Dr. Eva von Domaros

Learn more about me, my vita, and my science!

© 2024. All rights reserved.

List of Publications

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

2024 2023 2022 2021 2020 2019 2018 2017 2016 2014 2013 2012 2011 Books

Peer-reviewed articles

2024

  1. “The effect of machine learning predicted anharmonic frequencies on thermodynamic properties of fluid hydrogen fluoride”
    J. Khanifaev, T. Schrader, and E. Perlt
    J. Chem. Phys. 160(12), 124302 (2024)

2023

  1. “Koopmans’ theorem for acidic protons”
    T. Schrader, J. Khanifaev, and E. Perlt
    Chem. Comm. 59, 13839 (2023)

  2. “TURBOMOLE: Today and Tomorrow”
    Y. J. Franzke et al. [including E. Perlt]
    J. Chem. Theory Comput. 19(20) (2023)

  3. “Performance of Common Density Functionals for Excited States of Tetraphenyldibenzoperiflanthene”
    T. Schrader, E. Perlt, T. Fritz, and M. Sierka
    J. Phys. Chem. A 127(15), 3265 (2023)

2022

  1. “The Ionic Product of Water in the Eye of the Quantum Cluster Equilibrium”
    B. Kirchner, J. Ingenmey, M. von Domaros, and E. Perlt
    Molecules 27(4), 1286 (2022)

2021

  1. “Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations”
    S. Taherivardanjani, R. Elfgen, W. Reckien, E. Suarez, E. Perlt, and B. Kirchner
    Adv. Theory Simul., 2100293 (2021)

  2. “Strong Ferromagnetic Exchange Coupling and Single-Molecule Magnetism in MoS\(_4^{3-}\)-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)

  3. “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

  1. “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

  1. “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)

  2. “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

  1. “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)

  2. “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)

  3. “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

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

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

2016

  1. “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

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

2013

  1. “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

  1. “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

  1. “Importance of structural motifs in liquid hydrogen fluoride”
    E. Perlt, J. Friedrich, M. von Domaros, and B. Kirchner
    ChemPhysChem 12 (17), 3474-3482 (2011)
  2. “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)
  3. “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)
  4. “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)
  5. “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)

Others

Textbook Chapter

Textbook (Ed)