B. Kirchner

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Car–Parrinello Molecular Dynamics Simulations and Biological Systems

J. Thar, W. Reckien, B. Kirchner, 2006 .

Understanding ionic liquids from theoretical methods

B. Kirchner, S. Zahn, M. Brehm, 2014 .

Tuning the Carbon Dioxide Absorption in Amino Acid Ionic Liquids.

B. Kirchner, D. Firaha, 2016, ChemSusChem.

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

B. Kirchner, E. Hey‐Hawkins, S. Zahn, 2010 .

Theoretical energetic and vibrational analysis of amide-templated pseudorotaxanes

W. Reckien, B. Kirchner, C. Spickermann, 2008 .

Predicting Mole-Fraction-Dependent Dissociation for Weak Acids.

B. Kirchner, Oldamur Hollóczki, J. Blasius, 2019, Angewandte Chemie.

Computing vibrational spectra from ab initio molecular dynamics.

Barbara Kirchner, Martin Brehm, B. Kirchner, 2013, Physical chemistry chemical physics : PCCP.

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

T. Welton, B. Kirchner, A. Luzar, 2019, The Journal of chemical physics.

Exo-cyclopamine--a stable and potent inhibitor of hedgehog-signaling.

B. Kirchner, S. Zahn, A. Büttner, 2011, Chemical communications.

Activity coefficients of binary methanol alcohol mixtures from cluster weighting

B. Kirchner, J. Ingenmey, Gwydyon Marchelli, 2020, ChemistryOpen.

Theory of complicated liquids: Investigation of liquids, solvents and solvent effects with modern theoretical methods

Barbara Kirchner, B. Kirchner, 2007 .

The structure of fluid argon from high-pressure neutron diffraction and ab initio molecular dynamics simulations

B. Kirchner, H. Bertagnolli, H. Fischer, 1999 .

Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments

W. Reckien, B. Kirchner, J. Blasius, 2020, Advanced Theory and Simulations.

Effect of alkyl chain length in protic ionic liquids: an AIMD perspective

B. Kirchner, M. Campetella, Marina Macchiagodena, 2017 .

What keeps ionic liquids in flow?

J. Thar, B. Kirchner, S. Zahn, 2008, Physical chemistry chemical physics : PCCP.

TRAVIS-A free analyzer for trajectories from molecular simulation.

B. Kirchner, M. Brehm, M. Thomas, 2020, The Journal of chemical physics.

Pnicogen bonds: a new molecular linker?

Barbara Kirchner, Stefan Zahn, B. Kirchner, 2011, Chemistry.

Enantiomerically Pure Bis(phosphanyl)carbaborane(12) Compounds

B. Kirchner, E. Hey‐Hawkins, P. Lönnecke, 2009 .

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

B. Kirchner, J. Friedrich, C. Spickermann, 2011, Journal of chemical theory and computation.

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

B. Kirchner, F. Müller-Plathe, F. Leroy, 2009, Journal of the American Chemical Society.

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

B. Kirchner, Promit Ray, Roman Elfgen, 2019, Physical chemistry chemical physics : PCCP.

Theoretical Methods for Supramolecular Chemistry

B. Kirchner, M. Reiher, 2012 .

Hydrogen Bonding in Mixtures of Dimethyl Sulfoxide and Cosolvents

B. Kirchner, J. Kiefer, K. Noack, 2011 .

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

B. Kirchner, A. Taubert, F. Leroux, 2017, Beilstein journal of nanotechnology.

Predicting miscibility of binary liquids from small cluster QCE calculations.

B. Kirchner, J. Ingenmey, Michael von Domaros, 2017, The Journal of chemical physics.

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

F. Kremer, B. Kirchner, M. Brehm, 2011, The journal of physical chemistry. B.

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

B. Kirchner, R. Caminiti, A. Mariani, 2015 .

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

B. Kirchner, Oldamur Hollóczki, J. Blasius, 2020, Physical chemistry chemical physics : PCCP.

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

B. Kirchner, Marc Brüssel, K. Muñiz, 2011, International journal of molecular sciences.

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

B. Kirchner, S. Gehrke, Roberto Macchieraldo, 2019, Physical chemistry chemical physics : PCCP.

Hygroscopic Protic Ionic Liquids as Electrolytes for Electric Double Layer Capacitors

B. Kirchner, Yuxin Liu, A. Balducci, 2022, SSRN Electronic Journal.

Predicting the Ionic Product of Water

B. Kirchner, R. Ludwig, F. Weinhold, 2017, Scientific Reports.

Fluorous Chemistry

C. Hunter, K. Houk, R. Naaman, 2012 .

Solar photo-inactivation of phytopathogens by trace level hydrogen peroxide and titanium dioxide photocatalysis

B. Kirchner, M. Teitel, K. A. Muszkat, 2005, Phytoparasitica.

Hydrogen Bonding in Mixtures of Dimethyl Sulfoxide and Cosolvents

B. Kirchner, J. Kiefer, K. Noack, 2011 .

Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives.

B. Kirchner, M. Brehm, J. Blasius, 2022, The journal of physical chemistry. A.

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

B. Kirchner, S. Verevkin, J. Ingenmey, 2018, The Journal of chemical physics.

Anharmonic correlated Debye model Debye–Waller factors

Nguyen Bao Trung, B. Kirchner, N. Hung, 2010 .

Choline saccharinate and choline acesulfamate: ionic liquids with low toxicities.

Colin R. Janssen, B. Kirchner, K. Driesen, 2007, The journal of physical chemistry. B.

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.

Wei Zhao, J. Thar, B. Kirchner, 2011, The journal of physical chemistry. B.

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

B. Kirchner, Friedrich Malberg, A. Pensado, 2012, Physical chemistry chemical physics : PCCP.

Cluster Analysis in Liquids: A Novel Tool in TRAVIS

B. Kirchner, M. Brehm, J. Blasius, 2022, J. Chem. Inf. Model..

What can clusters tell us about the bulk?: Peacemaker: Extended quantum cluster equilibrium calculations

Christian Spickermann, Frank Uhlig, Barbara Kirchner, 2011, Comput. Phys. Commun..

Quantum Cluster Equilibrium Theory Applied in Hydrogen Bond Number Studies of Water. 1. Assessment of the Quantum Cluster Equilibrium Model for Liquid Water.

B. Kirchner, S. Lehmann, C. Spickermann, 2009, Journal of chemical theory and computation.

Calculation of bulk properties of liquids and supercritical fluids from pure theory

B. Kirchner, H. Huber, A. Dyson, 1999 .

Fast anomalous diffusion of small hydrophobic species in water.

John M. Stubbs, D. Marx, B. Kirchner, 2002, Physical review letters.

Molecular transport: Catch the carbon dioxide.

B. Kirchner, Barbara Intemann, 2016, Nature chemistry.

Unexpected hydrogen bond dynamics in imidazolium-based ionic liquids.

A. Seitsonen, J. Thar, B. Kirchner, 2009, The journal of physical chemistry. B.

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

B. Kirchner, S. Zahn, Stefan Zahn, 2008, The journal of physical chemistry. A.

Dynamics of electron transfer in donor-acceptor complexes

M. Schreiber, B. Kirchner, C. Fuchs, 1995 .

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

J. Thar, B. Kirchner, S. Zahn, 2008, The journal of physical chemistry. B.

An abnormal N-heterocyclic carbene-carbon dioxide adduct from imidazolium acetate ionic liquids: the importance of basicity.

B. Kirchner, Oldamur Hollóczki, D. Firaha, 2014, Chemistry.

How can a carbene be active in an ionic liquid?

B. Kirchner, M. Brehm, Oldamur Hollóczki, 2014, Chemistry.

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

B. Kirchner, M. Brehm, Oldamur Hollóczki, 2013, The journal of physical chemistry. B.

Intermolecular forces in an ionic liquid ([Mmim][Cl]) versus those in a typical salt (NaCl).

F. Uhlig, J. Thar, B. Kirchner, 2008, Angewandte Chemie.

The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation

B. Kirchner, S. Waldvogel, Oldamur Hollóczki, 2017 .

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

B. Kirchner, E. Hey‐Hawkins, S. Zahn, 2008, Chemistry.

Theoretical bioinorganic chemistry: the electronic structure makes a difference.

F. Neese, B. Kirchner, F. Wennmohs, 2007, Current opinion in chemical biology.

Tin-lanthanoid donor-acceptor bonds.

B. Kirchner, S. Zahn, Kornelia Zeckert, 2010, Chemical communications.

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

F. Uhlig, B. Kirchner, S. Verevkin, 2011, Chemistry.

Cooperativity in ionic liquids.

T. Welton, J. Thar, B. Kirchner, 2006, The Journal of chemical physics.

How to Harvest Grotthuss Diffusion in Protic Ionic Liquid Electrolyte Systems.

B. Kirchner, J. Ingenmey, S. Gehrke, 2018, ChemSusChem.

Interfacial Domain Formation Enhances Electrochemical Synthesis.

B. Kirchner, S. Waldvogel, Oldamur Hollóczki, 2019, The journal of physical chemistry letters.

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

B. Kirchner, Oldamur Hollóczki, G. Schnakenburg, 2015, Inorganic chemistry.

Cobalt(II) complexes of nitrile-functionalized ionic liquids.

J. Fransaer, B. Kirchner, J. Wouters, 2010, Chemistry.

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

B. Kirchner, S. Stadlbauer, E. Hey‐Hawkins, 2009, Inorganic chemistry.

Task-specific ionic liquid for solubilizing metal oxides.

C. Glorieux, J. Thoen, B. Kirchner, 2006, The journal of physical chemistry. B.

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

B. Kirchner, C. Schalley, S. Kim, 2005, Journal of the American Chemical Society.

Quasi-Reversible Chloride Adsorption/Desorption through a Polycationic Organic Film on Cu(100)

B. Kirchner, P. Broekmann, D. Pham, 2007 .

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

K. Rissanen, B. Kirchner, C. Schalley, 2012, Organic & biomolecular chemistry.

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

B. Kirchner, C. Schalley, C. Spickermann, 2008, Chemistry.

Preparation and Characterization of Dinuclear Nickel(II) Complexes Containing N3Ni(μ1, 3‐SO3R)2(μ‐RCN4)NiN3 Cores: Crystal Structures and Magnetic Properties

B. Kirchner, Eva Perlt, B. Kersting, 2013 .

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

B. Kirchner, E. Hey‐Hawkins, S. Zahn, 2011 .

Synthesis and Thermolysis of the Phosphorus‐Rich Manganese(I) Complex [Mn2(μ‐Br){cyclo‐(P4tBu3)PtBu}(CO)6]: From Complexes to Metal Phosphides

B. Kirchner, E. Hey‐Hawkins, S. Gómez‐Ruiz, 2012 .

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

W. Reckien, B. Kirchner, S. Grimme, 2014, Beilstein journal of organic chemistry.

Uncovering individual hydrogen bonds in rotaxanes by frequency shifts.

W. Reckien, B. Kirchner, C. Schalley, 2010, Journal of the American Chemical Society.

Understanding the Complex Surface Interplay for Extraction: A Molecular Dynamics Study

B. Kirchner, J. Ingenmey, Roberto Macchieraldo, 2020, Chemistry.

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

B. Kirchner, Martin A. Thomas, 2016, The journal of physical chemistry letters.

Characterising the electronic structure of ionic liquids: an examination of the 1-butyl-3-methylimidazolium chloride ion pair.

Barbara Kirchner, Tom Welton, T. Welton, 2006, Chemistry.

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

W. Reckien, B. Kirchner, S. Zahn, 2009, Chemistry.

Surface redox chemistry of adsorbed viologens on Cu(100)

Nguyen Cao Truong Hai, B. Kirchner, P. Broekmann, 2006 .

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.

J. Thar, B. Kirchner, H. Steinrück, 2010, Chemistry.

The role of hydrogen atoms in interactions involving imidazolium-based ionic liquids

B. Kirchner, V. Kempter, 2010 .

A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes.

Barbara Kirchner, Markus Reiher, Jürg Hutter, 2004, Chemistry.

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

P. Malfreyt, B. Kirchner, A. Pádua, 2014, The journal of physical chemistry. B.

Structural and thermodynamic properties of fluid carbon dioxide from a new ab initio potential energy surface

B. Kirchner, G. Steinebrunner, H. Huber, 1998 .

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.

B. Kirchner, J. Lindner, P. Vöhringer, 2015, Physical chemistry chemical physics : PCCP.

Nitrile-functionalized pyridinium, pyrrolidinium, and piperidinium ionic liquids.

B. Kirchner, W. Dehaen, S. Zahn, 2011, The journal of physical chemistry. B.

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

B. Kirchner, A. Pensado, P. Groszewicz, 2018, Microporous and Mesoporous Materials.

Ion pairing in ionic liquids

Oldamur Hollóczki, Barbara Kirchner, B. Kirchner, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

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

T. Welton, B. Kirchner, Oldamur Hollóczki, 2014, Physical chemistry chemical physics : PCCP.

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

B. Kirchner, J. Friedrich, Michael von Domaros, 2016, The Journal of chemical physics.

Estimating the hydrogen bond energy.

J. Thar, B. Kirchner, S. Zahn, 2010, The journal of physical chemistry. A.

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

F. Neese, B. Kirchner, Simone Kossmann, 2007 .

Peptide-Based Materials

C. Hunter, K. Houk, R. Naaman, 2012 .

The Ionic Product of Water in the Eye of the Quantum Cluster Equilibrium

B. Kirchner, J. Ingenmey, Eva Perlt, 2022, Molecules.

Theoretical chemistry developments: from electronic structure to simulations.

F. Neese, B. Kirchner, 2015, Physical chemistry chemical physics : PCCP.

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

J. Thar, B. Kirchner, S. Zahn, 2010, The Journal of chemical physics.

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.

C. Glorieux, B. Kirchner, W. Dehaen, 2014, Physical chemistry chemical physics : PCCP.

Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method

B. Kirchner, S. Gehrke, Sascha Gehrke, 2020, Journal of Chemical & Engineering Data.

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

B. Kirchner, Oldamur Hollóczki, Friedrich Malberg, 2015, Structural Chemistry.

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

B. Baytekin, W. Reckien, B. Kirchner, 2009, Chemistry.

A theoretical and experimental chemist's joint view on hydrogen bonding in ionic liquids and their binary mixtures.

Sebastian B. C. Lehmann, B. Kirchner, M. Brehm, 2014, Topics in current chemistry.

Influence of Complexing Additives on the Reversible Deposition/Dissolution of Magnesium in an Ionic Liquid

B. Kirchner, R. Behm, J. Schnaidt, 2021 .

The structure of a DMSO-water mixture from Car-Parrinello simulations

J. Hutter, B. Kirchner, 2002 .

Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory.

B. Kirchner, S. Ehlert, S. Grimme, 2021, The Journal of chemical physics.

Predicting the Ionic Product of Water

B. Kirchner, R. Ludwig, F. Weinhold, 2017, Scientific Reports.

Quantum Cluster Equilibrium

B. Kirchner, F. Weinhold, S. Lehmann, 2014 .

HYDROPHOBIC HYDRATION FROM CAR–PARRINELLO SIMULATIONS

J. Hutter, B. Kirchner, C. Mundy, 2004 .

Hydrophobic Solvation in Liquid Water Via Car-Parrinello Molecular Dynamics: Progress and First Results

D. Marx, B. Kirchner, 2002 .

A one-parameter quantum cluster equilibrium approach.

B. Kirchner, M. Brehm, Marc Brüssel, 2012, The Journal of chemical physics.

CO2 Absorption in the Protic Ionic Liquid Ethylammonium Nitrate

B. Kirchner, D. Firaha, 2014 .

Vibrational signatures of anionic cyano groups in imidazolium ionic liquids

B. Kirchner, Henry Weber, J. Kiefer, 2017 .

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

Barbara Kirchner, Martin Brehm, B. Kirchner, 2011, Journal of Cheminformatics.

Ionic liquids from theoretical investigations.

B. Kirchner, 2010, Topics in current chemistry.

Anharmonicity of Vibrational Modes in Hydrogen Chloride-Water Mixtures.

B. Kirchner, Eva Perlt, A. Kelterer, 2019, Journal of chemical theory and computation.

Dynamics at a Janus Interface

Michael von Domaros, D. Bratko, B. Kirchner, 2013 .

Relativistic all-electron molecular dynamics simulations.

Barbara Kirchner, J. Thar, B. Kirchner, 2009, The Journal of chemical physics.

Multiresolution calculation of ionic liquids

B. Kirchner, A. Pádua, Oldamur Hollóczki, 2015 .

Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters

B. Kirchner, A. Balducci, T. Stettner, 2021, ChemSusChem.

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

Sebastian B. C. Lehmann, T. Welton, J. Thar, 2008, The Journal of chemical physics.

Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part

B. Kirchner, M. Brehm, A. Pensado, 2013 .

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.

B. Kirchner, M. Brehm, A. Pensado, 2012, Physical chemistry chemical physics : PCCP.

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

Barbara Kirchner, Markus Reiher, B. Kirchner, 2002, Journal of the American Chemical Society.

Depolarization of water in protic ionic liquids.

B. Kirchner, L. Delle Site, S. Zahn, 2011, Physical chemistry chemical physics : PCCP.

Multiscale Molecular Methods in Applied Chemistry

Jadran Vrabec, Barbara Kirchner, B. Kirchner, 2012 .

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

B. Kirchner, D. Macfarlane, S. Zahn, 2015, Physical chemistry chemical physics : PCCP.

Real-world predictions from ab initio molecular dynamics simulations.

Barbara Kirchner, Jürg Hutter, J. Hutter, 2012, Topics in current chemistry.

Self-aggregation of stilbazolium ion pairs in liquid chloroform. A molecular dynamics study

B. Kirchner, Oldamur Hollóczki, B. Champagne, 2021, Journal of Molecular Liquids.

Unimolecular and Supramolecular Electronics II: Chemistry and Physics Meet at Metal-Molecule Interfaces

C. Hunter, M. Ratner, K. Houk, 2012 .

Voronoi dipole moments for the simulation of bulk phase vibrational spectra.

B. Kirchner, M. Brehm, Martin A. Thomas, 2015, Physical chemistry chemical physics : PCCP.

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

Barbara Kirchner, Jürg Hutter, J. Hutter, 2004, The Journal of chemical physics.

A Molecular Level Understanding of Template Effects in Ionic Liquids.

B. Kirchner, Oldamur Hollóczki, Roman Elfgen, 2017, Accounts of chemical research.

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

A. Seitsonen, J. Thar, B. Kirchner, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

Charge Spreading in Deep Eutectic Solvents.

Doreen Mollenhauer, Barbara Kirchner, Stefan Zahn, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

B. Kirchner, W. Dehaen, I. Vankelecom, 2013, The journal of physical chemistry. B.

Addressing Methionine in Molecular Design through Directed Sulfur-Halogen Bonds.

Barbara Kirchner, Andreas Lange, Stefan Zahn, 2011, Journal of chemical theory and computation.

TiCl4 Dissolved in Ionic Liquid Mixtures from Аb Initio Molecular Dynamics Simulations

B. Kirchner, B. Smarsly, L. Esser, 2020, Molecules.

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

B. Kirchner, B. Smarsly, S. Zahn, 2018, ACS omega.

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

B. Kirchner, M. Brehm, Oldamur Hollóczki, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

B. Kirchner, L. Delle Site, S. Zahn, 2011, Journal of chemical theory and computation.

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

B. Kirchner, M. Brehm, Oldamur Hollóczki, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

B. Kirchner, Oldamur Hollóczki, A. Pensado, 2013, The Journal of chemical physics.

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

B. Kirchner, Andreas Hansen, S. Grimme, 2018, The Journal of chemical physics.

Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes.

B. Kirchner, A. Balducci, Promit Ray, 2018, The journal of physical chemistry. B.

Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids.

B. Kirchner, A. Balducci, T. Vogl, 2017, The journal of physical chemistry. B.

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

B. Kirchner, M. Korth, Oldamur Hollóczki, 2016, The Journal of chemical physics.

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

B. Kirchner, C. Bertucci, R. Zanasi, 2014, The journal of physical chemistry. A.

Adsorption Behavior of the 1,3-Dimethylimidazolium Thiocyanate and Tetracyanoborate Ionic Liquids at Anatase (101) Surface

B. Kirchner, Henry Weber, T. Bredow, 2015 .

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

B. Kirchner, A. Pádua, Friedrich Malberg, 2020, The journal of physical chemistry. B.

Charge transfer and polarisability in ionic liquids: a case study.

B. Kirchner, A. Pádua, F. Philippi, 2022, Physical chemistry chemical physics : PCCP.

Unrestricted Floating Orbitals for the Investigation of Open Shell Systems

Barbara Kirchner, Eva Perlt, B. Kirchner, 2016 .

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

M. A. Ortuño, B. Kirchner, N. López, 2019, The journal of physical chemistry letters.

Unraveling the nano-structure of a glassy CaO-FeO-SiO2 slag by molecular dynamics simulations

A. Peys, Y. Pontikes, B. Kirchner, 2020 .

Chemistry Dissolved in Ionic Liquids. A Theoretical Perspective.

B. Kirchner, Oldamur Hollóczki, J. Blasius, 2022, The journal of physical chemistry. B.

Ab initio molecular dynamics simulations of SO2 solvation in choline chloride/glycerol deep eutectic solvent

Dzmitry S. Firaha, Barbara Kirchner, Agílio A. H. Pádua, 2017 .

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

Barbara Kirchner, B. Kirchner, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

B. Kirchner, M. Brehm, Oldamur Hollóczki, 2013, Physical chemistry chemical physics : PCCP.

Melting curve for argon calculated from pure theory

B. Kirchner, G. Steinebrunner, H. Huber, 1997 .

Nuclear quadrupole coupling constant of 21Ne in the neon dimer and its influence on the T1 NMR relaxation time in fluid neon

B. Kirchner, Asger Halkier, M. Jaszuński, 2000 .

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

Stefan Grimme, Barbara Kirchner, Waldemar Hujo, 2012, Physical chemistry chemical physics : PCCP.

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

B. Kirchner, M. Brehm, Oldamur Hollóczki, 2014, The Journal of chemical physics.

Significant Cation Effects in Carbon Dioxide–Ionic Liquid Systems

B. Kirchner, Oldamur Hollóczki, D. Szieberth, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations

W. Reckien, B. Kirchner, Eva Perlt, 2021, Advanced Theory and Simulations.

Melting curves for neon calculated from pure theory

B. Kirchner, G. Steinebrunner, H. Huber, 1998 .

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

B. Kirchner, A. Balducci, T. Stettner, 2019, ChemSusChem.

The Structure of Imidazolium-Based Ionic Liquids: Insights From Ion-Pair Interactions

I. Gould, B. Kirchner, P. Hunt, 2007 .

ab initio Calculation of 33S Quadrupole Coupling Constants. Reanalysis of the 33S Hyperfine Structure in the Rotational Spectrum of Thiirane

B. Kirchner, J. Grabow, I. Merke, 1997 .

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

B. Kirchner, L. Delle Site, M. Brehm, 2012, Journal of chemical theory and computation.

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

Barbara Kirchner, B. Kirchner, 2005, The Journal of chemical physics.

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

Sebastian B. C. Lehmann, B. Kirchner, S. Lehmann, 2010, Physical chemistry chemical physics : PCCP.

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

B. Kirchner, E. H. Hardy, D. Searles, 2003 .

Ionic Liquid Induced Band Shift of Titanium Dioxide.

B. Kirchner, Henry Weber, 2016, ChemSusChem.

Toward an Accurate Modeling of Ionic Liquid–TiO2 Interfaces

B. Kirchner, M. Salanne, Henry Weber, 2015 .

Theoretical Investigation of the Te4Br2 Molecule in Ionic Liquids

B. Kirchner, Oldamur Hollóczki, M. Ruck, 2017 .

On the ideality of binary mixtures of ionic liquids.

B. Kirchner, M. Brehm, Marc Brüssel, 2012, Physical chemistry chemical physics : PCCP.

Structure and lifetimes in ionic liquids and their mixtures.

T. Welton, B. Kirchner, M. Brehm, 2018, Faraday discussions.

Hydrogen bond detection.

Barbara Kirchner, J. Thar, B. Kirchner, 2006, The journal of physical chemistry. A.

Computer-Aided Design of Ionic Liquids as CO2 Absorbents.

B. Kirchner, Oldamur Hollóczki, D. Firaha, 2015, Angewandte Chemie.

Floating orbital molecular dynamics simulations.

Barbara Kirchner, Eva Perlt, Marc Brüssel, 2014, Physical chemistry chemical physics : PCCP.

Density functional embedding for molecular systems

Marcella Iannuzzi, Barbara Kirchner, Jürg Hutter, 2006 .

Interactions and structure of ionic liquids on graphene and carbon nanotubes surfaces

B. Kirchner, A. Pádua, M. Gomes, 2014 .

Synergistic Catalysis in Heterobimetallic Complexes for Homogeneous Carbon Dioxide Hydrogenation

B. Kirchner, E. Hey‐Hawkins, Oldamur Hollóczki, 2023, Molecules.

How do alternative amino acids behave in water? A comparative ab initio molecular dynamics study of solvated α-amino acids and B. Kirchner, Oldamur Hollóczki, J. Blasius, 2022, Journal of Molecular Liquids.

Comparison between ab initio and polarizable molecular dynamics simulations of 1-butyl-3-methylimidazolium tetrafluoroborate and chloride in water

Fiona L. Kearns, B. Kirchner, H. Woodcock, 2021 .

Strong Microheterogeneity in Novel Deep Eutectic Solvents.

B. Kirchner, A. Pádua, Friedrich Malberg, 2019, Chemphyschem : a European journal of chemical physics and physical chemistry.

Preface: Special Topic on Chemical Physics of Ionic Liquids.

B. Kirchner, M. Fayer, S. Perkin, 2018, Journal of Chemical Physics.

Molecular level insight into the solvation of cellulose in deep eutectic solvents.

B. Kirchner, Vahideh Alizadeh, 2021, The Journal of chemical physics.

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

B. Kirchner, D. Firaha, Mikhail Kavalchuk, 2015, Journal of Solution Chemistry.

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

B. Kirchner, S. Lehmann, C. Spickermann, 2008, The Journal of chemical physics.

Multifaceted Water Dynamics in Spherical Nanocages

G. Hummer, D. Bratko, B. Kirchner, 2019, The Journal of Physical Chemistry C.

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

Barbara Kirchner, Markus Reiher, Boris Le Guennic, 2008, Inorganic chemistry.

Nitrogen fixation under mild ambient conditions: part I--the initial dissociation/association step at molybdenum triamidoamine complexes.

Barbara Kirchner, Markus Reiher, Boris Le Guennic, 2005, Chemistry.

Theoretical study of catalytic dinitrogen reduction under mild conditions.

Barbara Kirchner, Markus Reiher, Boris Le Guennic, 2005, Inorganic chemistry.

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

B. Kirchner, K. Binnemans, S. Gehrke, 2019, The journal of physical chemistry. B.

Complex Structural and Dynamical Interplay of Cyano-Based Ionic Liquids.

B. Kirchner, Henry Weber, 2016, The journal of physical chemistry. B.

Frequency analysis of amide-linked rotaxane mimetics.

W. Reckien, B. Kirchner, S. Peyerimhoff, 2006, The journal of physical chemistry. A.

s-Tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations

J. Hutter, B. Kirchner, M. Odelius, 2004 .

11th German Conference on Chemoinformatics (GCC 2015)

Timothy Clark, Jonathan W. Essex, Peter Kolb, 2016, J. Cheminformatics.

Binary systems from quantum cluster equilibrium theory.

B. Kirchner, Marc Brüssel, S. Lehmann, 2011, The Journal of chemical physics.

A stable six-coordinate intermediate in ammonia-dinitrogen exchange at Schrock's molybdenum catalyst.

Barbara Kirchner, Markus Reiher, Stephan Schenk, 2009, Chemistry.

Ionic Liquid-Based Low-Temperature Synthesis of Crystalline Ti(OH)OF·0.66H2O: Elucidating the Molecular Reaction Steps by NMR Spectroscopy and Theoretical Studies

B. Kirchner, B. Smarsly, L. Esser, 2022, ACS omega.

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

B. Kirchner, D. Searles, H. Huber, 2002 .

Electric field gradients are highly pair-additive

B. Kirchner, D. Searles, P. Vogt, 2001 .

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

B. Kirchner, M. Khraisheh, J. Jacquemin, 2014 .

Cluster-weighting in Bulk Phase Vibrational Circular Dichroism.

B. Kirchner, J. Blasius, 2020, The journal of physical chemistry. B.

Hydrogen Bonding and Vaporization Thermodynamics in Hexafluoroisopropanol‐Acetone and ‐Methanol Mixtures. A Joined Cluster Analysis and Molecular Dynamic Study

B. Kirchner, Oldamur Hollóczki, J. Ingenmey, 2021, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

A. Seitsonen, B. Kirchner, P. Madden, 2013, Faraday discussions.

Stronger Together! Mechanistic Investigation into Synergistic Effects during Homogeneous Carbon Dioxide Hydrogenation Using a Heterobimetallic Catalyst.

B. Kirchner, E. Hey‐Hawkins, P. Lönnecke, 2023, Inorganic chemistry.

Ab initio calculation of the NMR spin-lattice relaxation time and the diffusion coefficient of 21Ne in liquid and supercritical states

B. Kirchner, E. Ermakova, G. Steinebrunner, 1998 .

Highly Ordered 2D Hydrogen‐Bonded Structures of a Tetralactam Macrocycle on the Au(111) Surface

W. Reckien, B. Kirchner, C. Schalley, 2007 .

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

J. Thar, B. Kirchner, R. Hovorka, 2007, Journal of chemical theory and computation.

How is CO2 absorbed into a deep eutectic solvent?

B. Kirchner, L. Esser, Vahideh Alizadeh, 2021, The Journal of chemical physics.

Green Chemistry from Supercomputers: Car-Parrinello Simulations of Emim-Chloroaluminates Ionic Liquids

A. Seitsonen, B. Kirchner, 2008 .

EPR Spectroscopy: Applications in Chemistry and Biology

C. Hunter, B. Kirchner, S. Ley, 2012 .

A wavefunction-based criterion for the detection of intermolecular interactions in molecular dynamics simulations

Barbara Kirchner, Markus Reiher, B. Kirchner, 2003 .

Peacemaker 2: Making clusters talk about binary mixtures and neat liquids

Eva Perlt, Michael von Domaros, Johannes Ingenmey, 2018, SoftwareX.

A Molecular Level Understanding of Template Effects in Ionic Liquids.

B. Kirchner, Oldamur Hollóczki, Roman Elfgen, 2017, Accounts of chemical research.

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

P. Malfreyt, B. Kirchner, A. Pádua, 2012, The journal of physical chemistry. B.

What keeps ionic liquids in flow?

J. Thar, B. Kirchner, G. Bruns, 2008, Physical chemistry chemical physics : PCCP.

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

B. Kirchner, E. H. Hardy, D. Searles, 2004, Journal of the American Chemical Society.

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

B. Kirchner, D. Searles, P. Vogt, 2000 .

Molecular simulation of the vapour–liquid phase coexistence of neon and argon using ab initio potentials

B. Kirchner, R. Sadus, P. Vogt, 2001 .

Floating orbital molecular dynamics simulations.

B. Kirchner, Marc Brüssel, Eva Perlt, 2014, Physical chemistry chemical physics : PCCP.

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

B. Kirchner, L. Delle Site, Friedrich Malberg, 2012, Journal of chemical theory and computation.

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.

B. Kirchner, J. Lindner, P. Vöhringer, 2015, Physical chemistry chemical physics : PCCP.

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

B. Kirchner, Friedrich Malberg, A. Pensado, 2012, Physical chemistry chemical physics : PCCP.

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

B. Kirchner, Marc Brüssel, T. Voigt, 2011, Physical chemistry chemical physics : PCCP.

A Cluster Approach for Activity Coefficients: General Theory and Implementation

B. Kirchner, J. Blasius, Gwydyon Marchelli, 2019, Journal of Chemical & Engineering Data.

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

B. Kirchner, Philipp J. di Dio, C. Stark, 2010 .

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

B. Kirchner, W. Dehaen, I. Vankelecom, 2013, Journal of Physical Chemistry B.

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

B. Kirchner, Philipp J. di Dio, Martin Brehm, 2011, Journal of chemical theory and computation.

Importance of structural motifs in liquid hydrogen fluoride.

B. Kirchner, J. Friedrich, Eva Perlt, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors

K. Persson, B. Kirchner, Tamara Husch, 2016 .