Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond

Unraveling a Chemically Enhanced Photoswitch: Bridged Azobenzene

(2010) Marcus Böckmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

How Does the Trans-Cis Photoisomerization of Azobenzene Take Place in Organic Solvents?

(2010) Giustiniano Tiberio et al.   CHEMPHYSCHEM

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

(2010) Bradley P. Lambeth et al.   JOURNAL OF CHEMICAL PHYSICS

Coupling different levels of resolution in molecular simulations

(2010) Simón Poblete et al.   JOURNAL OF CHEMICAL PHYSICS

Unusual photochemical dynamics of a bridged azobenzene derivative

(2010) Ole Carstensen et al.   JOURNAL OF CHEMICAL PHYSICS

Transferability of Nonbonded Interaction Potentials for Coarse-Grained Simulations: Benzene in Water

(2010) Alessandra Villa et al.   Journal of Chemical Theory and Computation

Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical means

(2010) Robert Turanský et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling

(2010) A. B. Poma et al.   PHYSICAL REVIEW LETTERS

Multiscale Modeling of Proteins

(2009) Valentina Tozzini   ACCOUNTS OF CHEMICAL RESEARCH

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Optical, Mechanical, and Opto-Mechanical Switching of Anchored Dithioazobenzene Bridges

(2009) Robert Turanský et al.   CHEMPHYSCHEM

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

(2009) Han Wang et al.   EUROPEAN PHYSICAL JOURNAL E

Multiscale simulation of soft matter systems

(2009) Christine Peter et al.   FARADAY DISCUSSIONS

Systematic coarse-graining of molecular models by the Newton inversion method

(2009) Alexander Lyubartsev et al.   FARADAY DISCUSSIONS

Coupling atomistic and continuum hydrodynamics through a mesoscopic model: Application to liquid water

(2009) Rafael Delgado-Buscalioni et al.   JOURNAL OF CHEMICAL PHYSICS

Mixed Resolution Modeling of Interactions in Condensed-Phase Systems

(2009) Sergei Izvekov et al.   Journal of Chemical Theory and Computation

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

(2009) Victor Rühle et al.   Journal of Chemical Theory and Computation

Toward a Practical Method for Adaptive QM/MM Simulations

(2009) Rosa E. Bulo et al.   Journal of Chemical Theory and Computation

Nonadiabatic Hybrid Quantum and Molecular Mechanic Simulations of Azobenzene Photoswitching in Bulk Liquid Environment

(2009) Marcus Böckmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Highly Efficient ReversibleZ−EPhotoisomerization of a Bridged Azobenzene with Visible Light through Resolved S1(nπ*) Absorption Bands

(2009) Ron Siewertsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mesoscopic Membrane Physics: Concepts, Simulations, and Selected Applications

(2009) Markus Deserno   MACROMOLECULAR RAPID COMMUNICATIONS

Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations

(2009) Vagelis A. Harmandaris et al.   MACROMOLECULES

Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities

(2009) Dominik Fritz et al.   MACROMOLECULES

Backmapping coarse-grained polymer models under sheared nonequilibrium conditions

(2009) Xiaoyu Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy

(2009) Aviel Chaimovich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Self-assembling dipeptides: including solvent degrees of freedom in a coarse-grained model

(2009) Alessandra Villa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation

(2009) Alessandra Villa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Generalized Yvon-Born-Green Theory for Molecular Systems

(2009) J. W. Mullinax et al.   PHYSICAL REVIEW LETTERS

Modeling diffusive dynamics in adaptive resolution simulation of liquid water

(2008) Silvina Matysiak et al.   JOURNAL OF CHEMICAL PHYSICS

Concurrent triple-scale simulation of molecular liquids

(2008) Rafael Delgado-Buscalioni et al.   JOURNAL OF CHEMICAL PHYSICS

Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations

(2008) Andreas Heyden et al.   Journal of Chemical Theory and Computation

The MARTINI Coarse-Grained Force Field: Extension to Proteins

(2008) Luca Monticelli et al.   Journal of Chemical Theory and Computation

Peptide Folding Using Multiscale Coarse-Grained Models

(2008) Ian F. Thorpe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Azobenzene photoswitches in bulk materials

(2008) Marcus Böckmann et al.   PHYSICAL REVIEW E

Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems

(2008) M. L. Klein et al.   SCIENCE

Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal

(2008) Christine Peter et al.   Soft Matter

Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution

(2007) Matej Praprotnik et al.   Annual Review of Physical Chemistry

Elucidating ultrafast nonradiative decay of photoexcited uracil in aqueous solution by ab initio molecular dynamics

(2007) Harald Nieber et al.   CHEMICAL PHYSICS

Coarse-grained models of protein folding: toy models or predictive tools?

(2007) Cecilia Clementi   CURRENT OPINION IN STRUCTURAL BIOLOGY