@article{tran_wang_zhang_jovanovic_siewert_moser_lindsey_2024, title={Synthesis of a model phyllobilin bearing an optical marker}, volume={6}, ISSN={["1369-9261"]}, DOI={10.1039/d4nj01533a}, journal={NEW JOURNAL OF CHEMISTRY}, author={Tran, Anh Thu Nguyen and Wang, Pengzhi and Zhang, Shaofei and Jovanovic, Milena and Siewert, Bianka and Moser, Simone and Lindsey, Jonathan S.}, year={2024}, month={Jun} }
 @article{magnera_dron_bozzone_jovanovic_rončević_tortorici_bu_miller_rogers_michl_2023, title={Porphene and porphite as porphyrin analogs of graphene and graphite}, volume={14}, url={http://dx.doi.org/10.1038/s41467-023-41461-w}, DOI={10.1038/s41467-023-41461-w}, abstractNote={Abstract}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Magnera, Thomas F. and Dron, Paul I. and Bozzone, Jared and Jovanovic, Milena and Rončević, Igor and Tortorici, Edward and Bu, Wei and Miller, Elisa M. and Rogers, Charles T. and MICHL, JOSEF}, year={2023}, month={Oct} }
 @article{khoury_han_jovanovic_singha_song_queiroz_ong_schoop_2022, title={A Class of Magnetic Topological Material Candidates with Hypervalent Bi Chains}, volume={144}, ISSN={0002-7863 1520-5126}, url={http://dx.doi.org/10.1021/jacs.2c02281}, DOI={10.1021/jacs.2c02281}, abstractNote={The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave differently than they would in conventional solids. Herein, we identify 1D Bi chains as a structural motif of interest for topological materials. We focus on Sm3ZrBi5, a new quasi-one-dimensional (1D) compound in the Ln3MPn5 (Ln = lanthanide; M = metal; Pn = pnictide) family that crystallizes in the P63/mcm space group. Density functional theory calculations indicate a complex, topologically nontrivial electronic structure that changes significantly in the presence of spin-orbit coupling. Magnetic measurements show a quasi-1D antiferromagnetic structure with two magnetic transitions at 11.7 and 10.7 K that are invariant to applied field up to 9 T, indicating magnetically frustrated spins. Heat capacity, electrical, and thermoelectric measurements support this claim and suggest complex scattering behavior in Sm3ZrBi5. This work highlights 1D chains as an unexplored structural motif for identifying topological materials, as well as the potential for rich physical phenomena in the Ln3MPn5 family.}, number={22}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Khoury, Jason F. and Han, Bingzheng and Jovanovic, Milena and Singha, Ratnadwip and Song, Xiaoyu and Queiroz, Raquel and Ong, Nai-Phuan and Schoop, Leslie M.}, year={2022}, month={May}, pages={9785–9796} }
 @article{regnault_xu_li_ma_jovanovic_yazdani_parkin_felser_schoop_ong_et al._2022, title={Author Correction: Catalogue of flat-band stoichiometric materials}, volume={607}, url={http://dx.doi.org/10.1038/s41586-022-05065-6}, DOI={10.1038/s41586-022-05065-6}, number={7920}, journal={Nature}, publisher={Springer Science and Business Media LLC}, author={Regnault, Nicolas and Xu, Yuanfeng and Li, Mingrui and Ma, Da-Shuai and Jovanovic, Milena and Yazdani, Ali and Parkin, Stuart and Felser, Claudia and Schoop, Leslie and Ong, N. Phuan and et al.}, year={2022}, month={Jul}, pages={E20–E20} }
 @article{regnault_xu_li_ma_jovanovic_yazdani_parkin_felser_schoop_ong_et al._2022, title={Catalogue of flat-band stoichiometric materials}, volume={603}, ISSN={0028-0836 1476-4687}, url={http://dx.doi.org/10.1038/s41586-022-04519-1}, DOI={10.1038/s41586-022-04519-1}, abstractNote={Topological electronic flattened bands near or at the Fermi level are a promising route towards unconventional superconductivity and correlated insulating states. However, the related experiments are mostly limited to engineered materials, such as moiré systems1-3. Here we present a catalogue of the naturally occuring three-dimensional stoichiometric materials with flat bands around the Fermi level. We consider 55,206 materials from the Inorganic Crystal Structure Database catalogued using the Topological Quantum Chemistry website4,5, which provides their structural parameters, space group, band structure, density of states and topological characterization. We combine several direct signatures and properties of band flatness with a high-throughput analysis of all crystal structures. In particular, we identify materials hosting line-graph or bipartite sublattices-in either two or three dimensions-that probably lead to flat bands. From this trove of information, we create the Materials Flatband Database website, a powerful search engine for future theoretical and experimental studies. We use the database to extract a curated list of 2,379 high-quality flat-band materials, from which we identify 345 promising candidates that potentially host flat bands with charge centres that are not strongly localized on the atomic sites. We showcase five representative materials and provide a theoretical explanation for the origin of their flat bands close to the Fermi energy using the S-matrix method introduced in a parallel work6.}, number={7903}, journal={Nature}, publisher={Springer Science and Business Media LLC}, author={Regnault, Nicolas and Xu, Yuanfeng and Li, Ming-Rui and Ma, Da-Shuai and Jovanovic, Milena and Yazdani, Ali and Parkin, Stuart S. P. and Felser, Claudia and Schoop, Leslie M. and Ong, N. Phuan and et al.}, year={2022}, month={Mar}, pages={824–828} }
 @misc{magnera_dron_bozzone_jovanovic_roncevic_bu_miller_michl_2022, title={Porphene and Porphite: Porphyrin Analogs of Graphene and Graphite}, url={http://dx.doi.org/10.26434/chemrxiv-2022-t84kd}, DOI={10.26434/chemrxiv-2022-t84kd}, abstractNote={Two-dimensional (2D) organic materials offer atomic precision for optoelectronics and energy-efficient nanoelectronics, but most are not easily patterned and tuned. The long-sought porphene [C20N4H2)∞, 1] has now been prepared in a hole-doped form from the zinc salt C20N4H12Zn (Zn-2) of porphyrin (C20N4H14, 2) by oxidative polymerization on aqueous surface accompanied by loss of zinc ions. After hole removal by excess reductant in the subphase, metal ions can be introduced to form Zn-porphene, (C20N4Zn)∞ (Zn-1), or other metalloporphenes. Reversible insertion of metal ions promises painting on an atomic canvas with distinct metal ions and ligands without removing any π centers from conjugation. The bond pattern in 1 and Zn-1 is deduced from in-situ and ex-situ spectra and images. Early GGA DFT computations for a perfect sheet of Zn-1 predicted a P4mm (D4h) square unit cell and metallic conductivity, but hybrid DFT predicts it to be a semiconductor with two slightly rectangular antiaromatic P2mm (D2h) unit cells containing deformed planar cyclooctatetraene, analogous to “Kekule” structures of a 2×2 fragment of Zn-1 and planar [4n]annulenes,, cf. a vast physics literature on 2D-Peierls distortions. The polymer sheet was transferred to solid substrates, producing multilayers of 1 (porphite) and semiconducting Zn-1 (Zn-porphite), analogous to graphite.}, publisher={American Chemical Society (ACS)}, author={Magnera, Thomas F. and Dron, Paul I. and Bozzone, Jared P. and Jovanovic, Milena and Roncevic, Igor and Bu, Wei and Miller, Elisa M. and Michl, Josef}, year={2022}, month={Nov} }
 @inproceedings{jovanovic_2022, title={Search for simple chemical rules predicting properties of kagome materials}, booktitle={ACS National Meeting}, author={Jovanovic, M.}, year={2022}, month={Aug} }
 @article{jovanovic_schoop_2022, title={Simple Chemical Rules for Predicting Band Structures of Kagome Materials}, volume={144}, ISSN={0002-7863 1520-5126}, url={http://dx.doi.org/10.1021/jacs.2c04183}, DOI={10.1021/jacs.2c04183}, abstractNote={Compounds featuring a kagome lattice are studied for a wide range of properties, from localized magnetism to massless and massive Dirac Fermions. These properties come from the symmetry of the kagome lattice, which gives rise to Dirac cones and flat bands. However, not all compounds with a kagome sublattice show properties related to it. We derive chemical rules predicting if the low-energy physics of a material is determined by the kagome sublattice and bands arising from it. After sorting out all known crystals with the kagome lattice into four groups, we use chemical heuristics and local symmetry to explain additional conditions that need to be met to have kagome bands near the Fermi level.}, number={24}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Jovanovic, Milena and Schoop, Leslie M.}, year={2022}, month={Jun}, pages={10978–10991} }
 @article{jovanovic_michl_2021, title={Alkanes versus Oligosilanes: Conformational Effects on σ-Electron Delocalization}, volume={144}, ISSN={0002-7863 1520-5126}, url={http://dx.doi.org/10.1021/jacs.1c10616}, DOI={10.1021/jacs.1c10616}, abstractNote={Observations and computations both suggest that the extent and the conformational dependence of σ-electron delocalization in frontier molecular orbitals are quite different in alkanes CnH2n+2 and oligosilanes SinH2n+2, the isosteric and isoelectronic saturated chains built from carbon or silicon atoms, respectively. We find that the different conformational effects can be understood in simple intuitive terms. There are two modes of σ-electron delocalization, strongly conformation-sensitive skeletal delocalization through backbone X-X bonds (σ-conjugation and σ-hyperconjugation) and only weakly conformation-sensitive lateral delocalization through lateral X-H bonds (σ-hyperconjugation and σ-homoconjugation). In alkanes, both modes are active and complement each other, leading to delocalization in all conformations. In oligosilanes, only skeletal delocalization of holes is important in frontier orbitals, and the even simpler ladder C model provides an adequate intuitive description of the strong conformational dependence of σ-electron delocalization. Ultimately, the difference is primarily due to the similar electronegativity of carbon and hydrogen as opposed to the lower electronegativity of silicon, which causes a polarization of Si-H bonds. This understanding has been derived from an analysis of approximate algebraic solutions of a simple Hückel-level extended ladder H model for an infinite regular helical chain, using the effective mass of a hole as a measure of delocalization. This model is derived from the classical Sandorfy H model, and is parametrized by fitting to results of density functional or Hartree-Fock theory.}, number={1}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Jovanovic, Milena and Michl, Josef}, year={2021}, month={Dec}, pages={463–477} }
 @article{song_schneider_cheng_khoury_jovanovic_yao_schoop_2021, title={Kinetics and Evolution of Magnetism in Soft-Chemical Synthesis of CrSe<sub>2}, volume={33}, ISSN={0897-4756 1520-5002}, url={http://dx.doi.org/10.1021/acs.chemmater.1c02620}, DOI={10.1021/acs.chemmater.1c02620}, abstractNote={Cation deintercalation with soft-chemical methods provides a route to synthesize new layered compounds with emergent physical and chemical properties that are inaccessible by conventional high-temperature solid-state synthesis methods. One example is CrSe2, a van der Waals (vdW) material that is promising as an air-stable two-dimensional (2D) magnet. Cation deintercalation has rarely been studied mechanistically, and optimized reaction pathways to yield high-quality materials are often poorly understood. In this work, we perform a detailed study of the oxidative deintercalation process of KCrSe2. We prove for the first time using high-resolution scanning transmission electron microscopy (STEM) that even though CrSe2 indeed exists in a true vdW-layered structure, K-intercalated crystalline defects exist in the final product, even when an excess of oxidizing agent was used. We then study the kinetics of the oxidative deintercalation process, showing that it is a zeroth-order reaction with an activation energy of 0.27(6) eV, where the solid-state diffusion of K+ cations in the potassium deintercalation process is the rate-limiting step. Finally, we study the relationship between Cr–Cr distances and the change in magnetic order by tracking how the properties change as a function of varying potassium content due to deintercalation. These data suggest that it might be possible to switch between magnetic states in CrSe2 monolayers by varying its lattice parameters with methods, such as applying strain. Our study also provides a deeper understanding of the cation deintercalation process from a mechanistic perspective that will be helpful for the future development of synthetic methodology that can lead to other new layered materials.}, number={20}, journal={Chemistry of Materials}, publisher={American Chemical Society (ACS)}, author={Song, Xiaoyu and Schneider, Sarah N. and Cheng, Guangming and Khoury, Jason F. and Jovanovic, Milena and Yao, Nan and Schoop, Leslie M.}, year={2021}, month={Oct}, pages={8070–8078} }
 @article{singha_yuan_cheng_salters_oey_villalpando_jovanovic_yao_schoop_2021, title={TaCo
            <sub>2
            Te
            <sub>2
            : An Air‐Stable, High Mobility Van der Waals Material with Probable Magnetic Order}, volume={32}, ISSN={1616-301X 1616-3028}, url={http://dx.doi.org/10.1002/adfm.202108920}, DOI={10.1002/adfm.202108920}, abstractNote={Abstract}, number={8}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Singha, Ratnadwip and Yuan, Fang and Cheng, Guangming and Salters, Tyger H. and Oey, Yuzki M. and Villalpando, Graciela V. and Jovanovic, Milena and Yao, Nan and Schoop, Leslie M.}, year={2021}, month={Nov}, pages={2108920} }
 @inproceedings{jovanovic_2019, title={Effect of Conformation on Electron Localization and Delocalization in Infinite Helical Chains [X(CH3)2] ∞ (X = Si, Ge, Sn, and Pb}, booktitle={Quantum Science Summer School}, author={Jovanovic, M.}, year={2019} }
 @article{jovanovic_michl_2019, title={Effect of Conformation on Electron Localization and Delocalization in Infinite Helical Chains [X(CH<sub>3</sub>)<sub>2</sub>]<sub>∞</sub> (X = Si, Ge, Sn, and Pb)}, volume={141}, ISSN={0002-7863 1520-5126}, url={http://dx.doi.org/10.1021/jacs.9b04780}, DOI={10.1021/jacs.9b04780}, abstractNote={An intuitive explanation of the effects of conformation (backbone dihedral angle) on electron delocalization in infinite saturated regular helices [(CH3)2]∞Si, [(CH3)2Ge]∞, [(CH3)2Sn]∞, and [(CH3)2Pb]∞ is offered in terms of the simple Ladder C model and confirmed by density functional theory calculations. The effective hole mass, which ranges from near zero to infinity as a function of conformation, is used as a measure of the degree of delocalization and relates to the effects of chain length extension in finite systems. The position of the Fermi level in reciprocal space has a simple counterpart in systems of finite length and is used to characterize the dominant mechanism, σ conjugation (geminal interactions) or σ hyperconjugation (vicinal interactions, through-bond coupling). Constructive or destructive interference of the two mechanisms produces three different delocalization regimes as a function of the backbone dihedral angle and analogy is drawn to polycyclic π-electron systems consisting of fused Hückel or Möbius four-membered rings.}, number={33}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Jovanovic, Milena and Michl, Josef}, year={2019}, month={Jul}, pages={13101–13113} }
 @article{zaykov_felkel_buchanan_jovanovic_havenith_kathir_broer_havlas_michl_2019, title={Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model}, volume={141}, ISSN={0002-7863 1520-5126}, url={http://dx.doi.org/10.1021/jacs.9b08173}, DOI={10.1021/jacs.9b08173}, abstractNote={A procedure is described for unbiased identification of all π-electron chromophore pair geometry choices that locally maximize the rate of conversion of a singlet exciton into singlet biexciton (triplet pair), using a simplified version of the diabatic frontier orbital model of singlet fission (SF). The resulting approximate optimal geometries provide insight and are expected to represent useful starting points for searches by more advanced methods. The general procedure is illustrated on a pair of ethylenes as the simplest model of a π-electron system, but it is applicable to pairs of much larger molecules, with dozens of non-hydrogen atoms, and not necessarily planar. We first examine the value of |TA|2, the square of the electronic matrix element for SF with initial excitation fully localized on partner A, on a grid of several billion geometries within the six-dimensional space of physically realizable possibilities. The optimized pair geometries are found to follow the qualitative guidance proposed earlier. In the neighborhood of each local maximum of |TA|2, consideration of mixing with charge-transfer configurations and of excitonic interaction between partners A and B determines the SF energy balance and yields squared matrix elements |T*|2 and |T**|2 for the lower and upper excitonic states S* and S**, respectively. Assuming Boltzmann populations of these states, the geometry is further optimized to maximize k, the sum of the SF rates obtained from Marcus theory, and this reorders the suitable geometries substantially. At 87 pair geometries, the |T*|2 and |T**|2 values are compared with those obtained from high-level ab initio non-orthogonal configuration interaction calculations and found to follow the same trend. Finally, the biexciton binding energy at the optimized geometries is calculated. Altogether 13 significant local maxima of SF rate for a pair of ethylenes are identified in the physically relevant part of space that avoids molecular interpenetration in the hard spheres approximation. The three best geometries are twist-stacked, slip-stacked, and L-shaped. The maxima occur at the (5-dimensional) surfaces of seven 6-dimensional "parent" regions of space centered at physically inaccessible geometries at which the calculated SF rate is very large but the two ethylenes interpenetrate. The results are displayed in interactive graphics. The computer code ("Simple") written for these calculations is flexible in that it permits a choice of performing the search for local maxima in six dimensions on |TA|2, |T*|2, or k. It is available as freeware at https://cloud.uochb.cas.cz/simple.}, number={44}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Zaykov, Alexandr and Felkel, Petr and Buchanan, Eric A. and Jovanovic, Milena and Havenith, Remco W. A. and Kathir, R. K. and Broer, Ria and Havlas, Zdeněk and Michl, Josef}, year={2019}, month={Sep}, pages={17729–17743} }
 @article{jovanovic_michl_2018, title={Understanding the Effect of Conformation on Hole Delocalization in Poly(dimethylsilane)}, volume={140}, ISSN={0002-7863 1520-5126}, url={http://dx.doi.org/10.1021/jacs.8b05829}, DOI={10.1021/jacs.8b05829}, abstractNote={Density functional theory calculations confirm that the simple explanation of the origin of the striking conformational dependence of σ-electron localization/delocalization in polysilanes offered by the extremely simple Ladder C model is correct.}, number={36}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Jovanovic, Milena and Michl, Josef}, year={2018}, month={Aug}, pages={11158–11160} }
 @inproceedings{jovanovic_2017, title={Electron Delocalization in Infinite σ-Bonded One-dimensional Chains (MMe2)∞, M = Si, Ge, Sn, Pb}, booktitle={11th Triennial Congress of the World Association of Theoretical and Computational Chemist}, author={Jovanovic, M.}, year={2017} }
 @inproceedings{jovanovic_2017, title={Electron delocalization in Infinite σ-Bonded One-dimensional Chains (MMe2)∞, M=Si, Ge, Sn, Pb}, booktitle={The Minnesota Workshop on ab initio Modelling in Solid State Chemistry with CRYSTAL}, author={Jovanovic, M.}, year={2017}, month={Jul} }
 @inproceedings{jovanovic_2017, title={Electron delocalization in σ-bonded one-dimensional chains}, booktitle={ACS National Meeting}, author={Jovanovic, M.}, year={2017}, month={Aug} }
 @article{jovanovic_antic_rooklin_bande_michl_2017, title={Intuitive Understanding of σ Delocalization in Loose and σ Localization in Tight Helical Conformations of an Oligosilane Chain}, volume={12}, ISSN={1861-4728 1861-471X}, url={http://dx.doi.org/10.1002/asia.201700226}, DOI={10.1002/asia.201700226}, abstractNote={Abstract}, number={11}, journal={Chemistry – An Asian Journal}, publisher={Wiley}, author={Jovanovic, Milena and Antic, Dean and Rooklin, David and Bande, Annika and Michl, Josef}, year={2017}, month={May}, pages={1250–1263} }
 @article{jovanović_gruden-pavlović_zlatović_2014, title={Stabilizing non-covalent interactions of ligand aromatic moieties and proline in ligand–protein systems}, volume={146}, ISSN={0026-9247 1434-4475}, url={http://dx.doi.org/10.1007/s00706-014-1357-8}, DOI={10.1007/s00706-014-1357-8}, number={2}, journal={Monatshefte für Chemie - Chemical Monthly}, publisher={Springer Science and Business Media LLC}, author={Jovanović, Milena and Gruden-Pavlović, Maja and Zlatović, Mario}, year={2014}, month={Dec}, pages={389–397} }
 @book{singha_dalgaard_marchenko_krivenkov_rienks_jovanovic_teicher_hu_salters_lin_et al., title={Colossal negative magnetoresistance in the complex charge density wave regime of an antiferromagnetic Dirac semimetal}, DOI={10.48550/arXiv.2208.05466}, abstractNote={Colossal magnetoresistance (MR) is a well-known phenomenon, notably observed in hole-doped ferromagnetic manganites. It remains a major research topic due to its potential in technological applications. Though topological semimetals also show large MR, its origin and nature are completely different. Here, we show that in the highly electron doped region, the Dirac semimetal CeSbTe demonstrates similar properties as the manganites. CeSb$_{0.11}$Te$_{1.90}$ hosts multiple charge density wave (CDW) modulation-vectors and has a complex magnetic phase diagram. We confirm that this compound is an antiferromagnetic Dirac semimetal. Despite having a metallic Fermi surface, the electronic transport properties are semiconductor-like and deviate from known theoretical models. An external magnetic field induces a semiconductor-metal-like transition, which results in a colossal negative MR. Moreover, signatures of the coupling between the CDW and a spin modulation are observed in resistivity. This spin modulation also produces a giant anomalous Hall response.}, number={2208.05466}, author={Singha, R. and Dalgaard, K.J. and Marchenko, D. and Krivenkov, M. and Rienks, E.D. and Jovanovic, M. and Teicher, S.M. and Hu, J. and Salters, T.H. and Lin, J. and et al.} }