Barbara Kirchner : rechercher sur Z-Library

Année:

2006

Langue:

english

Fichier:

PDF, 913 KB

english, 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

Till Cremer, Claudia Kolbeck, Kevin R. J. Lovelock, Natalia Paape, René Wölfel, Peter S. Schulz, Peter Wasserscheid, Henry Weber, Jens Thar, Barbara Kirchner, Florian Maier, Hans-Peter Steinrück

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 921 KB

english, 2010

Eigen or Zundel Ion: News from Calculated and Experimental Photoelectron Spectroscopy

Journal:

ChemPhysChem

Année:

2007

Langue:

english

Fichier:

PDF, 142 KB

english, 2007

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

Kirchner, Barbara, Reiher, Markus

Journal:

Physics Reports

Année:

2007

Langue:

english

Fichier:

PDF, 15.66 MB

english, 2007

The Secret of Dimethyl Sulfoxide−Water Mixtures. A Quantum Chemical Study of 1DMSO− n Water Clusters

Journal:

Journal of the American Chemical Society

Année:

2002

Langue:

english

Fichier:

PDF, 201 KB

english, 2002

Computing vibrational spectra from ab initio molecular dynamics

Thomas, Martin, Brehm, Martin, Fligg, Reinhold, Vöhringer, Peter, Kirchner, Barbara

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 4.36 MB

english, 2013

Binary systems from quantum cluster equilibrium theory

Brüssel, Marc, Perlt, Eva, Lehmann, Sebastian B. C., von Domaros, Michael, Kirchner, Barbara

Journal:

Zahn, Stefan, Thar, Jens, Kirchner, Barbara

Année:

2011

Langue:

english

Fichier:

PDF, 1.18 MB

english, 2011

Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH[sub 3]NH[sub 3]][NO[sub 3]]) from ab initio molecular dynamics simulations

Journal:

Kirchner, Barbara, Vrabec, Jadran

Année:

2010

Langue:

english

Fichier:

PDF, 2.10 MB

english, 2010

[Topics in Current Chemistry] Multiscale Molecular Methods in Applied Chemistry Volume 307 || First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes

Année:

2012

Langue:

english

Fichier:

PDF, 1.01 MB

english, 2012

Choline Saccharinate and Choline Acesulfamate: Ionic Liquids with Low Toxicities

Nockemann, Peter, Thijs, Ben, Driesen, Kris, Janssen, Colin R., Van Hecke, Kristof, Van Meervelt, Luc, Kossmann, Simone, Kirchner, Barbara, Binnemans, Koen

Journal:

Journal of Physical Chemistry B

Année:

2007

Langue:

english

Fichier:

PDF, 347 KB

english, 2007

Synthesis of Chiral Self-Assembling Rhombs and Their Characterization in Solution, in the Gas Phase, and at the Liquid−Solid Interface

Jeong, Kyung Seok, Kim, Sun Young, Shin, Ueon-Sang, Kogej, Michael, Hai, Nguyen T. M., Broekmann, Peter, Jeong, Nakcheol, Kirchner, Barbara, Reiher, Markus, Schalley, Christoph A.

Journal:

Journal of the American Chemical Society

Année:

2005

Langue:

english

Fichier:

PDF, 1.42 MB

english, 2005

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

Heretsch, Philipp, Büttner, Anita, Tzagkaroulaki, Lito, Zahn, Stefan, Kirchner, Barbara, Giannis, Athanassios

Journal:

Chemical Communications

Année:

2011

Langue:

english

Fichier:

PDF, 1.30 MB

english, 2011

[Topics in Current Chemistry] Electronic Effects in Organic Chemistry Volume 351 ||

Kirchner, Barbara

Année:

2014

Langue:

english

Fichier:

PDF, 3.84 MB

english, 2014

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

Kirchner, Barbara

Journal:

Brüssel, Marc, Di Dio, Philipp J., Muñiz, Kilian, Kirchner, Barbara

Année:

2005

Langue:

english

Fichier:

PDF, 490 KB

english, 2005

Book reviews

Fitzmaurice, John, Kirchner, Emil, George, Stephen, Featherstone, Kevin, Sieveking, Klaus, Berghahn, V.R., Sassoon, Donald, Padgett, Stephen, Pridham, Geoffrey, Marshall, Barbara, Hainsworth, Paul, Mo

Journal:

West European Politics

Année:

1985

Langue:

english

Fichier:

PDF, 929 KB

english, 1985

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

Journal:

International Journal of Molecular Sciences

Année:

2011

Langue:

english

Fichier:

PDF, 3.42 MB

english, 2011

Introducing phase transitions to quantum chemistry: From Trouton’s rule to first principles vaporization entropies

Spickermann, Christian, Lehmann, Sebastian B. C., Kirchner, Barbara

Journal:

Firaha, Dzmitry S., Thomas, Martin, Hollóczki, Oldamur, Korth, Martin, Kirchner, Barbara

Année:

2008

Langue:

english

Fichier:

PDF, 666 KB

english, 2008

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

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 19.52 MB

english, 2016

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

Perlt, Eva, Ray, Promit, Hansen, Andreas, Malberg, Friedrich, Grimme, Stefan, Kirchner, Barbara

Journal:

Ingenmey, Johannes, Blasius, Jan, Marchelli, Gwydyon, Riegel, Alexander, Kirchner, Barbara

Année:

2018

Langue:

english

Fichier:

PDF, 7.12 MB

english, 2018

A Cluster Approach for Activity Coefficients: General Theory and Implementation

Journal:

Journal of Chemical & Engineering Data

Année:

2018

Langue:

english

Fichier:

PDF, 672 KB

english, 2018

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

Blasius, Jan, Elfgen, Roman, HollÃ³czki, Oldamur, Kirchner, Barbara

Journal:

Physical Chemistry Chemical Physics

Année:

2020

Fichier:

PDF, 6.95 MB

2020

Chemical Accuracy Obtained in an Ab Initio Molecular Dynamics Simulation of a Fluid by Inclusion of a Three-Body Potential

Barbara Kirchner, Elena Ermakova, Jan Solca, Hanspeter Huber

Journal:

Markus Reiher, Barbara Kirchner

Année:

1998

Langue:

english

Fichier:

PDF, 119 KB

english, 1998

A C2v-Symmetric Barbaralane

Journal:

Angewandte Chemie

Année:

2002

Langue:

english

Fichier:

PDF, 146 KB

english, 2002

A C2v-Symmetric Barbaralane

Markus Reiher, Barbara Kirchner

Journal:

Angewandte Chemie International Edition

Année:

2002

Langue:

english

Fichier:

PDF, 146 KB

english, 2002

Zwischenmolekulare Kräfte einer ionischen Flüssigkeit ([Mmim][Cl]) im Vergleich mit denen eines typischen Salzes (NaCl)

Stefan Zahn, Frank Uhlig, Jens Thar, Christian Spickermann, Barbara Kirchner

Journal:

Angewandte Chemie

Année:

2008

Langue:

german

Fichier:

PDF, 468 KB

german, 2008

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

Stefan Zahn, Frank Uhlig, Jens Thar, Christian Spickermann, Barbara Kirchner

Journal:

Angewandte Chemie International Edition

Année:

2008

Langue:

english

Fichier:

PDF, 471 KB

english, 2008

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

Markus Reiher, Barbara Kirchner, Jürg Hutter, Dieter Sellmann, Bernd Artur Hess

Journal:

Année:

2004

Langue:

english

Fichier:

PDF, 463 KB

english, 2004

Car–Parrinello Molecular Dynamics Study of the Initial Dinitrogen Reduction Step in Sellmann-Type Nitrogenase Model Complexes

Barbara Kirchner, Markus Reiher, Andreas Hille, Jürg Hutter, Bernd A. Hess

Journal:

Boris Le Guennic, Barbara Kirchner, Markus Reiher

Année:

2005

Langue:

english

Fichier:

PDF, 230 KB

english, 2005

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

Journal:

Christian Spickermann, Thorsten Felder, Christoph A. Schalley, Barbara Kirchner

Année:

2005

Langue:

english

Fichier:

PDF, 686 KB

english, 2005

How Can Rotaxanes Be Modified by Varying Functional Groups at the Axle?—A Combined Theoretical and Experimental Analysis of Thermochemistry and Electronic Effects

Journal:

Santiago Gómez-Ruiz, Stefan Zahn, Barbara Kirchner, Winfried Böhlmann, Evamarie Hey-Hawkins

Année:

2008

Langue:

english

Fichier:

PDF, 459 KB

english, 2008

PP Bond Cleavage of Tetraphenyltetraphosphane-1,4-diide Facilitated by Nickel(0)

Journal:

Année:

2008

Langue:

english

Fichier:

PDF, 318 KB

english, 2008

Towards Allosteric Receptors: Adjustment of the Rotation Barrier of 2,2′-Bipyridine Derivatives

Stefan Zahn, Werner Reckien, Barbara Kirchner, Holger Staats, Jens Matthey, Arne Lützen

Journal:

Stephan Schenk, Barbara Kirchner, Markus Reiher

Année:

2009

Langue:

english

Fichier:

PDF, 636 KB

english, 2009

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

Journal:

Bilge Baytekin, H. Tarik Baytekin, Uwe Hahn, Werner Reckien, Barbara Kirchner, Christoph A. Schalley

Année:

2009

Langue:

english

Fichier:

PDF, 634 KB

english, 2009

Dendrimer Disassembly in the Gas Phase: A Cascade Fragmentation Reaction of Fréchet Dendrons

Journal:

Stefan Zahn, René Frank, Prof. Eva Hey-Hawkins, Prof. Barbara Kirchner

Année:

2009

Langue:

english

Fichier:

PDF, 611 KB

english, 2009

Pnicogen Bonds: A New Molecular Linker?

Journal:

Christian Spickermann, Thorsten Felder, Christoph A. Schalley, Barbara Kirchner

Année:

2011

Langue:

english

Fichier:

PDF, 418 KB

english, 2011

How Can Rotaxanes Be Modified by Varying Functional Groups at the Axle?—A Combined Theoretical and Experimental Analysis of Thermochemistry and Electronic Effects

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 105 KB

english, 2010

Cover Picture: 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 (Chem. Eur. J. 30/2010)

Till Cremer, Claudia Kolbeck, Kevin R. J. Lovelock, Natalia Paape, René Wölfel, Peter S. Schulz, Peter Wasserscheid, Henry Weber, Jens Thar, Barbara Kirchner, Florian Maier, Hans-Peter Steinrück

Journal:

Dr. Karsten Voss, Martin Becker, Dr. Alexander Villinger, Vladimir N. Emel'yanenko, Dr. Robert Hellmann, Prof. Barbara Kirchner, Dr. Frank Uhlig, Prof. Dr. Sergey P. Verevkin, Prof. Dr. Axel Schulz

Année:

2010

Langue:

english

Fichier:

PDF, 1003 KB

english, 2010

Ionic Liquids Containing the Triply Negatively Charged Tricyanomelaminate Anion and a B(C6F5)3 Adduct Anion

Journal:

Hanspeter Huber, Anthony J. Dyson, Barbara Kirchner

Année:

2011

Langue:

english

Fichier:

PDF, 755 KB

english, 2011

ChemInform Abstract: Calculation of Bulk Properties of Liquids and Supercritical Fluids from Pure Theory

Journal:

ChemInform

Année:

1999

Fichier:

PDF, 24 KB

1999

ChemInform Abstract: Ionic Liquids from Theoretical Investigations

Philipp Heretsch, Anita Buettner, Lito Tzagkaroulaki, Stefan Zahn, Barbara Kirchner, Athanassios Giannis

Journal:

ChemInform

Année:

2011

Fichier:

PDF, 18 KB

2011

ChemInform Abstract: exo-Cyclopamine — A Stable and Potent Inhibitor of Hedgehog-Signaling.

Journal:

ChemInform

Année:

2011

Fichier:

PDF, 21 KB

2011

Book Review: Relativistic Electronic Structure Theory—Part 1. Fundamentals. Editor P. Schwerdtfeger