOURNAL OF CHEMICAL PHYSICS

Three Routes to the Friction Matrix and Their Application to the Coarse-Graining of Atomic Lattices

(2011) David Kauzlarić et al.   MACROMOLECULAR THEORY AND SIMULATIONS

The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials

(2010) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining

(2010) Lanyuan Lu et al.   Journal of Chemical Theory and Computation

Calculation of the surface tension from multibody dissipative particle dynamics and Monte Carlo methods

(2010) A. Ghoufi et al.   PHYSICAL REVIEW E

Direct construction of mesoscopic models from microscopic simulations

(2010) Huan Lei et al.   PHYSICAL REVIEW E

Hybrid description of complex molecules

(2009) P. Español   EPL

Mori–Zwanzig formalism as a practical computational tool

(2009) Carmen Hijón et al.   FARADAY DISCUSSIONS

Bottom-up derivation of an effective thermostat for united atoms simulations of water

(2009) Anders Eriksson et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse graining and scaling in dissipative particle dynamics

(2009) Rudolf M. Füchslin et al.   JOURNAL OF CHEMICAL PHYSICS

A method for estimating the interactions in dissipative particle dynamics from particle trajectories

(2009) Anders Eriksson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Computing generalized Langevin equations and generalized Fokker-Planck equations

(2009) E. Darve et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

(2008) W. G. Noid 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

The relative entropy is fundamental to multiscale and inverse thermodynamic problems

(2008) M. Scott Shell   JOURNAL OF CHEMICAL PHYSICS

Transport coefficients of non-Newtonian fluid and causal dissipative hydrodynamics

(2008) T. Koide et al.   PHYSICAL REVIEW E

Using force covariance to derive effective stochastic interactions in dissipative particle dynamics

(2008) Anders Eriksson et al.   PHYSICAL REVIEW E

Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat

(2007) Christoph Junghans et al.   Soft Matter