A5090947882- Chemical Thermodynamics and Molecular Structure
- Ionic liquids properties and applications
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Phase Equilibria and Thermodynamics
- Advanced Chemical Physics Studies
- Thermal and Kinetic Analysis
- Crystallography and molecular interactions
- Molecular Junctions and Nanostructures
- Thermodynamic properties of mixtures
- Catalysis and Oxidation Reactions
- Material Dynamics and Properties
- Metal-Organic Frameworks: Synthesis and Applications
- thermodynamics and calorimetric analyses
- Photochemistry and Electron Transfer Studies
- Atmospheric chemistry and aerosols
- Electrochemical Analysis and Applications
- Covalent Organic Framework Applications
- Glass properties and applications
- Chemical and Physical Properties in Aqueous Solutions
- Machine Learning in Materials Science
- Spectroscopy and Quantum Chemical Studies
- Drug Solubulity and Delivery Systems
- Advanced NMR Techniques and Applications
- Analytical Chemistry and Chromatography
University of Chemistry and Technology, Prague
2015-2024
Centre National de la Recherche Scientifique
2018-2019
École Normale Supérieure de Lyon
2019
Laboratoire de Chimie
2019
Université Clermont Auvergne
2018
Institut de Chimie de Clermont-Ferrand
2018
University of California, Riverside
2018
Porous liquids can be prepared from the dispersion metal-organic frameworks (MOFs) in ionic (ILs). 5 % of ZIF-8 a phosphonium-based liquid are capable absorbing reversibly up to 150 more nitrogen and 100 methane than pure liquid.
Abstract Molecular dipoles present important, but underutilized, methods for guiding electron transfer (ET) processes. While generate fields of Gigavolts per meter in their vicinity, reported differences between rates ET along versus against are often small or undetectable. Herein we show unprecedentedly large dipole effects on ET. Depending orientation, either ensure picosecond ET, turn completely off. Furthermore, favorable orientation makes possible even lipophilic medium, which appears...
Abstract Porous ionic liquids prepared from phosphonium‐based and metal‐organic frameworks (MOFs) are fluid in large ranges of temperature including ambient. It is shown that the ion pairs too voluminous to enter pores MOF, so porous remain several months as suspensions with permanent free volume, capable absorbing quantities gases. The increase gas absorption, when compared pure liquids, proportional amount solid suspension. Structural features MOFs maintained suspensions. Thermodynamic...
A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking structures order stability. exercise involved standardized sets seeded from a range generation methods. Participants 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived empirical data or quantum chemical calculations, and various...
Quantum mechanical calculations, coupled with statistical thermodynamics, provide a means to obtain thermodynamic properties of ideal gas. In this work, we performed density functional theory (DFT) and calculations ideal-gas heat capacities entropies for set 93 rigid molecules, which do not contain large amplitude motions, such as internal rotations or ring puckering, reliable reference data were found in the literature. The effect size basis sets scale factors was systematically examined...
A computational study of the possibilities contemporary theoretical chemistry as regards calculated thermodynamic properties for molecular crystals from first-principles is presented. The performed a testing set 22 low-temperature crystalline phases whose such densities phonon states, isobaric heat capacities, and are computed functions temperature within quasi-harmonic approximation. Electronic structure lattice dynamics treated by plane-wave based calculations with optPBE-vdW functional....
Thermodynamic phase boundaries for three molecular crystal polymorphs are mapped out with ∼0.5 kJ mol<sup>−1</sup>accuracy.
In this work, a thermodynamic study of four important industrial solvents, ethylene carbonate (CAS RN: 96-49-1), propylene 108-32-7), γ-valerolactone 108-29-2), and γ-butyrolactone 96-48-0), is presented. The vapor pressure measurements were performed by static method using two apparatuses in combined temperature interval (238–363) K. Heat capacities condensed phases measured Tian–Calvet calorimetry the (262–358) phase behavior was investigated heat-flux DSC from 183–303 328 K, respectively....
A computational methodology for calculation of sublimation enthalpies molecular crystals from first principles is developed and validated by comparison to critically evaluated literature experimental data. Temperature-dependent a set selected 22 in their low-temperature phases are calculated. The consists several building blocks based on high-level electronic structure methods quantum chemistry statistical thermodynamics. Ab initio up the coupled clusters with iterative treatment single...
A comparative study of the lattice energy calculations for a data set 25 molecular crystals is performed using an additive scheme based on individual energies up to four-body interactions calculated coupled clusters with iterative treatment single and double excitations perturbative triples correction (CCSD(T)) estimated complete basis (CBS) description. The CCSD(T)/CBS values are used estimate sublimation enthalpies which compared critically assessed thermodynamically consistent...
Abstract Porous liquids can be prepared from the dispersion metal–organic frameworks (MOFs) in ionic (ILs). 5 % of ZIF‐8 a phosphonium‐based liquid are capable absorbing reversibly up to 150 more nitrogen and 100 methane than pure liquid.
This work presents a molecular dynamics simulation study concerning the thermodynamic data of ionic liquids (ILs) including phase change enthalpies, liquid densities, radial and spatial distribution functions, diffusive properties. Three homologous series ILs were selected for this study, namely, 1-alkyl-3-methylimidazolium tetrafluoroborates, hexafluorophosphates, 1,1,2,2-tetrafluoroethanesulfonates, so that properties 36 are calculated in total. The trends compared to available...
The uncertainty of thermophysical data is indispensable information when reporting both experimental and calculated values. In this paper, we present an evaluation the ideal-gas entropy heat capacity calculations by density functional theory (DFT) for molecules containing symmetrical internal rotors. rigid-rotor harmonic oscillator (RRHO) one-dimensional hindered rotor (1-DHR) models are compared as well effect scale factors employed. standard (Sg0) performed a selected set 33 which reliable...
This work is part of the effort on establishing reliable thermodynamic data for amino acids and, in a broader context, benchmarking first-principles calculations properties molecular crystals against experimental data. In this work, crystal heat capacities l-alanine (CAS RN: 56-41-7), l-valine 72-18-4), l-isoleucine 73-32-5), and l-leucine 61-90-5) were newly measured temperature range 262–450 K by Tian–Calvet calorimetry power-compensation differential scanning (DSC) combined with...
Imidazolium-based ionic liquids are applied as all-in-one catalysts for the supercritical carbon dioxide–epoxide cycloaddition to produce β-hydroxyurethanes under mild conditions.
To investigate the performance of quasi-harmonic electronic structure methods for modeling molecular crystals at finite temperatures and pressures, thermodynamic properties are calculated low-temperature α polymorph crystalline methanol. Both density functional theory (DFT) ab initio wavefunction techniques up to coupled cluster with singles, doubles, perturbative triples (CCSD(T)) combined approximation predict energies, structures, properties. The accuracy, reliability, uncertainties...
In this work, a thermodynamic study of important industrial solvents, dimethyl carbonate (CAS RN: 616-38-6), diethyl 105-58-8), and dipropyl 623-96-1), is presented. The vapor pressure measurements were performed using the static method in temperature interval 238–308 K. Heat capacities condensed phases measured by Tian–Calvet calorimetry 260–358 phase behavior was investigated DSC 183–300 properties ideal gaseous state calculated methods statistical thermodynamics based on fundamental...