Two-dimensional Ag2MP2S6 (M=Cd, Zn) chalcogenides: Structural, electro-optical features, and photocatalytic potential

Authors: Zamanian, Fatemeh ^a, Mahdavifar, Zabiollah ^{a, ⁎, 1}, Schreckenbach, Georg ^{b, 2}

Source: In Journal of Alloys and Compounds 5 February 2025 1014

Periodic Trends in the Stabilization of Actinyls in Their Higher Oxidation States Using Pyrrophen Ligands

Authors: Abigail Jennifer, G., Gao, Yang, Schreckenbach, Georg, Varathan, Elumalai

Source: Inorganic chemistry. 62(18):6920-6933

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Actinium coordination chemistry: A density functional theory study with monodentate and bidentate ligands

Authors: Tomeček, Josef, Li, Cen, Schreckenbach, Georg

Source: Journal of computational chemistry. 44(3):334-345

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2D Mg2M2X5 (M = B, Al, Ga, In, Tl; X = S, Se, Te) monolayers: Novel stable semiconductors for water splitting photocatalysts

Authors: Abyaz, Behnaz, Mahdavifar, Zabiollah, Schreckenbach, Georg

Source: In Applied Surface Science 1 June 2023 621

Achieved negative differential resistance behavior of Si/B-substituted into a C6 chain sandwiched between capped carbon nanotube junctionsElectronic supplementary information (ESI) available. See DOI: 10.1039/d1ra08810f

Authors: Janatipour, Najmeh, Mahdavifar, Zabiollah, Noorizadeh, Siamak, Schreckenbach, Georg

Source: RSC advances. 12(3):1758-1768

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100139043860.0x000001&indx=1&recIds=ETOCvdc_100139043860.0x000001

Uranium(iv) alkyl cations: synthesis, structures, comparison with thorium(iv) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activityDedicated to Prof. Gary J. Schrobilgen for 50 years of outstanding contributions to fundamental Inorganic Chemistry.Electronic supplementary information (ESI) available: NMR spectra, X-ray crystal structure of [(XA2)U(CH2Ph)2]·THF (6·THF), GPC data, representative DSC data, and computational data. CCDC 1848272–1848275 contain the supplementary crystallographic data for 2, 3, 5 and 6, respectively. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d2sc04302e

Authors: Andreychuk, Nicholas R., Vidjayacoumar, Balamurugan, Price, Jeffrey S., Kervazo, Sophie, Peeples, Craig A., Emslie, David J. H., Vallet, Valérie, Gomes, André S. P., Réal, Florent, Schreckenbach, Georg, Ayers, Paul W., Vargas-Baca, Ignacio, Jenkins, Hilary A., Britten, James F.

Source: Chemical science. 13(46):13748-13763

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Chemical bonding in actinyl(v/vi) dipyriamethyrin complexes for the actinide series from americium to californium: a computational investigationElectronic supplementary information (ESI) available: Bond parameters, NPA charges, natural orbital population and spin density of bare actinyl cations, ligand anions and their complexes. QTAIM topology, NOCV contour plots, molecular orbitals and HOMO–LUMO energy gaps are presented as figures. See DOI: https://doi.org/10.1039/d2dt01142e

Authors: Jennifer G, Abigail, Gao, Yang, Schreckenbach, Georg, Varathan, Elumalai

Source: Dalton transactions. 51(26):10006-10019

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Trends in Methanol-Solvated Actinide Ions and Actinide Expanded Porphyrin Complexes.

Authors: Oakley, Meagan S., Schreckenbach, Georg

Source: Inorganic Chemistry; 1/13/2025, Vol. 64 Issue 1, p242-254, 13p

Materials properties of out-of-plane heterostructures of MoS$_2$-WSe$_2$ and WS$_2$-MoSe$_2$

Authors: Amin, Bin, Kaloni, Thaneshwor P., Schreckenbach, Georg, Freund, Michael S.

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1602.00028

Electrically Engineered Band Gap in Two-Dimensional Ge, Sn, and Pb: A First-Principles and Tight-Binding Approach

Authors: Kaloni, Thaneshwor P., Modarresi, Mohsen, Tahir, Muhammad, Roknabadi, Mahmood Rezaee, Schreckenbach, Georg, Freund, Michael S.

Subject Terms: Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics

Access URL: http://arxiv.org/abs/1504.04601

Prediction of beryllium clusters (Ben; n = 3–25) from first principlesElectronic supplementary information (ESI) available. See DOI: 10.1039/d1cp02513a

Authors: Abyaz, Behnaz, Mahdavifar, Zabiollah, Schreckenbach, Georg, Gao, Yang

Source: Physical chemistry chemical physics. 23(35):19716-19728

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Computational Characterization of AcIII-DOTA Complexes in Aqueous Solution

Authors: Gao, Yang, Varathan, Elumalai, Grover, Payal, Schreckenbach, Georg

Source: Inorganic chemistry. 60(10):6971-6975

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN633158147&indx=1&recIds=ETOCRN633158147

Stabilization of hydrated AcIII cation: the role of superatom states in actinium-water bondingElectronic supplementary information (ESI) available: Part 1. Different isomers of AcIII aquo complexes; part 2. Ac–Owater bond lengths of AcIII aquo complexes; part 3. Detailed composition of superatom MOs of AcIII(H2O)9]3+ complexes; part 4. Molecular orbitals of [AcIII(H2O)9]3+ and [Ac@Au14]− based on the Jellium model; part 5. EDA-NOCV results with and without the explicit second water shell; part 6. Electronic structure of [AcIII(NH3)9]3+ and [AcIII(PH3)9]3+ complexes; part 7. Electronic structure diagrams for the Ac cation with coordination numbers from 7 to 10; part 8. Optimized geometry of the aq[AcIII(H2O)10(H2O)35]3+ complex. See DOI: 10.1039/d0sc02342f

Authors: Gao, Yang, Grover, Payal, Schreckenbach, Georg

Source: Chemical science. 12(7):2655-2666

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Development of thiacrown ligands for encapsulation of mercury-197m/g into radiopharmaceuticals.

Authors: Randhawa, Parmissa, Stienstra, Cailum M. K., Chen, Shaohuang, Gao, Yang, Schreckenbach, Georg, Radchenko, Valery, Ramogida, Caterina F.

Source: Dalton Transactions: An International Journal of Inorganic Chemistry; 12/21/2024, Vol. 53 Issue 47, p18983-18997, 15p

Subject Terms: NUCLEAR magnetic resonance, ELECTRON emission, DENSITY functional theory, PENDANT design, LIGANDS (Chemistry), NUCLEAR magnetic resonance spectroscopy

Ab initio study of strain and electric field dependent variation in electronic and thermoelectric properties of PdS2

Authors: Ahmad, Sohail ^*, Schreckenbach, Georg

Source: In Materials Today Communications September 2020 24

Selective Chelation of the Exotic Meitner‐Auger Emitter Mercury‐197 m/g with Sulfur‐Rich Macrocyclic Ligands: Towards the Future of Theranostic Radiopharmaceuticals

Authors: Randhawa, Parmissa, Gower‐Fry, K. Lexi, Stienstra, Cailum M. K., Tosato, Marianna, Chen, Shaohuang, Gao, Yang, McDonagh, Anthony W., Di Marco, Valerio, Radchenko, Valery, Schreckenbach, Georg, Ramogida, Caterina F.

Source: Chemistry. 29(21)

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Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption

Authors: Kaloni, Thaneshwor P., Schreckenbach, Georg, Freund, Michael S.

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1409.5356

Diels–Alder reaction of tetraarylcyclopentadienones with benzo[b]thiophene S, S-dioxides: an unprecedented de-oxygenation vs. sulfur dioxide extrusionElectronic supplementary information (ESI) available. CCDC 1891300, 1960428 and 1891974. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0cc05842d

Authors: Manikandan, Palani, Karunakaran, Jayachandran, Varathan, Elumalai, Schreckenbach, Georg, Mohanakrishnan, Arasambattu K

Source: Chemical communications. 56(97):15317-15320

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Interaction potential energy surface between superatomsElectronic supplementary information (ESI) available. See DOI: 10.1039/d0cc05319h

Authors: Zhang, Qingyue, Gao, Yang, Wang, Rui, Zhu, Yu, Xie, Weiyu, Schreckenbach, Georg, Wang, Zhigang

Source: Chemical communications. 56(93):14681-14684

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Proton affinities of pertechnetate (TcO4−) and perrhenate (ReO4−)Electronic supplementary information (ESI) available: Complete citations for ref. 18 and 19; bond distances, NBO bond orders, and NPA charges of species in reactions (1) and (2); frequencies for Tc–O and Re–O vibrational modes; PAs of TcO4− and ReO4− calculated with different functionals and basis sets; CID mass spectra of [(L)(H+)] and (TcO4−)(H+)(ReO4−); ESI mass spectrum of a L/TcO4−/ReO4− solution; structures and energies of (L)[(TcO4−)(H+)(ReO4−)]. See DOI: 10.1039/d0cp01721c

Authors: Jian, Jiwen, Varathan, Elumalai, Cheisson, Thibault, Jian, Tian, Lukens, Wayne W., Davis, Rebecca L., Schelter, Eric J., Schreckenbach, Georg, Gibson, John K.

Source: Physical chemistry chemical physics. 22(22):12403-12411

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100108019968.0x000001&indx=1&recIds=ETOCvdc_100108019968.0x000001