| 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 |
0.632 |
|
| 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 |
0.606 |
|
| 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 |
0.643 |
|
| 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 |
0.657 |
|
| 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 |
0.634 |
|
| 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 |
0.385 |
|
| 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 |
0.61 |
|
| 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 |
0.633 |
|
| 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 |
0.341 |
|
| 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 |
0.395 |
|
| 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 |
0.566 |
|
| 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 |
0.732 |
|
| 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 |
0.487 |
|
| 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 |
0.579 |
|
| 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 |
0.551 |
|
| 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 |
0.503 |
|
| 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 |
0.536 |
|
| 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 |
0.376 |
|
| 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 |
0.308 |
|
| 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 |
0.704 |
|
| 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 |
0.568 |
|
| 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 |
0.673 |
|
| 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 |
0.626 |
|
| 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 |
0.462 |
|
| 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 |
0.513 |
|
| 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 |
0.694 |
|
| 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 |
0.449 |
|
| 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 |
0.323 |
|
| 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 |
0.492 |
|
| 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 |
0.676 |
|
| 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 |
0.371 |
|
| 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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