Main Content

Publications

2025

26.	Rinto Thomas, Praveen Prabhakar, D. J. Tobias, Michael von Domaros Insights into Dermal Permeation of Skin Oil Oxidation Products from Enhanced Sampling Molecular Dynamics Simulation J. Phys. Chem. B (2025), in press. DOI: 10.1021/acs.jpcb.4c08090.
25.	Michael von Domaros, Douglas J. Tobias Molecular Dynamics Simulations of the Interactions of Organic Compounds at Indoor Relevant Surfaces Annu. Rev. Phys. Chem. (2025), in press. DOI: 10.1146/annurev-physchem-083122-123017.

2022

24.	Zilin Zhou, Pascale S. J. Lakey, Michael von Domaros, Natsuko Wise, Douglas J. Tobias, Manabu Shiraiwa, Jonathan P. D. Abbatt Multiphase Ozonolysis of Oleic Acid-Based Lipids: Quantitation of Major Products and Kinetic Multilayer Modeling Environ. Sci. Technol. 56 (2022). DOI: 10.1021/acs.est.2c01163.
23.	Barbara Kirchner, Johannes Ingenmey, Michael von Domaros, Eva Perlt The Ionic Product of Water in the Eye of the Quantum Cluster Equilibrium Molecules 27 (2022). DOI: 10.3390/molecules27041286.

2021

22.	Michael von Domaros, Yangdongling Liu, Jana L. Butman, Eva Perlt, Franz M. Geiger, Douglas J. Tobias Molecular Orientation at the Squalene/Air Interface from Sum Frequency Generation Spectroscopy and Atomistic Modeling J. Phys. Chem. B 125 (2021). DOI: 10.1021/acs.jpcb.0c11158.

2020

21.	Michael von Domaros, Pascale S. J. Lakey, Manabu Shiraiwa, Douglas J. Tobias Multiscale Modeling of Human Skin Oil-Induced Indoor Air Chemistry: Combining Kinetic Models and Molecular Dynamics J. Phys. Chem. B 124 (2020). DOI: 10.1021/acs.jpcb.0c02818.

2019

20.	Ryan Clark, Michael von Domaros, Alastair J. S. McIntosh, Alenka Luzar, Barbara Kirchner, Tom Welton Effect of an external electric field on the dynamics and intramolecular structures of ions in an ionic liquid J. Chem. Phys. 151 (2019). DOI: 10.1063/1.5129367.
19.	Manabu Shiraiwa, Nicola Carslaw, Douglas J. Tobias, Michael S. Waring, Donghyun Rim, Glenn Morrison, Pascale S. J. Lakey, Magdalena Kruza, Michael von Domaros, Bryan E. Cummings, Youngbo Won Modelling consortium for chemistry of indoor environments (MOCCIE): integrating chemical processes from molecular to room scales Environ. Sci. Process. Impacts 21 (2019). DOI: 10.1039/c9em00123a.
18.	Pascale S. J. Lakey, Glenn C. Morrison, Youngbo Won, Krista M. Parry, Michael von Domaros, Douglas J. Tobias, Donghyun Rim, Manabu Shiraiwa The impact of clothing on ozone and squalene ozonolysis products in indoor environments Commun. Chem. 2 (2019). DOI: 10.1038/s42004-019-0159-7.
17.	Michael von Domaros, Dusan Bratko, Barbara Kirchner, Gerhard Hummer, Alenka Luzar Multifaceted Water Dynamics in Spherical Nanocages J. Phys. Chem. C 123 (2019). DOI: 10.1021/acs.jpcc.8b11567.
16.	Jan Blasius, Johannes Ingenmey, Eva Perlt, Michael von Domaros, Oldamur Hollóczki, Barbara Kirchner Predicting Mole-Fraction-Dependent Dissociation for Weak Acids Angew. Chem. Int. Ed. 58 (2019). DOI: 10.1002/anie.201811839.
15.	Mahdi Shafiei, Michael von Domaros, Dusan Bratko, Alenka Luzar Anisotropic structure and dynamics of water under static electric fields J. Chem. Phys. 150 (2019). DOI: 10.1063/1.5079393.

2018

14.	Michael von Domaros, Eva Perlt, Johannes Ingenmey, Gwydyon Marchelli, Barbara Kirchner Peacemaker 2: Making clusters talk about binary mixtures and neat liquids SoftwareX 7 (2018). DOI: 10.1016/j.softx.2018.11.002.
13.	Johannes Ingenmey, Michael von Domaros, Eva Perlt, Sergey P. Verevkin, Barbara Kirchner Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory J. Chem. Phys. 148 (2018). DOI: 10.1063/1.5010791.
12.	Sascha Gehrke, Michael von Domaros, Ryan Clark, Oldamur Hollóczki, Martin Brehm, Tom Welton, Alenka Luzar, Barbara Kirchner Structure and lifetimes in ionic liquids and their mixtures Faraday Discuss. 206 (2018). DOI: 10.1039/c7fd00166e.

2017

11.	Eva Perlt, Michael von Domaros, Barbara Kirchner, Ralf Ludwig, Frank Weinhold Predicting the Ionic Product of Water Sci. Rep. 7 (2017). DOI: 10.1038/s41598-017-10156-w.
10.	Johannes Ingenmey, Michael von Domaros, Barbara Kirchner Predicting miscibility of binary liquids from small cluster {QCE} calculations J. Chem. Phys. 146 (2017). DOI: 10.1063/1.4980032.
9.	Michael von Domaros, Eva Perlt Anharmonic effects in the quantum cluster equilibrium method J. Chem. Phys. 146 (2017). DOI: 10.1063/1.4978958.

2016

8.	Michael von Domaros, Sascha Jähnigen, Joachim Friedrich, Barbara Kirchner Quantum cluster equilibrium model of N-methylformamide–water binary mixtures J. Chem. Phys. 144 (2016). DOI: 10.1063/1.4941278.

2015

Denis Czurlok, Michael von Domaros, Martin Thomas, Jeannine Gleim, Jörg Lindner, Barbara Kirchner, Peter Vöhringer
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
Phys. Chem. Chem. Phys. 17 (2015). DOI: 10.1039/c5cp05237h.

2013

6.	Michael von Domaros, Dusan Bratko, Barbara Kirchner, Alenka Luzar Dynamics at a Janus Interface J. Phys. Chem. C 117 (2013). DOI: 10.1021/jp3111259.

2012

5.	Marc Brüssel, Eva Perlt, Michael von Domaros, Martin Brehm, Barbara Kirchner A one-parameter quantum cluster equilibrium approach J. Chem. Phys. 137 (2012). DOI: 10.1063/1.4759154.

2011

4.	Eva Perlt, Joachim Friedrich, Michael von Domaros, Barbara Kirchner Importance of Structural Motifs in Liquid Hydrogen Fluoride ChemPhysChem 12 (2011). DOI: 10.1002/cphc.201100592.
3.	Marc Brüssel, Eva Perlt, Sebastian B. C. Lehmann, Michael von Domaros, Barbara Kirchner Binary systems from quantum cluster equilibrium theory J. Chem. Phys. 135 (2011). DOI: DOI: 10.1063/1.3662071.
2.	Barbara Kirchner, Christian Spickermann, Sebastian B.C. Lehmann, Eva Perlt, Johanna Langner, Michael von Domaros, Patricia Reuther, Frank Uhlig, Miriam Kohagen, Marc Brüssel What can clusters tell us about the bulk? Comput. Phys. Commun. 182 (2011). DOI: 10.1016/j.cpc.2011.03.011.
1.	Christian Spickermann, Eva Perlt, Michael von Domaros, Martin Roatsch, Joachim Friedrich, Barbara Kirchner Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory J. Chem. Theory Comput. 7 (2011). DOI: 10.1021/ct200074c.