| Ion pairing in ionic liquids B Kirchner, F Malberg, DS Firaha, O Hollóczki Journal of Physics: Condensed Matter 27 (46), 463002, 2015 | 158 | 2015 |
| Carbene formation in ionic liquids: spontaneous, induced, or prohibited? O Holloczki, DS Firaha, J Friedrich, M Brehm, R Cybik, M Wild, A Stark, ... The Journal of Physical Chemistry B 117 (19), 5898-5907, 2013 | 120 | 2013 |
| An Abnormal N‐Heterocyclic Carbene–Carbon Dioxide Adduct from Imidazolium Acetate Ionic Liquids: The Importance of Basicity Z Kelemen, B Péter‐Szabó, E Székely, O Hollóczki, DS Firaha, B Kirchner, ... Chemistry–A European Journal 20 (40), 13002-13008, 2014 | 72 | 2014 |
| Computer‐Aided Design of Ionic Liquids as CO2 Absorbents DS Firaha, O Hollóczki, B Kirchner Angewandte Chemie International Edition 54 (27), 7805-7809, 2015 | 71 | 2015 |
| Tuning the carbon dioxide absorption in amino acid ionic liquids DS Firaha, B Kirchner ChemSusChem 9 (13), 1591-1599, 2016 | 70 | 2016 |
| Ab initio molecular dynamics simulations of SO2 solvation in choline chloride/glycerol deep eutectic solvent A Korotkevich, DS Firaha, AAH Padua, B Kirchner Fluid Phase Equilibria 448, 59-68, 2017 | 67 | 2017 |
| The furan microsolvation blind challenge for quantum chemical methods: First steps HC Gottschalk, A Poblotzki, MA Suhm, MM Al-Mogren, J Antony, AA Auer, ... The Journal of Chemical Physics 148 (1), 2018 | 52 | 2018 |
| CO2 Absorption in the Protic Ionic Liquid Ethylammonium Nitrate DS Firaha, B Kirchner Journal of Chemical & Engineering Data 59 (10), 3098-3104, 2014 | 47 | 2014 |
| Improved Electronic Excitation Energies from Shape-Corrected<? format?> Semilocal Kohn-Sham Potentials AP Gaiduk, DS Firaha, VN Staroverov Physical Review Letters 108 (25), 253005, 2012 | 44 | 2012 |
| Predicting crystal form stability under real-world conditions D Firaha, YM Liu, J van de Streek, K Sasikumar, H Dietrich, J Helfferich, ... Nature 623 (7986), 324-328, 2023 | 40 | 2023 |
| SO2 Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation–Anion Network DS Firaha, M Kavalchuk, B Kirchner Journal of Solution Chemistry 44 (3), 838-849, 2015 | 35 | 2015 |
| The first microsolvation step for furans: New experiments and benchmarking strategies HC Gottschalk, A Poblotzki, M Fatima, DA Obenchain, C Pérez, J Antony, ... The Journal of Chemical Physics 152 (16), 2020 | 34 | 2020 |
| Ab initio kinetics predictions for H-atom abstraction from diethoxymethane by hydrogen, methyl, and ethyl radicals and the subsequent unimolecular reactions LC Kröger, M Döntgen, D Firaha, WA Kopp, K Leonhard Proceedings of the Combustion Institute 37 (1), 275-282, 2019 | 26 | 2019 |
| Efficient crystal structure prediction for structurally related molecules with accurate and transferable tailor-made force fields A Mattei, RS Hong, H Dietrich, D Firaha, J Helfferich, YM Liu, K Sasikumar, ... Journal of Chemical Theory and Computation 18 (9), 5725-5738, 2022 | 18 | 2022 |
| Basic phosphonium ionic liquids as wittig reagents DS Firaha, AV Gibalova, O Hollóczki ACS omega 2 (6), 2901-2911, 2017 | 18 | 2017 |
| Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems DS Firaha, M Thomas, O Holloczki, M Korth, B Kirchner The Journal of Chemical Physics 145 (20), 2016 | 18 | 2016 |
| Kinetics of the Synthesis of 1‐Alkyl‐3‐methylimidazolium Ionic Liquids in Dilute and Concentrated Solutions DS Firaha, YU Paulechka International Journal of Chemical Kinetics 45 (12), 771-779, 2013 | 13 | 2013 |
| Comprehensive study of the thermodynamic properties for 2-methyl-3-buten-2-ol D Zaitsau, E Paulechka, DS Firaha, AV Blokhin, GJ Kabo, A Bazyleva, ... The Journal of Chemical Thermodynamics 91, 459-473, 2015 | 10 | 2015 |
| Pressure-dependent rate constant predictions utilizing the inverse laplace transform: A victim of deficient input data DS Firaha, M Döntgen, B Berkels, K Leonhard ACS omega 3 (7), 8212-8219, 2018 | 9 | 2018 |
| Computer‐gestütztes Design ionischer Flüssigkeiten zur CO2‐Absorption DS Firaha, O Hollóczki, B Kirchner Angewandte Chemie 127 (27), 7916-7920, 2015 | 8 | 2015 |
Barbara KirchnerProfessor of Theoretical Chemistry, University of BonnEmail verificata su thch.uni-bonn.de
