TUdatalib : Computergestützte physikalische Chemie

Am 2. und 3. Juni erfolgt ein TUdatalib Upgrade auf eine neue Softwareversion. Während dieses Zeitraums steht das System nicht zur Verfügung. Weitere Informationen unter https://www.ulb.tu-darmstadt.de/die_bibliothek/aktuelles/news/news_details_80768.de.jsp. // A TUdatalib upgrade to a new software version is scheduled for June 2nd and 3rd. The system will not be available during that period. Please see https://www.ulb.tu-darmstadt.de/die_bibliothek/aktuelles/news/news_details_80768.en.jsp for further information.

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Welcome to the Computational Physical Chemistry Group

Our research focuses on understanding solvation and molecular interactions in aqueous interfacial environments using statistical mechanics and state-of-the-art molecular simulation methods. We develop computational methods for deriving supra-atomic coarse-grained models for multiscale simulations of molecular and macromolecular systems.

Find out more on our Website.

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Recent Submissions

Data of the publication: Determination of Aqueous Solubility of NaCl in Molecular Dynamics Simulation using the Kirkwood-Buff Method

Abhishek Chattopadhyay; Mandalaparthy, Varun; van der Vegt, Nico (2025-01)
A Generic Model for pH-Sensitive Collapse of Hydrophobic Polymers

Mandalaparthy, Varun; van der Vegt, Nico (2024-12)
Cross-Correlations in the Fluctuation Dissipation Relation Influence Barrier Crossing Dynamics

Wolf, Niklas; Viktor, Klippenstein; Nico F. A., van der Vegt (2024-10-29)
Data of the publication: A Gauss-Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations

Klippenstein, Viktor; Wolf, Niklas; van der Vegt, Nico (2024-04-17)
Transferable Local Density-Dependent Friction in tert-Butanol/Water Mixtures

Mathes, Moritz; Klippenstein, Viktor; van der Vegt, Nico (2024)
Data of the publication "Dynamical Coarse-grained Models of Molecular Liquids and their Ideal and Non-ideal Mixtures"

Tripathy, Madhusmita; Klippenstein, Viktor; van der Vegt, Nico (2023)
Data of the publication: Bottom-up Informed and Iteratively Optimized Coarse-Grained Non-Markovian Water Models With Accurate Dynamics.

Klippenstein, Viktor; van der Vegt, Nico (2022)
Data of the publication: DosCalc: a parallelized tool to compute degree of freedom-separated density of states

Bernhardt, Marvin P. (2022)
Data of the publication: Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion–Water Pair Potentials Based on Ab Initio Molecular Dynamics Data

Bernhardt, Marvin P.; Nagata, Yuki; van der Vegt, Nico (2022-04)
Data of the publication: Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA

Bernhardt, Marvin P.; Hanke, Martin; van der Vegt, Nico (2022-06)
Data of the publication: Application of the 2PT model to understanding entropy change in molecular coarse-graining

Bernhardt, Marvin; Dallavalle, Marco; van der Vegt, Nico F. A. (2020)
Data of the publication: Iterative integral equation methods for structural coarse-graining

Bernhardt, Marvin; Hanke, Martin; van der Vegt, Nico (2021-03)

Computergestützte physikalische Chemie

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Welcome to the Computational Physical Chemistry Group

Collections in this community

Recent Submissions

Data of the publication: Determination of Aqueous Solubility of NaCl in Molecular Dynamics Simulation using the Kirkwood-Buff Method ﻿

A Generic Model for pH-Sensitive Collapse of Hydrophobic Polymers ﻿

Cross-Correlations in the Fluctuation Dissipation Relation Influence Barrier Crossing Dynamics ﻿

Data of the publication: A Gauss-Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations ﻿

Transferable Local Density-Dependent Friction in tert-Butanol/Water Mixtures ﻿

Data of the publication "Dynamical Coarse-grained Models of Molecular Liquids and their Ideal and Non-ideal Mixtures" ﻿

Data of the publication: Bottom-up Informed and Iteratively Optimized Coarse-Grained Non-Markovian Water Models With Accurate Dynamics. ﻿

Data of the publication: DosCalc: a parallelized tool to compute degree of freedom-separated density of states ﻿

Data of the publication: Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion–Water Pair Potentials Based on Ab Initio Molecular Dynamics Data ﻿

Data of the publication: Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA ﻿

Data of the publication: Application of the 2PT model to understanding entropy change in molecular coarse-graining ﻿

Data of the publication: Iterative integral equation methods for structural coarse-graining ﻿

Data of the publication: Determination of Aqueous Solubility of NaCl in Molecular Dynamics Simulation using the Kirkwood-Buff Method

A Generic Model for pH-Sensitive Collapse of Hydrophobic Polymers

Cross-Correlations in the Fluctuation Dissipation Relation Influence Barrier Crossing Dynamics

Data of the publication: A Gauss-Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations

Transferable Local Density-Dependent Friction in tert-Butanol/Water Mixtures

Data of the publication "Dynamical Coarse-grained Models of Molecular Liquids and their Ideal and Non-ideal Mixtures"

Data of the publication: Bottom-up Informed and Iteratively Optimized Coarse-Grained Non-Markovian Water Models With Accurate Dynamics.

Data of the publication: DosCalc: a parallelized tool to compute degree of freedom-separated density of states

Data of the publication: Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion–Water Pair Potentials Based on Ab Initio Molecular Dynamics Data

Data of the publication: Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA

Data of the publication: Application of the 2PT model to understanding entropy change in molecular coarse-graining

Data of the publication: Iterative integral equation methods for structural coarse-graining