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1

State-of-the-art Calculations of Sublimation Enthalpies for Selected Molecular Crystals and Their Computational Uncertainty

Červinka, Ctirad, Fulem, Michal

Journal:

Journal of Chemical Theory and Computation

Année:

2017

Langue:

english

Fichier:

PDF, 1.87 MB

english, 2017

2

Phase behaviour and heat capacities of selected 1-ethyl-3-methylimidazolium-based ionic liquids

Štejfa, Vojtěch, Rohlíček, Jan, Červinka, Ctirad

Journal:

The Journal of Chemical Thermodynamics

Année:

2020

Fichier:

PDF, 691 KB

2020

3

Thermodynamic study of selected monoterpenes

Štejfa, Vojtěch, Fulem, Michal, Růžička, Květoslav, Červinka, Ctirad, Rocha, Marisa A.A., Santos, Luís M.N.B.F., Schröder, Bernd

Journal:

The Journal of Chemical Thermodynamics

Année:

2013

Langue:

english

Fichier:

PDF, 575 KB

english, 2013

4

Thermodynamic study of selected monoterpenes II

Štejfa, Vojtěch, Fulem, Michal, Růžička, Květoslav, Červinka, Ctirad

Journal:

The Journal of Chemical Thermodynamics

Année:

2014

Langue:

english

Fichier:

PDF, 1012 KB

english, 2014

5

Thermodynamic study of selected monoterpenes III

Štejfa, Vojtěch, Fulem, Michal, Růžička, Květoslav, Červinka, Ctirad

Journal:

The Journal of Chemical Thermodynamics

Année:

2014

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2014

6

Recommended vapor pressures]for aniline, nitromethane, 2-aminoethanol, and 1-methyl-2-pyrrolidone

Růžička, Květoslav, Fulem, Michal, Mahnel, Tomáš, Červinka, Ctirad

Journal:

Fluid Phase Equilibria

Année:

2015

Langue:

english

Fichier:

PDF, 915 KB

english, 2015

7

Heat capacities of selected chlorohydrocarbons

Straka, Martin, Růžička, Květoslav, Fulem, Michal, Červinka, Ctirad

Journal:

Fluid Phase Equilibria

Année:

2012

Langue:

english

Fichier:

PDF, 373 KB

english, 2012

8

Recommended vapor pressure and thermophysical data for ferrocene

Michal Fulem, Květoslav Růžička, Ctirad Červinka, Marisa A.A. Rocha, Luís M.N.B.F. Santos, Robert F. Berg

Journal:

The Journal of Chemical Thermodynamics

Année:

2013

Langue:

english

Fichier:

PDF, 2.77 MB

english, 2013

9

Evaluation of Accuracy of Ideal-Gas Heat Capacity and Entropy Calculations by Density Functional Theory (DFT) for Rigid Molecules

Červinka, Ctirad, Fulem, Michal, Růžička, Květoslav

Journal:

Journal of Chemical & Engineering Data

Année:

2012

Langue:

english

Fichier:

PDF, 1.66 MB

english, 2012

10

Evaluation of Uncertainty of Ideal-Gas Entropy and Heat Capacity Calculations by Density Functional Theory (DFT) for Molecules Containing Symmetrical Internal Rotors

Červinka, Ctirad, Fulem, Michal, Růžička, Květoslav

Journal:

Journal of Chemical & Engineering Data

Année:

2013

Langue:

english

Fichier:

PDF, 1.87 MB

english, 2013

11

Recommended sublimation pressure and enthalpy of benzene

Růžička, Květoslav, Fulem, Michal, Červinka, Ctirad

Journal:

The Journal of Chemical Thermodynamics

Année:

2014

Langue:

english

Fichier:

PDF, 2.45 MB

english, 2014

12

Corrigendum to ‘Recommended sublimation pressure and enthalpy of benzene’ [J. Chem. Thermodyn. 68 (2014) 40– 47]

Růžička, Květoslav, Fulem, Michal, Červinka, Ctirad

Journal:

The Journal of Chemical Thermodynamics

Année:

2014

Langue:

english

Fichier:

PDF, 174 KB

english, 2014

13

Thermodynamic study of alkane-α,ω-diamines – Evidence of odd–even pattern of sublimation properties

Fulem, Michal, Růžička, Květoslav, Červinka, Ctirad, Bazyleva, Ala, Della Gatta, Giuseppe

Journal:

Fluid Phase Equilibria

Année:

2014

Langue:

english

Fichier:

PDF, 1.06 MB

english, 2014

14

Thermodynamic Properties of Selected Homologous Series of Ionic Liquids Calculated Using Molecular Dynamics

Cervinka, Ctirad, Padua, Agilio A.H., Fulem, Michal

Journal:

Journal of Physical Chemistry B

Année:

2016

Langue:

english

Fichier:

PDF, 3.91 MB

english, 2016

15

Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation

Cervinka, Ctirad, Fulem, Michal, Stoffel, Ralf Peter, Dronskowski, Richard

Journal:

Journal of Physical Chemistry A

Année:

2016

Langue:

english

Fichier:

PDF, 2.18 MB

english, 2016

16

Analysis of Uncertainty in the Calculation of Ideal-Gas Thermodynamic Properties Using the One-Dimensional Hindered Rotor (1-DHR) Model

Červinka, Ctirad, Fulem, Michal, Štejfa, Vojtěch, Růžička, Květoslav

Journal:

Journal of Chemical & Engineering Data

Année:

2016

Langue:

english

Fichier:

PDF, 1.06 MB

english, 2016

17

CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals

Červinka, Ctirad, Fulem, Michal, Růžička, Květoslav

Journal:

The Journal of Chemical Physics

Année:

2016

Langue:

english

Fichier:

PDF, 782 KB

english, 2016

18

Vapor Pressures and Thermophysical Properties of Dimethyl Carbonate, Diethyl Carbonate, and Dipropyl Carbonate

Pokorný, Václav, Štejfa, Vojtěch, Fulem, Michal, Červinka, Ctirad, Růžička, Květoslav

Journal:

Journal of Chemical & Engineering Data

Année:

2017

Langue:

english

Fichier:

PDF, 1.23 MB

english, 2017

19

Ab Initio Thermodynamic Properties and Their Uncertainties for Crystalline α-Methanol.

Cervinka, Ctirad, Beran, Gregory J O

Journal:

Physical Chemistry Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 1.78 MB

english, 2017

20

Vapor Pressures and Thermophysical Properties of Ethylene Carbonate, Propylene Carbonate, γ-Valerolactone, and γ-Butyrolactone

Pokorný, Václav, Štejfa, Vojtěch, Fulem, Michal, Červinka, Ctirad, Růžička, Květoslav

Journal:

Journal of Chemical & Engineering Data

Année:

2017

Langue:

english

Fichier:

PDF, 1.76 MB

english, 2017

21

Ab initio prediction of the polymorph phase diagram for crystalline methanol

Cervinka, Ctirad, Beran, Gregory J. O.

Journal:

Chemical Science

Année:

2018

Langue:

english

Fichier:

PDF, 1.95 MB

english, 2018

22

Dipole Effects on Electron Transfer are Enormous

Krzeszewski, Maciej, Espinoza, Eli M., Červinka, Ctirad, Derr, James B., Clark, John A., Borchardt, Dan, Beran, Gregory J. O., Gryko, Daniel T., Vullev, Valentine I.

Journal:

Angewandte Chemie International Edition

Année:

2018

Langue:

english

Fichier:

PDF, 2.01 MB

english, 2018

23

Dipole Effects on Electron Transfer are Enormous

Krzeszewski, Maciej, Espinoza, Eli M., Červinka, Ctirad, Derr, James B., Clark, John A., Borchardt, Dan, Beran, Gregory J. O., Gryko, Daniel T., Vullev, Valentine I.

Journal:

Angewandte Chemie International Edition

Année:

2018

Fichier:

PDF, 1.52 MB

2018

24

Dipole Effects on Electron Transfer are Enormous

Krzeszewski, Maciej, Espinoza, Eli M., Červinka, Ctirad, Derr, James B., Clark, John A., Borchardt, Dan, Beran, Gregory J. O., Gryko, Daniel T., Vullev, Valentine I.

Journal:

Angewandte Chemie

Année:

2018

Fichier:

PDF, 1.51 MB

2018

25

Dipole Effects on Electron Transfer are Enormous

Krzeszewski, Maciej, Espinoza, Eli M., Červinka, Ctirad, Derr, James B., Clark, John A., Borchardt, Dan, Beran, Gregory J. O., Gryko, Daniel T., Vullev, Valentine I.

Journal:

Angewandte Chemie

Année:

2018

Langue:

english

Fichier:

PDF, 1.94 MB

english, 2018

26

Porous ionic liquids or liquid metal-organic frameworks ?

Costa Gomes, Margarida, Pison, Laure, Červinka, Ctirad, Padua, Agilio

Journal:

Angewandte Chemie International Edition

Année:

2018

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2018

27

Porous ionic liquids or liquid metal-organic frameworks ?

Costa Gomes, Margarida, Pison, Laure, Červinka, Ctirad, Padua, Agilio

Journal:

Angewandte Chemie

Année:

2018

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2018

28

Probing the Accuracy of First-Principles Modeling of Molecular Crystals – Calculation of Sublimation Pressures

Červinka, Ctirad, Fulem, Michal

Journal:

Crystal Growth & Design

Année:

2018

Langue:

english

Fichier:

PDF, 794 KB

english, 2018

29

Towards reliable ab initio sublimation pressures for organic molecular crystals – Are we there yet?

Cervinka, Ctirad, Beran, Gregory J. O.

Journal:

Physical Chemistry Chemical Physics

Année:

2019

Langue:

english

Fichier:

PDF, 1.32 MB

english, 2019

30

Cohesive properties of the crystalline phases of twenty proteinogenic α-aminoacids from first-principles calculations

Červinka, Ctirad, Fulem, Michal

Journal:

Physical Chemistry Chemical Physics

Année:

2019

Langue:

english

Fichier:

PDF, 3.28 MB

english, 2019

31

Self-assembled nanostructures in ionic liquids facilitate charge storage at electrified interfaces

Mao, Xianwen, Brown, Paul, Červinka, Ctirad, Hazell, Gavin, Li, Hua, Ren, Yinying, Chen, Di, Atkin, Rob, Eastoe, Julian, Grillo, Isabelle, Padua, Agilio. A. H., Costa Gomes, Margarida. F., Hatton, T.

Journal:

Nature Materials

Année:

2019

Fichier:

PDF, 2.27 MB

2019

32

Sublimation Properties of Î±,Ï-Diamines Revisited from First-Principles Calculations.

Cervinka, Ctirad, Å tejfa, VojtÄch

Journal:

Année:

2020

Langue:

english

Fichier:

PDF, 1.76 MB

english, 2020