A woman reading a book in front of a bookshelf

Publications

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

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

Peer-reviewed articles


2021


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)

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)


2020


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)


2019


“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)

“Dissoziation schwacher Säuren über den gesamten Molenbruchbereich”
Angew. Chem. 131, 3245−3249 (2019)

“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)


2018


“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)

“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)

“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)


2017


“Predicting the Ionic Product of Water”
E. Perlt, M. von Domaros, B. Kirchner, R. Ludwig, and F. Weinhold
Sci. Rep. 7, 10244 (2017)

Anharmonic effects in the quantum cluster equilibrium method”
M. von Domaros, and E. Perlt
J. Chem. Phys. 146, 124114 (2017)


2016


“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)


2014


“Floating orbital molecular dynamics simulations”
E. Perlt, M. Brüssel, and B. Kirchner
Phys. Chem. Chem. Phys. 16(15), 6997−7005 (2014)


2013


“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)


2012


“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)


2011


“Importance of structural motifs in liquid hydrogen fluoride”
E. Perlt, J. Friedrich, M. von Domaros, and B. Kirchner
ChemPhysChem 12 (17), 3474−3482 (2011)

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)

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)

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)

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)


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)


Textbook (Ed)


“Basis Sets in Computational Chemistry”
E. Perlt (Ed)
Lecture Notes in Chemistry Springer International Publishing (2021)

“Ionic Liquids II”
B. Kirchner, and E. Perlt (Eds)
Topics in Current Chemistry Collections Springer International Publishing (2018)

Share this page
Friedrich Schiller University on social media:
Studying amid excellence:
Top of the page