Publications

Peer-reviewed articles

2023

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)
(full textExternal link)

2022

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)
(full textExternal link)

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)

2021

Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations
S. Taherivardanjani, R. Elfgen, W. Reckien, E. Suarez, E. Perlt, B. Kirchner
 Adv. Theory Simul. 5(1), 2100293 (2021)
(full textExternal link)

Strong Ferromagnetic Exchange Coupling and Single-Molecule Magnetism in MoS₄^3--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) (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)

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)
(full textExternal link)

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) (full textExternal link)
Angew. Chem. 131, 3245−3249 (2019)
(full textExternal link)

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)
(full textExternal link)

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)
(full textExternal link)

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)
(full textExternal link)

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)
(full textExternal link)

2017

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

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

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)
(full textExternal link)

2014

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

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)
(full textExternal link)

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)
(full textExternal link)

NOT peer-reviewed
Quanten-Cluster-Gleichgewicht
B. Kirchner, E. Perlt
Nachr. Chem. 60(3) 323-331 (2011)
(full textExternal link)

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)
(full textExternal link)

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)
(full textExternal link)

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)
(full textExternal link)

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)
(full textExternal link)

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)
(full textExternal link)

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)
(full textExternal link)

Ionic Liquids II
B. Kirchner, and E. Perlt (Ed)
Topics in Current Chemistry Collections Springer International Publishing (2018)
(full textExternal link)