Author
Joanna Jankowska
Other affiliations: Polish Academy of Sciences, University of Southern California
Bio: Joanna Jankowska is an academic researcher from University of Warsaw. The author has contributed to research in topics: Aldol reaction & Aldol condensation. The author has an hindex of 15, co-authored 30 publications receiving 588 citations. Previous affiliations of Joanna Jankowska include Polish Academy of Sciences & University of Southern California.
Papers
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TL;DR: An iron(II) complex with a hindered hydroxyethyl-py box (he-pybox) ligand shows improved catalytic activity and enantioselectivity for asymmetric Mukaiyama-aldol reactions in aqueous media and is demonstrated as a remarkably efficient and water-compatible chiral Lewis acid.
Abstract: An iron(II) complex with a hindered hydroxyethyl-pybox (he-pybox) ligand shows improved catalytic activity and enantioselectivity for asymmetric Mukaiyama-aldol reactions in aqueous media. This water-stable chiral Lewis acid promotes condensation of aromatic silyl enol ethers with a range of aldehydes with good yields, excellent syn-diastereoselectivity and up to 92% ee. The combination of the same ligand with ZnII salt is also demonstrated as a remarkably efficient and water-compatible chiral Lewis acid.
77 citations
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TL;DR: The weakened electron-phonon coupling indicates that ferroelectric order in hybrid perovskites can lead to increased excited-state lifetimes and improved solar energy conversion performance.
Abstract: Hybrid organic–inorganic perovskites show impressive potential for photovoltaic applications and currently give rise to one of the most vibrant research areas in the field. Until recently, the electrostatic interactions between their organic and inorganic components were considered mostly for stabilization of the fragile perovskite structure. We study the effect of local interactions of polar C–N bonds in the organic layer on the nonradiative electron–hole recombination in the recently reported room-temperature ferroelectric hybrid perovskite, (benzylammonium)2PbCl4. Using nonadiabatic molecular dynamics and real-time time-dependent density functional theory, we show that ferroelectric alignment of the polar groups weakens the electron–phonon nonadiabatic coupling and inhibits the nonradiative charge recombination. The effect is attributed to suppression of contributions of higher frequency phonons to the electron–phonon coupling. The coupling is dominated in the ferroelectric phase by slower collective m...
55 citations
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TL;DR: In this paper, the authors summarize the current progress in perovskite photovoltaic materials from a theoretical perspective and assess future research directions for advanced perov-skite solar cells based on computational materials design and theoretical understanding of intrinsic properties.
49 citations
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TL;DR: Various aromatic and alpha,beta-unsaturated aldehydes and silyl enol ethers derived from ketones can be employed in this reaction to provide the aldol adducts in good to high yield.
Abstract: Catalytic asymmetric aldol reactions in aqueous media have been developed using chiral zinc complex. The aldol products have been obtained in high yields, high diastereocontrol, and good level of enantioselectivity. Various aromatic and α,β-unsaturated aldehydes and silyl enol ethers derived from ketones can be employed in this reaction to provide the aldol adducts in good to high yield. The elaborated catalytic system has been found as selective for aliphatic aldehydes as well.
47 citations
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TL;DR: The presented search for the most appropriate SMA derivatives with respect to their photoswitching functionality offers an efficient prescreening tool for finding chemical structures before real synthetic realization.
Abstract: The effect of chemical substitutions on the photophysical properties of the salicylidene methylamine molecule (SMA) (J Jankowska, M F Rode, J Sadlej, A L Sobolewski, ChemPhysChem, 2012, 13, 4287-4294) is studied with the aid of ab initio electronic structure methods It is shown that combining π-electron-donating and π-electron-withdrawing substituents results in an electron-density push-and-pull effect on the energetic landscape of the ground and the lowest excited ππ* and nπ* singlet states of the system The presented search for the most appropriate SMA derivatives with respect to their photoswitching functionality offers an efficient prescreening tool for finding chemical structures before real synthetic realization
46 citations
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01 Feb 1995
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg
1,652 citations
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1,358 citations
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TL;DR: An extended semiempirical tight-binding model is presented, which is primarily designed for the fast calculation of structures and noncovalent interaction energies for molecular systems with roughly 1000 atoms and which relies solely on global and element-specific parameters.
Abstract: An extended semiempirical tight-binding model is presented, which is primarily designed for the fast calculation of structures and noncovalent interaction energies for molecular systems with roughly 1000 atoms. The essential novelty in this so-called GFN2-xTB method is the inclusion of anisotropic second order density fluctuation effects via short-range damped interactions of cumulative atomic multipole moments. Without noticeable increase in the computational demands, this results in a less empirical and overall more physically sound method, which does not require any classical halogen or hydrogen bonding corrections and which relies solely on global and element-specific parameters (available up to radon, Z = 86). Moreover, the atomic partial charge dependent D4 London dispersion model is incorporated self-consistently, which can be naturally obtained in a tight-binding picture from second order density fluctuations. Fully analytical and numerically precise gradients (nuclear forces) are implemented. The...
1,328 citations
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TL;DR: This review summarizes the fundamentals behind the optoelectronic properties of perovskite materials, as well as the important approaches to fabricating high-efficiency perovSKite solar cells, and possible next-generation strategies for enhancing the PCE over the Shockley-Queisser limit are discussed.
Abstract: With rapid progress in a power conversion efficiency (PCE) to reach 25%, metal halide perovskite-based solar cells became a game-changer in a photovoltaic performance race. Triggered by the development of the solid-state perovskite solar cell in 2012, intense follow-up research works on structure design, materials chemistry, process engineering, and device physics have contributed to the revolutionary evolution of the solid-state perovskite solar cell to be a strong candidate for a next-generation solar energy harvester. The high efficiency in combination with the low cost of materials and processes are the selling points of this cell over commercial silicon or other organic and inorganic solar cells. The characteristic features of perovskite materials may enable further advancement of the PCE beyond those afforded by the silicon solar cells, toward the Shockley-Queisser limit. This review summarizes the fundamentals behind the optoelectronic properties of perovskite materials, as well as the important approaches to fabricating high-efficiency perovskite solar cells. Furthermore, possible next-generation strategies for enhancing the PCE over the Shockley-Queisser limit are discussed.
1,116 citations
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TL;DR: Analysis of the factors that perhaps allow one to control the multifarious chemical nature of this earth-abundant metal holds the chance to enable a responsible paradigm for chemical synthesis and a sustained catalyst economy, while potentially providing substantial economic advantages.
Abstract: The current status of homogeneous iron catalysis in organic chemistry is contemplated, as are the reasons why this particular research area only recently starts challenging the enduring dominance of the late and mostly noble metals over the field Centered in the middle of the d-block and able to support formal oxidation states ranging from −II to +VI, iron catalysts hold the promise of being able to encompass organic synthesis at large They are expected to serve reductive as well as oxidative regimes, can emulate “noble tasks”, but are also able to adopt “early” transition metal character Since a comprehensive coverage of this multidimensional agenda is beyond the scope of an Outlook anyway, emphasis is laid in this article on the analysis of the factors that perhaps allow one to control the multifarious chemical nature of this earth-abundant metal The challenges are significant, not least at the analytical frontier; their mastery mandates a mindset that differs from the routines that most organic che
468 citations