List of works - Christoph Junghans

A reference implementation of the adaptive resolution scheme in ESPResSo

article published in 2010

Accommodating Thread-Level Heterogeneity in Coupled Parallel Applications

article

Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir

scientific article published in Physical Review Letters

Adaptive resolution molecular dynamics technique: Down to the essential

article

Adaptive resolution simulation of salt solutions

Asynchronous distributed-memory task-parallel algorithm for compressible flows on unstructured 3D Eulerian grids

scientific article

C-IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids

scientific article published in May 2016

Cabana: A Performance Portable Library for Particle-Based Simulations

scientific article published on 10 April 2022

Communication: On the locality of Hydrogen bond networks at hydrophobic interfaces

scientific article published on 01 December 2010

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

scientific article published on 14 January 2009

Computational efficiency and Amdahl’s law for the adaptive resolution simulation technique ⬇️

Database assisted distribution to improve fault tolerance for multiphysics applications

article

Distributed Database Kriging for Adaptive Sampling (D2KAS)

article

ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation

scientific article published in May 2019

Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP

scientific article published on 21 November 2018

Enabling particle applications for exascale computing platforms

scientific article

Excited-State Electronic Structure of Molecules Using Many-Body Green's Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP

scientific article published on 01 March 2020

GLUE Code: A framework handling communication and interfaces between scales

scientific article published on 23 December 2022

Hierarchies in nucleation transitions

Hybrid Approaches to Coarse-Graining using the VOTCA Package: Liquid Hexane

Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions

article

Kokkos-Based Implementation of MPCD on Heterogeneous Nodes

scientific article published on 27 April 2023

Microcanonical Analyses of Peptide Aggregation Processes

scientific article published in Physical Review Letters

Modeling and scale-bridging using machine learning: nanoconfinement effects in porous media

scientific article published on 07 August 2020

Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics ⬇️

article

Multiscale Simulation of Liquid Water Using a Four-to-One Mapping for Coarse-Graining

scientific article published on 24 October 2013

Multiscale simulation of plasma flows using active learning

scientific article published on 01 August 2020

NUMERICAL COMPARISON OF WANG–LANDAU SAMPLING AND PARALLEL TEMPERING FOR MET-ENKEPHALIN

Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA.

scientific article published on 20 July 2015

STOCK: Structure mapper and online coarse-graining kit for molecular simulations

scientific article published on 15 December 2014

Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

scientific article published on 27 November 2017

Simulation approaches to soft matter: Generic statistical properties vs. chemical details

Spatial adaptive sampling in multiscale simulation

Statistical mechanics of aggregation and crystallization for semiflexible polymers

Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS

scientific article published on 03 February 2012

TADSim: Discrete Event-Based Performance Predictionfor Temperature-Accelerated Dynamics

article

Thermodynamics of peptide aggregation processes: An analysis from perspectives of three statistical ensembles

article

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

article

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

scientific article published on 09 November 2009

List of works by Christoph Junghans

A reference implementation of the adaptive resolution scheme in ESPResSo

Accommodating Thread-Level Heterogeneity in Coupled Parallel Applications

Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir

Adaptive resolution molecular dynamics technique: Down to the essential

Adaptive resolution simulation of salt solutions

Asynchronous distributed-memory task-parallel algorithm for compressible flows on unstructured 3D Eulerian grids

C-IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids

Cabana: A Performance Portable Library for Particle-Based Simulations

Communication: On the locality of Hydrogen bond networks at hydrophobic interfaces

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

Computational efficiency and Amdahl’s law for the adaptive resolution simulation technique ⬇️

Database assisted distribution to improve fault tolerance for multiphysics applications

Distributed Database Kriging for Adaptive Sampling (D2KAS)

ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation

Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP

Enabling particle applications for exascale computing platforms

Excited-State Electronic Structure of Molecules Using Many-Body Green's Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP

GLUE Code: A framework handling communication and interfaces between scales

Hierarchies in nucleation transitions

Hybrid Approaches to Coarse-Graining using the VOTCA Package: Liquid Hexane

Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions

Kokkos-Based Implementation of MPCD on Heterogeneous Nodes

Microcanonical Analyses of Peptide Aggregation Processes

Modeling and scale-bridging using machine learning: nanoconfinement effects in porous media

Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics ⬇️

Multiscale Simulation of Liquid Water Using a Four-to-One Mapping for Coarse-Graining

Multiscale simulation of plasma flows using active learning

NUMERICAL COMPARISON OF WANG–LANDAU SAMPLING AND PARALLEL TEMPERING FOR MET-ENKEPHALIN

Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA.

STOCK: Structure mapper and online coarse-graining kit for molecular simulations

Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

Simulation approaches to soft matter: Generic statistical properties vs. chemical details

Spatial adaptive sampling in multiscale simulation

Statistical mechanics of aggregation and crystallization for semiflexible polymers

Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS

TADSim: Discrete Event-Based Performance Predictionfor Temperature-Accelerated Dynamics

Thermodynamics of peptide aggregation processes: An analysis from perspectives of three statistical ensembles

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

Versatile Object-Oriented Toolkit for Coarse-Graining Applications