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WHE Schwarz - Publications

Affiliations: 
Chemistry Department University of Siegen 
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42 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Yao YR, Zhao J, Meng Q, Hu HS, Guo M, Yan Y, Zhuang J, Yang S, Fortier S, Echegoyen L, Schwarz WHE, Li J, Chen N. Synthesis and Characterization of U≡C Triple Bonds in Fullerene Compounds. Journal of the American Chemical Society. PMID 37955678 DOI: 10.1021/jacs.3c10042  0.637
2023 Cao CS, Zhao J, Hu HS, Schwarz WHE, Li J. Polyvalent s-block elements: A missing link challenges the periodic law of chemistry for the heavy elements. Proceedings of the National Academy of Sciences of the United States of America. 120: e2303989120. PMID 37856546 DOI: 10.1073/pnas.2303989120  0.612
2022 Zhao J, Chi CX, Meng LY, Jiang XL, Grunenberg J, Hu HS, Zhou MF, Li J, Schwarz WHE. Cis- and trans-binding influences in [NUO·(N)]. The Journal of Chemical Physics. 157: 054301. PMID 35933208 DOI: 10.1063/5.0098068  0.648
2022 Lu JB, Jiang XL, Wang JQ, Hu HS, Schwarz WHE, Li J. On the highest oxidation states of the actinoids in AnO molecules (An = Ac - Cm): A DMRG-CASSCF study. Journal of Computational Chemistry. PMID 35420170 DOI: 10.1002/jcc.26856  0.661
2021 Jiang XL, Xu CQ, Lu JB, Cao CS, Schmidbaur H, Schwarz WHE, Li J. Electronic Structure and Spectroscopic Properties of Group-7 Tri-Oxo-Halides MOX (M = Mn-Bh, X = F-Ts). Inorganic Chemistry. PMID 34152757 DOI: 10.1021/acs.inorgchem.1c00626  0.636
2021 Huang T, Zhao L, Jiang X, Yu W, Xu B, Wang X, Schwarz WHE, Li J. Metal Oxo-Fluoride Molecules OMF (M = Mn and Fe; = 1-4) and OMnF: Matrix Infrared Spectra and Quantum Chemistry. Inorganic Chemistry. PMID 34029065 DOI: 10.1021/acs.inorgchem.0c03806  0.387
2020 Wang Z, Hu H, von Szentpály L, Stoll H, Fritzsche S, PyykkÖ P, Schwarz WHE, Li J. Understanding the Uniqueness of the 2p-Elements in the Periodic Table. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32975862 DOI: 10.1002/chem.202003920  0.616
2019 von Szentpály L, Schwarz WHE, Stoll H, Werner HJ. Correspondence on "Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon". Angewandte Chemie (International Ed. in English). PMID 31287191 DOI: 10.1002/Anie.201812959  0.308
2019 Cao C, Hu H, Li J, Schwarz WHE. Physical origin of chemical periodicities in the system of elements Pure and Applied Chemistry. 91: 1969-1999. DOI: 10.1515/Pac-2019-0901  0.638
2018 Zhang X, Li W, Feng L, Chen X, Hansen A, Grimme S, Fortier S, Sergentu DC, Duignan TJ, Autschbach J, Wang S, Wang Y, Velkos G, Popov AA, Aghdassi N, ... ... Schwarz WHE, et al. A diuranium carbide cluster stabilized inside a C fullerene cage. Nature Communications. 9: 2753. PMID 30013067 DOI: 10.1038/S41467-018-05210-8  0.343
2018 Hu SX, Li WL, Lu JB, Bao JL, Yu HS, Truhlar DG, Gibson JK, Marçalo J, Zhou M, Riedel S, Schwarz WHE, Li J. On Upper Limits of Oxidation-States in Chemistry. Angewandte Chemie (International Ed. in English). PMID 29314484 DOI: 10.1002/Anie.201711450  0.396
2017 Li J, Schwarz WHE, Huang W, Jiang N, Yang P. The Diversity of Chemical Bonding and Oxidation States in MS4 Molecules of Group-8 Elements. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28516506 DOI: 10.1002/Chem.201701117  0.57
2017 Liu JB, Chen GP, Huang W, Clark DL, Schwarz WH, Li J. Bonding trends across the series of tricarbonato-actinyl anions [(AnO2)(CO3)3](4-) (An = U-Cm): the plutonium turn. Dalton Transactions (Cambridge, England : 2003). PMID 28154870 DOI: 10.1039/C6Dt03953G  0.735
2016 Huang W, Xu WH, Schwarz WH, Li J. On the Highest Oxidation States of Metal Elements in MO4 Molecules (M = Fe, Ru, Os, Hs, Sm, and Pu). Inorganic Chemistry. PMID 27074099 DOI: 10.1021/acs.inorgchem.6b00442  0.489
2016 Huang W, Xing DH, Lu JB, Long B, Schwarz WH, Li J. How Far Can Density Functional Approximations (DFA) Fail? The Extreme Case of FeO4 Species. Journal of Chemical Theory and Computation. PMID 26938575 DOI: 10.1021/Acs.Jctc.5B01040  0.585
2016 Su J, Li WL, Lopez GV, Jian T, Cao GJ, Li WL, Schwarz WH, Wang LS, Li J. Probing the Electronic Structure and Chemical Bonding of Mono-Uranium Oxides with Different Oxidation States: UOx(-) and UOx (x = 3-5). The Journal of Physical Chemistry. A. PMID 26825216 DOI: 10.1021/Acs.Jpca.5B11354  0.556
2015 Jiang N, Schwarz WH, Li J. Theoretical Studies on Hexanuclear Oxometalates [M6L19](q-) (M = Cr, Mo, W, Sg, Nd, U). Electronic Structures, Oxidation States, Aromaticity, and Stability. Inorganic Chemistry. 54: 7171-80. PMID 26161576 DOI: 10.1021/acs.inorgchem.5b00372  0.506
2015 Su J, Dau PD, Liu HT, Huang DL, Wei F, Schwarz WH, Li J, Wang LS. Photoelectron spectroscopy and theoretical studies of gaseous uranium hexachlorides in different oxidation states: UCl6 (q-) (q = 0-2). The Journal of Chemical Physics. 142: 134308. PMID 25854244 DOI: 10.1063/1.4916399  0.54
2015 Cao GJ, Schwarz WH, Li J. An 18-electron system containing a superheavy element: theoretical studies of sg@au12. Inorganic Chemistry. 54: 3695-701. PMID 25797788 DOI: 10.1021/acs.inorgchem.5b00356  0.377
2015 Ji WX, Xu W, Schwarz WH, Wang SG. Ionic bonding of lanthanides, as influenced by d- and f-atomic orbitals, by core-shells and by relativity. Journal of Computational Chemistry. 36: 449-58. PMID 25565146 DOI: 10.1002/jcc.23820  0.362
2015 Zaitsevskii A, Schwarz WH. Structures and stability of AnO₄ isomers, An = Pu, Am, and Cm: a relativistic density functional study. Physical Chemistry Chemical Physics : Pccp. 16: 8997-9001. PMID 24695756 DOI: 10.1039/c4cp00235k  0.309
2014 Liu JB, Chen X, Qiu YH, Xu CF, Schwarz WH, Li J. Theoretical studies of structure and dynamics of molten salts: the LiF-ThF4 system. The Journal of Physical Chemistry. B. 118: 13954-62. PMID 25361071 DOI: 10.1021/Jp509425P  0.705
2013 Huang W, Xu WH, Su J, Schwarz WH, Li J. Oxidation states, geometries, and electronic structures of plutonium tetroxide PuO4 isomers: is octavalent Pu viable? Inorganic Chemistry. 52: 14237-45. PMID 24274785 DOI: 10.1021/Ic402170Q  0.573
2013 Liu JB, Schwarz WH, Li J. On two different objectives of the concepts of ionic radii. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 14758-67. PMID 24105988 DOI: 10.1002/Chem.201300917  0.676
2013 Su J, Xu WH, Xu CF, Schwarz WH, Li J. Theoretical studies on the photoelectron and absorption spectra of MnO4(-) and TcO4(-). Inorganic Chemistry. 52: 9867-74. PMID 23957772 DOI: 10.1021/Ic4009625  0.629
2013 Xu W, Ji WX, Qiu YX, Schwarz WH, Wang SG. On structure and bonding of lanthanoid trifluorides LnF3 (Ln = La to Lu). Physical Chemistry Chemical Physics : Pccp. 15: 7839-47. PMID 23598823 DOI: 10.1039/c3cp50717c  0.346
2012 Su J, Wei F, Schwarz WH, Li J. Deduction of bond length changes of symmetric molecules from experimental vibrational progressions, including a topological mass factor. The Journal of Physical Chemistry. A. 116: 12299-304. PMID 23148711 DOI: 10.1021/Jp305035Y  0.467
2012 Su J, Schwarz WH, Li J. Electronic spectra and excited states of neptunyl and its [NpO2Cl4]2- complex. Inorganic Chemistry. 51: 3231-8. PMID 22360407 DOI: 10.1021/Ic202712P  0.517
2012 Hu H, Qiu Y, Xiong X, Schwarz WHE, Li J. On the maximum bond multiplicity of carbon: unusual C≣U quadruple bonding in molecular CUO Chemical Science. 3: 2786. DOI: 10.1039/C2Sc20329D  0.697
2011 Su J, Wang YL, Wei F, Schwarz WH, Li J. Theoretical Study of the Luminescent States and Electronic Spectra of UO2Cl2 in an Argon Matrix. Journal of Chemical Theory and Computation. 7: 3293-303. PMID 26598163 DOI: 10.1021/Ct200419X  0.454
2011 Wei F, Wu GS, Schwarz WH, Li J. Excited States and Absorption Spectra of UF6: A RASPT2 Theoretical Study with Spin-Orbit Coupling. Journal of Chemical Theory and Computation. 7: 3223-31. PMID 26598158 DOI: 10.1021/ct2000233  0.325
2011 Su J, Zhang K, Schwarz WH, Li J. Uranyl-glycine-water complexes in solution: comprehensive computational modeling of coordination geometries, stabilization energies, and luminescence properties. Inorganic Chemistry. 50: 2082-93. PMID 21341733 DOI: 10.1021/Ic200204P  0.497
2011 Wei F, Wu G, Schwarz WHE, Li J. Geometries, electronic structures, and excited states of UN2, NUO+, and UO 2 2+ : a combined CCSD(T), RAS/CASPT2 and TDDFT study Theoretical Chemistry Accounts. 129: 467-481. DOI: 10.1007/S00214-010-0885-5  0.341
2010 Xiao H, Hu HS, Schwarz WH, Li J. Theoretical investigations of geometry, electronic structure and stability of UO(6): octahedral uranium hexoxide and its isomers. The Journal of Physical Chemistry. A. 114: 8837-44. PMID 20572656 DOI: 10.1021/Jp102107N  0.68
2009 Wang SG, Qiu YX, Schwarz WH. Bonding or nonbonding? Description or explanation? "Confinement bonding" of He@adamantane. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 6032-40. PMID 19418519 DOI: 10.1002/chem.200802596  0.326
2007 Bitter T, Ruedenberg K, Schwarz WH. Toward a physical understanding of electron-sharing two-center bonds. I. General aspects. Journal of Computational Chemistry. 28: 411-22. PMID 17143871 DOI: 10.1002/jcc.20531  0.342
2004 Wang SG, Schwarz WH. Quasi-relativistic density functional study of aurophilic interactions. Journal of the American Chemical Society. 126: 1266-76. PMID 14746500 DOI: 10.1021/JA035097E  0.316
2002 Autschbach J, Siekierski S, Seth M, Schwerdtfeger P, Schwarz WH. Dependence of relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements. Journal of Computational Chemistry. 23: 804-13. PMID 12012357 DOI: 10.1002/jcc.10060  0.319
1996 Li J, Irle S, Schwarz WH. Electronic Structure and Properties of Trihalogen Cations X(3)(+) and XY(2)(+) (X, Y = F, Cl, Br, I). Inorganic Chemistry. 35: 100-109. PMID 11666170 DOI: 10.1021/ic950305s  0.372
1995 Irle S, Krygowski TM, Niu JE, Schwarz WHE. Substituent Effects of -NO and -NO2, Groups in Aromatic Systems The Journal of Organic Chemistry. 60: 6744-6755. DOI: 10.1021/Jo00126A025  0.328
1992 Irie S, Lin HL, Niu JE, Schwarz WHE. Electron Density and Chemical Bonding: The Shape of Independent Atoms in Molecules Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 96: 1545-1551. DOI: 10.1002/bbpc.19920961106  0.323
1985 Schwarz WHE, Valtazanos P, Ruedenberg K. Electron difference densities and chemical bonding Theoretica Chimica Acta. 68: 471-506. DOI: 10.1007/BF00527670  0.302
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