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List of works by Martin Brehm

A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures

scientific article published on 01 January 2014

A force field for bio-polymers in ionic liquids (BILFF) - part 1: [EMIm][OAc]/water mixtures

scientific article published on 23 December 2020

A one-parameter quantum cluster equilibrium approach

scientific article published in October 2012

Ab initio molecular dynamics simulations of a binary system of ionic liquids

scientific article published on 28 June 2011

An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data

scientific article published on 03 October 2018

An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project

scientific article

Anaerobic microbial transformation of halogenated aromatics and fate prediction using electron density modeling

scientific article published on 11 May 2015

Carbene formation in ionic liquids: spontaneous, induced, or prohibited?

scientific article

Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations

scientific article

Computing Bulk Phase Resonance Raman Spectra from ab Initio Molecular Dynamics and Real-Time TDDFT

scientific article published on 27 June 2019

Computing vibrational spectra from ab initio molecular dynamics

scientific article published on 18 February 2013

Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions

scientific article published on 02 August 2020

Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids

scientific article published on 19 August 2015

Dynamical matrix propagator scheme for large-scale proton dynamics simulations

scientific article published on 01 March 2020

Effect of dispersion on the structure and dynamics of the ionic liquid 1-ethyl-3-methylimidazolium thiocyanate

scientific article published on 01 March 2012

Efficient EOM-CC-based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study

scientific article published on 30 December 2020

Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence

scientific article published on 11 December 2020

Exploring non-equilibrium molecular dynamics of mobile protons in the solid acid CsH2PO4 at the micrometer and microsecond scale

scientific article published on 01 April 2020

From flat to tilted: gradual interfaces in organic thin film growth

scientific article published on 29 January 2020

Glutathione Adduct Patterns of Michael-Acceptor Carbonyls

scientific article

How can a carbene be active in an ionic liquid?

scientific article published on 27 December 2013

How hydrogen bonds influence the mobility of imidazolium-based ionic liquids. A combined theoretical and experimental study of 1-n-butyl-3-methylimidazolium bromide

scientific article published on 01 December 2011

Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers

scientific article published on 16 August 2017

Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensiveab initioMolecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part

article

On the ideality of binary mixtures of ionic liquids

scientific article published on 01 October 2012

Performance of quantum chemically derived charges and persistence of ion cages in ionic liquids. A molecular dynamics simulations study of 1-n-butyl-3-methylimidazolium bromide

scientific article published on 20 December 2010

Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)

scientific article published on 14 September 2017

Proton transfer and polarity changes in ionic liquid–water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate–water mixtures—Part 1

article

Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect

scientific article published in Scientific Reports

Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra

scientific article published on 16 April 2012

Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate

article

Simulating the vibrational spectra of ionic liquid systems: 1-ethyl-3-methylimidazolium acetate and its mixtures

scientific article published on 01 July 2014

Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)

scientific article published on 08 September 2011

Structure and lifetimes in ionic liquids and their mixtures

scientific article published on 21 September 2017

TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories

scientific article

TRAVIS-A free analyzer for trajectories from molecular simulation

scientific article published on 01 April 2020

Triazolium-Based Ionic Liquids: A Novel Class of Cellulose Solvents

scientific article published on 27 February 2019

Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-fluorinated Aprotic Ionic-Liquid Mixtures

scientific article published on 25 August 2015

Understanding the evaporation of ionic liquids using the example of 1-ethyl-3-methylimidazolium ethylsulfate

scientific article published on 01 November 2013

Unexpected hydrogen bond dynamics in imidazolium-based ionic liquids

scientific article published in November 2009

Voronoi dipole moments for the simulation of bulk phase vibrational spectra

scientific article published on 18 December 2014

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