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List of works by Barbara Kirchner

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

scientific article (publication date: April 2016)

A C2v-Symmetric Barbaralane

scientific article published on 01 September 2002

A Molecular Level Understanding of Template Effects in Ionic Liquids.

scientific article published on 13 November 2017

A Photochemical Activation Scheme of Inert Dinitrogen by Dinuclear RuII and FeII Complexes

scientific article published on 01 September 2004

A Stable Six-Coordinate Intermediate in Ammonia-Dinitrogen Exchange at Schrock's Molybdenum Catalyst

scholarly article by Stephan Schenk et al published 11 May 2009 in Chemistry—A European Journal

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 Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations

article

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

Activity coefficients of binary methanol alcohol mixtures from cluster weighting

scientific article published on 23 July 2020

Addressing Methionine in Molecular Design through Directed Sulfur–Halogen Bonds

scientific article from 2011

An Abnormal N-Heterocyclic Carbene-Carbon Dioxide Adduct from Imidazolium Acetate Ionic Liquids: The Importance of Basicity

scientific article published on 18 August 2014

Anharmonicity of Vibrational Modes in Hydrogen Chloride-Water Mixtures

scientific article published on 15 March 2019

Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics

scientific article published on 14 August 2020

Are there stable ion-pairs in room-temperature ionic liquids? Molecular dynamics simulations of 1-n-butyl-3-methylimidazolium hexafluorophosphate

scientific article published in November 2009

Association in ethylammonium nitrate–dimethyl sulfoxide mixtures: First structural and dynamical evidences

article

Basis Set Superposition Error along the Free-Energy Surface of the Water Dimer

scientific article

Binary systems from quantum cluster equilibrium theory ⬇️

scientific article published on November 21, 2011

Bulk and liquid-vapor interface of pyrrolidinium-based ionic liquids: a molecular simulation study

scientific article published on 10 January 2014

Calculation of the deuteron quadrupole relaxation rate in a mixture of water and dimethyl sulfoxide

scientific article

Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems

scientific article published in November 2016

Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes.

scientific article published in January 2005

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

scientific article

Cation influence on heterocyclic ammonium ionic liquids: a molecular dynamics study

scientific article published on 01 February 2019

Characterising the Electronic Structure of Ionic Liquids: An Examination of the 1-Butyl-3-Methylimidazolium Chloride Ion Pair

article by Patricia A. Hunt et al published 6 September 2006 in Chemistry—A European Journal

Charge Spreading in Deep Eutectic Solvents

scientific article

Charge transfer and polarisability in ionic liquids: a case study

scientific article published in 2022

Choline saccharinate and choline acesulfamate: ionic liquids with low toxicities

scientific article published on 20 April 2007

Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by ab Initio Molecular Dynamics

scientific article published on 15 January 2016

Cluster-weighting in Bulk Phase Vibrational Circular Dichroism

scientific article published on 21 July 2020

Cobalt(II) Complexes of Nitrile-Functionalized Ionic Liquids

scientific article from 2010

Comparison of Free Energy Surfaces Calculations from Ab Initio Molecular Dynamic Simulations at the Example of Two Transition Metal Catalyzed Reactions ⬇️

scientific article published on February 23, 2011

Complex Structural and Dynamical Interplay of Cyano-Based Ionic Liquids

scientific article published on 24 February 2016

Computer-Aided Design of Ionic Liquids as CO2 Absorbents

scientific article published on 27 May 2015

Computing vibrational spectra from ab initio molecular dynamics

scientific article published on 18 February 2013

Cooperative versus dispersion effects: what is more important in an associated liquid such as water?

scientific article published on 01 November 2005

Cooperativity in ionic liquids

Correction to "Molecular Dynamics Simulations of Lithium Doped Ionic-Liquid Electrolytes"

scientific article published on 13 March 2019

Coupled Cluster in Condensed Phase. Part I: Static Quantum Chemical Calculations of Hydrogen Fluoride Clusters

scientific article published on 18 March 2011

Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory

scientific article published on 16 March 2011

Dendrimer disassembly in the gas phase: a cascade fragmentation reaction of Fréchet dendrons.

scientific article

Depolarization of water in protic ionic liquids

scientific article published on 18 July 2011

Disproving the Iceberg Effect? A Study of the Deuteron Quadrupole Coupling Constant of Water in a Mixture with Dimethyl Sulfoxide via Computer Simulations

scientific article published in 2000

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

scientific article published on 19 August 2015

Effect of an external electric field on the dynamics and intramolecular structures of ions in an ionic liquid

scientific article published on 01 October 2019

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

scientific article published on 01 March 2012

Eigen or Zundel ion: news from calculated and experimental photoelectron spectroscopy

scientific article published on 01 January 2007

Electric field gradients are highly pair-additive

article published in 2001

Electrical conductivity and glass formation in nitrile-functionalized pyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids: chain length and odd–even effects of the alkyl spacer between the pyrrolidinium ring and the nitrile group

scientific article from 2014

En route formation of ion pairs at the ionic liquid–vacuum interface

Estimating the Hydrogen Bond Energy

scientific article from 2010

Exo-Cyclopamine—a stable and potent inhibitor of hedgehog-signaling

scientific article from 2011

Fast anomalous diffusion of small hydrophobic species in water

scientific article published on 4 November 2002

Femtosecond 2DIR spectroscopy of the nitrile stretching vibration of thiocyanate anions in liquid-to-supercritical heavy water. Spectral diffusion and libration-induced hydrogen-bond dynamics

scientific article published on 21 October 2015

Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies

scientific article published on 01 May 2018

First examples of organosilica-based ionogels: synthesis and electrochemical behavior

scientific article published on 29 March 2017

First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand

First-principles investigation of the Schrock mechanism of dinitrogen reduction employing the full HIPTN3N ligand

scientific article

Floating orbital molecular dynamics simulations

scientific article published on 06 March 2014

Frequency analysis of amide-linked rotaxane mimetics

scientific article published in November 2006

From molten salts to room temperature ionic liquids: simulation studies on chloroaluminate systems.

scientific article

Glucose in dry and moist ionic liquid: vibrational circular dichroism, IR, and possible mechanisms

scientific article published on 09 March 2020

How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study

How can a carbene be active in an ionic liquid?

scientific article published on 27 December 2013

How can rotaxanes be modified by varying functional groups at the axle?--a combined theoretical and experimental analysis of thermochemistry and electronic effects

scientific article published on 01 January 2008

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

How to Harvest Grotthuss Diffusion in Protic Ionic Liquid Electrolyte Systems

scientific article published on 15 June 2018

Hydrogen bond detection

scientific article published on 01 March 2006

Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water

scientific article from 2018

Importance of Structural Motifs in Liquid Hydrogen Fluoride ⬇️

scientific article published on October 27, 2011

Interfacial Domain Formation Enhances Electrochemical Synthesis

scientific article published on 01 March 2019

Intermolecular Forces in an Ionic Liquid ([Mmim][Cl]) versus Those in a Typical Salt (NaCl)

scientific article from 2008

Introducing phase transitions to quantum chemistry: from Trouton's rule to first principles vaporization entropies

scientific article published on 01 June 2008

Ion pairing in ionic liquids

scientific article

Ionic Liquid Induced Band Shift of Titanium Dioxide

scientific article published on 11 August 2016

Ionic Liquids from Theoretical Investigations ⬇️

scientific article published on January 1, 2010

Ionic liquids at interfaces: general discussion.

scientific article

Ionic liquids containing the triply negatively charged tricyanomelaminate anion and a B(C6F5)3 adduct anion

scientific article published on 03 November 2011

Ionic liquids from Car-Parrinello simulations, part I: liquid AlCl3.

scientific article published in June 2006

Ionic liquids from Car-Parrinello simulations. 2. Structural diffusion leading to large anions in chloraluminate ionic liquids

scientific article published on 2 March 2007

Ionothermal synthesis of crystalline microporous aluminophosphates: Systematic study on the conditions affecting the framework type

Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry

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

Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond

scientific article published on 12 September 2011

Making and Breaking of P-P Bonds with Low-Valent Transition-Metal Complexes

scientific article from 2011

Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes

scientific article published on 07 November 2018

Molecular features contributing to the lower viscosity of phosphonium ionic liquids compared to their ammonium analogues

scientific article published on 17 July 2015

Molecular transport: Catch the carbon dioxide

scientific article published on 01 April 2016

Nitrile-Functionalized Pyridinium, Pyrrolidinium, and Piperidinium Ionic Liquids

scientific article from 2011

Nitrogen Fixation under Mild Ambient Conditions: Part I—The Initial Dissociation/Association Step at Molybdenum Triamidoamine Complexes

scholarly article by Boris Le Guennic et al published 9 December 2005 in Chemistry—A European Journal

On the ideality of binary mixtures of ionic liquids

scientific article published on 01 October 2012

On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer

scientific article published in August 2014

On the physical origin of the cation-anion intermediate bond in ionic liquids Part I. Placing a (weak) hydrogen bond between two charges.

scientific article published on 8 June 2010

P--P bond cleavage of tetraphenyltetraphosphane-1,4-diide facilitated by nickel(0).

scientific article

Pd-N to Pd-O rearrangement for a carbamate synthesis from carbon dioxide and methane: a density functional and ab initio molecular dynamics metadynamics study

scientific article published on 01 September 2011

Performance of dispersion-corrected density functional theory for the interactions in ionic liquids ⬇️

scientific article published on February 29, 2012

Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals

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

Pnicogen Bonds: A New Molecular Linker?

scientific article from 2011

Predicting Mole-Fraction-Dependent Dissociation for Weak Acids

scientific article published on 01 February 2019

Predicting miscibility of binary liquids from small cluster QCE calculations.

scientific article published on April 2017

Predicting the Ionic Product of Water

scientific article published on 31 August 2017

Preface: Special Topic on Chemical Physics of Ionic Liquids

scientific article published on 01 May 2018

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

Quantum cluster equilibrium model of N-methylformamide-water binary mixtures

scientific article published in February 2016

Real-World Predictions from Ab Initio Molecular Dynamics Simulations ⬇️

scientific article published on January 1, 2012

Relativistic all-electron molecular dynamics simulations

scientific article published on 01 March 2009

SO2 Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation-Anion Network

scientific article

Selective Electrochemical Nitrogen Reduction Driven by Hydrogen Bond Interactions at Metal-Ionic Liquid Interfaces

scientific article published on 18 January 2019

Separation of carbon dioxide from nitrogen or methane by supported ionic liquid membranes (SILMs): influence of the cation charge of the ionic liquid.

scientific article published on 21 November 2013

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

scientific article published on 16 April 2012

Short-range solvation effects on chiroptical properties: a time-dependent density functional theory and ab initio molecular dynamics computational case study on austdiol

scientific article published on 5 December 2014

Side chain fluorination and anion effect on the structure of 1-butyl-3-methylimidazolium ionic liquids

scientific article published on 01 August 2013

Significant Cation Effects in Carbon Dioxide–Ionic Liquid Systems ⬇️

scientific article published on January 2, 2013

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

Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture.

scientific article published in September 2004

Stretch Out or Fold Back? Conformations of Dinuclear Gold(I) N-Heterocyclic Carbene Macrocycles

scientific article published on 18 June 2015

Strong Microheterogeneity in Novel Deep Eutectic Solvents

scientific article published on 26 June 2019

Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids

scientific article published on 4 May 2017

Structure and dynamics of ionic liquids: general discussion

scientific article

Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH3NH3][NO3]) from ab initio molecular dynamics simulations

scientific article published in March 2010

Structure and lifetimes in ionic liquids and their mixtures

scientific article published on 21 September 2017

Substituent effects on axle binding in amide pseudorotaxanes: comparison of NMR titration and ITC data with DFT calculations

scientific article

Substitution effect and effect of axle's flexibility at (pseudo-)rotaxanes

scientific article published on 5 June 2014

Synthesis and reactivity of ortho-carbaborane-containing chiral aminohalophosphines.

scientific article

Synthesis of chiral self-assembling rhombs and their characterization in solution, in the gas phase, and at the liquid-solid interface

scientific article

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

scientific article

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

article

TRAVIS-A free analyzer for trajectories from molecular simulation

scientific article published on 01 April 2020

Task-specific ionic liquid for solubilizing metal oxides

scientific article published on 01 October 2006

The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation

article published in 2017

The bulk and the gas phase of 1-ethyl-3-methylimidazolium ethylsulfate: dispersion interaction makes the difference ⬇️

scientific article published on 02 August 2012

The secret of dimethyl sulfoxide-water mixtures. A quantum chemical study of 1DMSO-nwater clusters

scientific article published in May 2002

Theoretical Investigation of Solvent Effects and Complex Systems: Toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry

scientific article from 2010

Theoretical Study of Catalytic Dinitrogen Reduction under Mild Conditions

Theoretical bioinorganic chemistry: the electronic structure makes a difference

scientific article published on 8 March 2007

Theoretical chemistry developments: from electronic structure to simulations

Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory

scientific article published on 01 May 2018

TiCl<sub>4</sub> Dissolved in Ionic Liquid Mixtures from ab Initio Molecular Dynamics Simulations

scientific article published on 26 December 2020

Tin–lanthanoid donor–acceptor bonds

scientific article from 2010

Towards a molecular understanding of cation-anion interactions--probing the electronic structure of imidazolium ionic liquids by NMR spectroscopy, X-ray photoelectron spectroscopy and theoretical calculations.

scientific article published on August 2010

Towards allosteric receptors: adjustment of the rotation barrier of 2,2'-bipyridine derivatives

scientific article published in March 2009

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

scientific article published on 25 August 2015

Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/ n-Dodecane Phase Separation

scientific article published on 08 May 2019

Tuning the Carbon Dioxide Absorption in Amino Acid Ionic Liquids

scientific article

Uncertainty quantification of phase transition quantities from cluster weighting calculations

scientific article published in 2022

Uncovering individual hydrogen bonds in rotaxanes by frequency shifts

scientific article

Understanding Selectivities in Ligand-free Oxidative Cyclizations of 1,5- and 1,6-Dienes with RuO4 from Density Functional Theory

scientific article from 2010

Understanding ionic liquids from theoretical methods

scientific article from 2014

Understanding the complex surface interplay for extraction. A Molecular Dynamics Study

scientific article published on 15 July 2020

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

scientific article published on 01 November 2013

Understanding the fluidity of condensed phase systems in terms of voids-novel algorithm, implementation and application

scientific article published on 01 February 2019

Understanding the template preorganization step of an artificial arginine receptor

scientific article published in June 2005

Unexpected hydrogen bond dynamics in imidazolium-based ionic liquids

scientific article published in November 2009

Use of water in aiding olefin/paraffin (liquid+liquid) extraction via complexation with a silver bis(trifluoromethylsulfonyl)imide salt

Using molecular simulation to understand the structure of [C2C1im]+-alkylsulfate ionic liquids: bulk and liquid-vapor interfaces

scientific article published on 20 November 2012

Validation of dispersion-corrected density functional theory approaches for ionic liquid systems

scientific article published on 15 August 2008

Voronoi dipole moments for the simulation of bulk phase vibrational spectra

scientific article published on 18 December 2014

Water in Protic Ionic Liquids: Properties and Use of a New Class of Electrolytes for Energy-Storage Devices

scientific article published on 17 July 2019

What keeps ionic liquids in flow?

scientific article published on 15 October 2008

When is a molecule properly solvated by a continuum model or in a cluster ansatz? A first-principles simulation of alanine hydration

scientific article

Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture

scientific article

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