Selected Publications

2021

Mao X., Brown P., Červinka C., Hazell G., Li H., Ren Y., Chen D., Atkin R., Eastoe J., Grillo I., Padua A.A.H., Self-assembled nanostructures in ionic liquids facilitate charge storage at electrified interfaces. Nature materials 18(12), 2019, 1350-1357 https://doi.org/10.1038/s41563-019-0449-6

Červinka C.; Fulem M., Cohesive properties of the crystalline phases of twenty proteinogenic alpha-aminoacids from first-principles calculations. Physical Chemistry Chemical Physics, 2019, 21(34), 18501-18515. https://doi.org/10.1039/C9CP03102B

Červinka C.; Beran G. J. O., Towards reliable ab initio sublimation pressures for organic molecular crystals - are we there yet?. Physical Chemistry Chemical Physics, 2019, 21(27), 14799-14810. https://doi.org/10.1039/C9CP01572H

Červinka C.; Fulem M., Probing the Accuracy of First-Principles Modeling of Molecular Crystals: Calculation of Sublimation Pressures. Crystal Growth & Design, 2019, 19(2), 808-820. https://doi.org/10.1021/acs.cgd.8b01374

2018

Krzeszewski M.; Espinoza E.M.; Červinka C.; Derr J.B.; Clark J.A.; Borchardt D.; Beran G.J.O.; Gryko D.T.; Vullev V.I., Dipole effects on electron transfer are enormous. Angewandte Chemie - International Edition, 2018, 57(38), 12365-12369. View at publisher

Gomes M.C.; Pison L.; Červinka C.; Padua A., Porous ionic liquids or liquid metal-organic frameworks? Angwandte Chemie - International Edition, 2018, 57(37), 11909-11912. View at publisher

Červinka C.; Beran G.J.O. Ab initio predicition of polymorph phase diagram for crystalline methanol. Chemical Science, 2018, 9(20), 4622-4629. View at publisher

2017

Červinka C.; Beran G.J.O.; Ab initio thermodynamic properties and their uncertainties for crystalline alpha-methanol, Physical Chemistry Chemical Physics, 2017, 19(44), 29940-29953 doi.org/10.1039/C7CP06605H

Červinka, C., and M. Fulem, State-of-the-Art Calculations of Sublimation Enthalpies for Selected Molecular Crystals and Their Computational Uncertainty. Journal of Chemical Theory and Computation, 2017. 13: p. 2840-2850. pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00164

Červinka, C., M. Fulem, V. Štejfa, and K. Růžička, Analysis of uncertainty in calculation of ideal-gas thermodynamic properties using one-dimensional hindered rotor (1-DHR) model. Journal of Chemical & Engineering Data, 2017. 62: p. 445-455. pubs.acs.org/doi/abs/10.1021/acs.jced.6b00757

2016

Červinka, C., M. Fulem, R.P. Stoffel, R. Dronskowski, Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation. Journal of Physical Chemistry A, 2016. 120(12): p. 2022-34. View at publisher

Červinka, C., A. Pádua, M. Fulem, Thermodynamic Properties of Selected Homologous Series of Ionic Liquids Calculated Using Molecular Dynamics. Journal of Physical Chemistry B, 2016. 120(9): p. 2362-71. View at publisher

Červinka, C., M. Fulem, K. Růžička, CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals. Journal of Chemical Physics, 2016. 144, 064505 View at publisher

2013

Červinka, C., M. Fulem, K. Růžička, Evaluation of Uncertainty of Ideal-Gas Entropy and Heat Capacity Calculations by Density Functional Theory (DFT) for Molecules Containing Symmetrical Internal Rotors. Journal of Chemical & Engineering Data, 2013. 58(5): p. 1382-1390. View at publisher

2012

Červinka, C., M. Fulem, and K. Růžička, Evaluation of Accuracy of Ideal-Gas Heat Capacity and Entropy Calculations by Density Functional Theory (DFT) for Rigid Molecules. Journal of Chemical and Engineering Data, 2012. 57(1): p. 227-232. View at publisher