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Dzmitry Firaha
Dzmitry Firaha
Scientific Software Developer, Avant-garde Materials Simulation
Подтвержден адрес электронной почты в домене avmatsim.eu
Название
Процитировано
Процитировано
Год
Ion pairing in ionic liquids
B Kirchner, F Malberg, DS Firaha, O Hollóczki
Journal of Physics: Condensed Matter 27 (46), 463002, 2015
1582015
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
1172013
Tuning the carbon dioxide absorption in amino acid ionic liquids
DS Firaha, B Kirchner
ChemSusChem 9 (13), 1591-1599, 2016
682016
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
672014
Computer‐Aided Design of Ionic Liquids as CO2 Absorbents
DS Firaha, O Hollóczki, B Kirchner
Angewandte Chemie International Edition 54 (27), 7805-7809, 2015
662015
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
642017
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
492018
CO2 Absorption in the Protic Ionic Liquid Ethylammonium Nitrate
DS Firaha, B Kirchner
Journal of Chemical & Engineering Data 59 (10), 3098-3104, 2014
472014
Improved electronic excitation energies from shape-corrected semilocal Kohn-Sham potentials
AP Gaiduk, DS Firaha, VN Staroverov
Physical Review Letters 108 (25), 253005, 2012
442012
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
342015
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
292020
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
232019
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
172016
Basic phosphonium ionic liquids as wittig reagents
DS Firaha, AV Gibalova, O Hollóczki
ACS omega 2 (6), 2901-2911, 2017
162017
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
132013
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
92022
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
92015
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
82018
Computer‐gestütztes Design ionischer Flüssigkeiten zur CO2‐Absorption
DS Firaha, O Hollóczki, B Kirchner
Angewandte Chemie 127 (27), 7916-7920, 2015
82015
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
62023
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