A woman reading a book in front of a bookshelf


von Domaros Group Junior Research Group
A woman reading a book in front of a bookshelf
Image: Jan-Peter Kasper (University of Jena)

Please note that I continue to publish under my maiden name Perlt.

Peer-reviewed articles


TURBOMOLE: Today and Tomorrow
Y. J. Franzke, C. Holzer, J. H. Andersen, T. Begušić, F. Bruder, S. Coriani, F.  Della Sala, E. Fabiano, D. Fedotov, S. Fürst, S. Gillhuber, R. Grotjahn, M. Kaupp, M. Kehry, M. Krstić, F. Mack, S. Majumdar, B. D. Nguyen, S. M. Parker, F. Pauly, A. Pausch, E. Perlt, G. S. Phun, A. Rajabi, D. Rappoport, B. Samal, T. Schrader, M. Sharma, E. Tapavicza, R. S. Treß, V. Voora, A. Wodyński, J. M. Yu, B. Zerulla, F. Furche, C. Hättig, M. Sierka, D. P. Tew, F. Weigend
J. Chem. Theory Comput.19(20), 6859–6890 (2023)
(full textExternal link)

H2Open – Guest Editorial
M. Barboiu, B. Kirchner, E. Perlt, A. Scarso
ChemistryOpen 2191-1363 (2023)
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The Ionic Product of Water in the Eye of the Quantum Cluster Equilibrium
B. Kirchner, J. Ingenmey, Michael von Domaros and Eva Perlt
Molecules 27(4), 1286 (2022)
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Performance of Common Density Functionals for Excited States of Tetraphenyldibenzoperiflanthene 
T. Schrader, E. Perlt, T. Fritz, M. Sierka
J. Phys. Chem. A 127(15), 3265–3273 (2023)
(full textExternal link)


Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations
S. TaherivardanjaniR. ElfgenW. ReckienE. SuarezE. PerltB. Kirchner
 Adv. Theory Simul. 5(1), 2100293 (2021)
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Strong Ferromagnetic Exchange Coupling and Single-Molecule Magnetism in MoS43--Bridged Dilanthanide Complexes
L. E. Darago, M. D. Boshart, B. D. Nguyen, E. Perlt, J. W. Ziller, W. W. Lukens, F. Furche, W. J. Evans, and J. R. Long
J. Am. Chem. Soc. 143(22), 8465−8475 (2021) (full textExternal link)

Molecular Orientation at the Squalene/Air Interface from Sum Frequency Generation Spectroscopy and Atomistic Modeling
M. von Domaros, Y. Liu, J. L. Butman, E. Perlt, F. M. Geiger, and D. J. Tobias
J. Phys. Chem. B 125(15), 3932−3941 (2021) (full textExternal link)


TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
S. G. Balasubramani et al. [including E. Perlt]
J. Chem. Phys. 152, 184107 (2020)
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Predicting Mole‐Fraction‐Dependent Dissociation for Weak Acids
J. Blasius, J. Ingenmey, E. Perlt, M. von Domaros, O. Hollóczki, and B. Kirchner
Angew. Chem. Int. Ed. 58, 3212−3216 (2019) (full textExternal link)
Angew. Chem. 131, 3245−3249 (2019)
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Anharmonicity of Vibrational Modes in Hydrogen Chloride–Water Mixtures
E. Perlt, S. A. Berger, A.-M. Kelterer, and B. Kirchner
J. Chem. Theory Comput. 15(4), 2535−2547 (2019)
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Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory
J. Ingenmey, M. von Domaros, E. Perlt, S. P. Verevkin, and B. Kirchner
J. Chem. Phys. 148, 193822 (2018)
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Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies
E. Perlt, P. Ray, A. Hansen, F. Malberg, S. Grimme, and B. Kirchner
J. Chem. Phys. 148, 193835 (2018)
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Peacemaker 2: Making clusters talk about binary mixtures and neat liquids
M. von Domaros, E. Perlt, J. Ingenmey, G. Marchelli, and B. Kirchner
SoftwareX 7, 356-359 (2018)
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Predicting the Ionic Product of Water
E. Perlt, M. von Domaros, B. Kirchner, R. Ludwig, and F. Weinhold
Sci. Rep. 7, 10244 (2017)
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Anharmonic effects in the quantum cluster equilibrium method
M. von Domaros, and E. Perlt
J. Chem. Phys. 146, 124114 (2017)
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Unrestricted Floating Orbitals for the Investigation of Open Shell Systems
E. Perlt, C. Apostolidou, M. Eggers, and B. Kirchner
Int. J. Chem. 8, 194−202 (2016)
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Floating orbital molecular dynamics simulations
E. Perlt, M. Brüssel, and B. Kirchner
Phys. Chem. Chem. Phys. 16(15), 6997−7005 (2014)
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Preparation and Characterization of Dinuclear Nickel (II) Complexes Containing N3Ni (μ1, 3‐SO3R) 2 (μ‐RCN4) NiN3 Cores: Crystal Structures and Magnetic Properties
J. Lach, E. Perlt, B. Kirchner, and B. Kersting
Z. Anorg. Allg. Chem. 639, 524−532 (2013)
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A one-parameter quantum cluster equilibrium approach
M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, and B. Kirchner
J. Chem. Phys. 137, 164107 (2012)
(full textExternal link)

NOT peer-reviewed
B. Kirchner, E. Perlt
Nachr. Chem. 60(3) 323-331 (2011)
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Importance of structural motifs in liquid hydrogen fluoride
E. Perlt, J. Friedrich, M. von Domaros, and B. Kirchner
ChemPhysChem 12 (17), 3474−3482 (2011)
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Binary systems from quantum cluster equilibrium theory
M. Brüssel, E. Perlt, S. B. C. Lehmann, M. von Domaros, and B. Kirchner
J. Chem. Phys. 135, 194113 (2011)
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What can clusters tell us about the bulk?: Peacemaker: Extended quantum cluster equilibrium calculations
B. Kirchner, C. Spickermann, S. B. C. Lehmann, E. Perlt, J. Langner, M. von Domaros, P. Reuther, F. Uhlig, M. Kohagen, and M. Brüssel
Comput. Phys. Commun. 182(7), 1428−1446 (2011)
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Coupled cluster in condensed phase. Part II: Liquid hydrogen fluoride from quantum cluster equilibrium theory
C. Spickermann, E. Perlt, M. von Domaros, M. Roatsch, J. Friedrich, and B. Kirchner
J. Chem. Theory Comput. 7 (4), 868−875 (2011)
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Coupled cluster in condensed phase. Part I: Static quantum chemical calculations of hydrogen fluoride clusters
J. Friedrich, E. Perlt, M. Roatsch, C. Spickermann, and B. Kirchner
J. Chem. Theory Comput. 7 (4), 843−851 (2011)
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Textbook Chapter

Quantum Cluster Equilibrium
B. Kirchner, F. Weinhold, J. Friedrich, E. Perlt, and S. B. C. Lehmann
In: Many-Electron Approaches in Physics, Chemistry and Mathematics. Mathematical Physics Studies. V. Bach, L. Delle Site L. (eds) Springer, Cham (2014)
(full textExternal link)

Textbook (Ed)

Basis Sets in Computational Chemistry
E. Perlt (Ed)
Lecture Notes in Chemistry Springer International Publishing (2021)
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Ionic Liquids II
B. Kirchner, and E. Perlt (Ed)
Topics in Current Chemistry Collections Springer International Publishing (2018)
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