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Centre for Theoretical Chemistry and Physics
Quantum Chemistry and Physics Group (P. Schwerdtfeger)

Publications 2020 - now

346. B. D. Ostojić, P. Schwerdtfeger, A. Nakayama, J. Hasegawa, D. S. Dordević, "A detailed analysis of the spin-crossover reaction of H2S binding to heme and the six-coordinated FeP(Im)-HS- porphyrin complex", J. Inorg. Biochem. 206, 111049-1-11 (2020).
347. O. R. Smits, P. Jerabek, E. Pahl, P. Schwerdtfeger, "First principles melting of krypton and xenon based on many-body relativistic coupled-cluster interaction potentials", Phys. Rev. B 101, 104103-1-12 (2020).
348. M. V. Luong, N. Sarukura, M. H. Pham, P. Schwerdtfeger, M. Cadatal-Raduban, "Numerical investigation of the electronic and optical properties of LiLuF4 vacuum ultraviolet material", Jap. J. Appl. Phys. 59, 072001-1-6 (2020).
349. P. Schwerdtfeger, O. Smits, P. Pyykkö, "The Periodic Table and the Physics That Drives It", Nature Rev. Chem. 4, 359-380 (2020). (invited paper, dedicated to H.W. Kutzelnigg in memoriam)
350. A. J. Nielson, M. A. Sajjad, P. Schwerdtfeger, J. Harrison, "A Search by NBO Analysis for Syndetic Donation in Known X-ray Structures of Transition Metal Complexes with Close Aromatic Ring C-H...Metal Approaches", Europ. J. Inorg. Chem. 27, 2603-2614 (2020).
351. L. F. Pasteka, T. Helgaker, T. Saue, D. Sundholm, H.-J. Werner, M. Hasanbulli, J. Major, P. Schwerdtfeger, "Atoms and molecules in soft confinement potentials", Mol. Phys. 118, e1730989-1-23 (2020). (dedicated to Prof. Jürgen Gauss on the occasion of his 60th birthday).
352. A. J. Nielson, J. Harrison, A. Sajjad, P. Schwerdtfeger, "Electronic and Steric Manipulation of the Agostic Interaction in benzo[h]quinolone Complexes of Pd(II) and Implications for the Formation of η1-Pd-C Bonds", Europ. J. Inorg. Chem. 27, 2639-2650 (2020).
353. O. Smits, J.-M. Mewes, P. Jerabek, P. Schwerdtfeger, "Oganesson - A noble gas element that is neither noble nor a gas", Angew. Chem. Int. Ed. 59, 23636-23640 (2020); Angew. Chem. 132, 23843-23848 (2020).
354. A. Burrows, S. Cooper, E. Pahl, P. Schwerdtfeger, "Analytical methods for fast converging lattice sums for cubic and hexagonal close-packed lattices" J. Math. Phys. 61, 123503-1-35 (2020). (dedicated to J. Zucker for his 88th birthday)
355. L. Wirz, P. Schwerdtfeger, J. Avery, "Calculating the number of Hamilton cycles in layered polyhedral graphs", Comput. Math. Meth. 3, e1142-1-15 (2021).
356. A. J. Nielson, P. Schwerdtfeger; J. Harrison; A. Sajjad, "Steric and Electronic manipulation of the Agostic and π-Syndetic Donations in a Rotatable In-plane Aromatic Ring", Europ. J. Inorg. Chem. 664-674 (2021). (selected as VIP)
357. J.-M. Mewes, P. Schwerdtfeger, "Exclusively Relativistic: Periodic Trends in the Melting and Boiling Points of Group 12", Angew. Chem. Int. Ed. 60, 7703-7709 (2021); Angew. Chem. 133, 7782-7788 (2021).
358. P. Schwerdtfeger, A. Burrows, O. R. Smits, "The Lennard Jones Potential Revisited: Analytical Expressions for Vibrational Effects in Cubic and Hexagonal Close-Packed Lattices", J. Phys. Chem. A 125, 3037-3057 (2021). (invited paper, Alexander Boldyrev Festschrift)
359. G. Rauhut, P. Schwerdtfeger, "Parity Violation Effects in the Vibrational Spectra of CHFClBr and CDFClBr", Phys. Rev. A 103, 042819-1-9 (2021).
360. A. Burrows, S. Cooper, P. Schwerdtfeger, "Instability of the Body-Centered Cubic Lattice within the Sticky Hard Sphere and Lennard-Jones Model obtained from Exact Lattice Summations", Phys. Rev. E 104, 035306-1-10 (2021). arXiv:2107.11380[cond-mat.mtrl-sci].
361. A. Burrows, S. Cooper, P. Schwerdtfeger, "The cuboidal lattices and their lattice sums", arXiv:2105.08922[math-ph] (2021).
362. M. R. Fiechter, P. A. B. Haase, N. Saleh, P. Soulard, B. Tremblay, R. W. A. Havenith, R. G. E. Timmermans, P. Schwerdtfeger, J. Crassous, B. Darquie, L. F. Pasteka, A. Borschevsky, "Towards detection of the molecular parity violation in chiral Ru(acac)3 and Os(acac)3", J. Chem. Phys. Lett. 13, 10011-10017 (2022). arXiv:2111.05036[physics.chem-ph] (cover page awarded).
363. S. Löffelsender, P. Schwerdtfeger, S. Grimme, J.-M. Mewes, "It's Complicated: On Relativistic Effects and Periodic Trends in the Melting and Boiling Points of the Group 11 Coinage Metals", J. Am. Chem. Soc. 144, 495-502 (2022).
364. A. J. Nielson, A. Sajjad, P. Schwerdtfeger; Y. Cai, J. Waters, J. Harrison, "Bis-anagostic structures in N,N'-chelate ligand complexes of palladium(II)", Europ. J. Inorg. Chem. 144, e202200027-1-8 (2022).
365. A. Burrows, P. Schwerdtfeger, "Cuboidal bcc to fcc Transformation of Lennard-Jones Phases under High Pressure derived from Exact Lattice Summations", J. Phys. Chem. C 126, 8874-8882 (2022). (cover page awarded)
366. E. Florez, O. Smits, J.-M. Mewes, P Jerabek, P. Schwerdtfeger, " From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium", J. Chem. Phys. 157, 064304-1-19 (2022). (invited paper, special issue on chemical bonding)
367. P. Jerabek, A. Santhosh, P. Schwerdtfeger, "Relativistic Effects Stabilize Unusual Gold(II) Sulfate Structure via Aurophilic Interactions", Inorg. Chem. 61, 13077-13084 (2022).
368. B. D. Ostojić, B. Stanković, D. S. Dordević, P. Schwerdtfeger, "Light-Driven Reduction of CO2: Thermodynamics and Kinetics of Hydride Transfer Reactions in Benzimidazoline Derivatives", Phys. Chem. Chem. Phys. 24, 20357-20370 (2022).
369. A. Burrows, S. Cooper, P. Schwerdtfeger, "The Madelung Constant in N Dimensions", Proc. Roy. Soc. A 478, 20220334-1-18 (2022). arXiv:2202.01392v1[math-ph] (cover page awarded)
370. P. Jerabek, A. Burrows, P. Schwerdtfeger, "Solving a problem with a single parameter: A smooth bcc to fcc phase transition for metallic lithium", Chem. Commun. 58, 13369-133728 (2022).
371. A. M. Teale, A. Savin, T. Helgaker, B. Aradi, C. Adamo, A. V. Arbuznikov, P. W. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cancès, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. De Proft, J. F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P Geerlings, N. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H. J. A. Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. M. Köster, L. Kronik, A. I. Krylov, S. Kvaal, A. Laestadius, M. Lewin, S. Liu, P.-F. Loos, N. T. Maitra, F. Neese, J. P. Perdew, P. Pernot, K. Pernal, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. R. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. B. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. A. Wesolowski, W. Yang, X. Xu, "DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science", Phys. Chem. Chem. Phys. 24, 28700-28781 (2022). chemrxiv-2022-13j2v (selected as hot paper, cover page awarded).
372. A. Burrows, S. Cooper, P. Schwerdtfeger, "The Lattice Sum for a Hexagonal Close Packed Structure and its Dependence on the c/a Ratio of the Hexagonal Cell Parameters", Phys. Rev. E 107, 065302-1-22 (2023).
373. D. Abbot, A. Bikfalvi, A. Bleske-Rechek, W. Bodmer, P. Boghossian, C. M. Carvalho, J. Ciccolini, J. Coyne, J. Gauss, P. Gill, S. Jitomirskaya, L. Jussim, A.I. Krylov, G. C. Loury, L. Maroja, J. H. McWhorter, S. Moosavi, P. Nayna Schwerdtle, J. Pearl, M. Quintanilla Tornel, H. F. Schaefer, P. R. Schreiner, P. Schwerdtfeger, D. Shechtman, M. Shifman, J. Tanzman, B. Trout, A. Warshel, J. West, "In Defense of Merit in Science" J. Controvers. Ideas 3, 1-26 (2023).
374. P. Schwerdtfeger, "Nuclear Quadrupole Splittings in Rotational Spectra for the Possible Detection of Fine Structure Constant Variations: The Diatomic Gold Halides and Gold Hydride as Case Studies", J. Phys. Chem. A 127, 3163-3170 (2023). (invited paper, Krishnan Raghavachari Festschrift)
375. O. R. Smits, P. Indelicato, W. Nazarewicz, M. Piibeleht, P. Schwerdtfeger, "Pushing the Limits of the Periodic Table - A Review on Atomic Relativistic Electronic Structure Theory and Calculations for the Superheavy Elements", Phys. Rep. 1035, 1-57 (2023). (invited paper)
376. E. Eduardus, Y. Shagam, A. Landau, S. Faraji, P. Schwerdtfeger, A. Borschevsky, L. F. Pasteka, "Vibrationally Induced Large Parity Violation Effects in CHDBrI+ - A Promising Candidate for Future Experiments", Chem. Commun., 59, 14579-14582 (2023).
377. M. A. Sajjad, P. Schwerdtfeger, P. J. B. Edwards, J. A. Harrison, A. J. Nielson, "Chasing the CMD/AMLA Mechanism C-H···Pd Interactions in the Cyclopalladation Reaction of N,N-Dimethylbenzylamine with Pd(OAc)2", Organomet. 42, 3343-3356 (2023).
378. A. Robles-Navarro, P. Jerabek, P. Schwerdtfeger, "Tipping the balance between the bcc and fcc phase within the alkali and coinage metal groups", Angew. Chem. Int. Ed. 63,e202313679 (2024); Angew. Chem. 63,e202313679 (2024).
379. O. R. Smits, Ch. Düllmann, P. Indelicato, W. Nazarewicz, P. Schwerdtfeger, "The quest for superheavy elements: pushing the Periodic Table to the limit", Nature Rev. Phys. 6, 86-98 (2024). (invited paper, cover page awarded)
380. P. Schwerdtfeger, D. J. Wales, "100 Years of the Lennard-Jones Potential", J. Chem. Theory Comput. 20, 3379-3405 (2024). (invited paper)
381. P. Schwerdtfeger, O. R. Smits, A. Robles-Navarro, S. Cooper, "Connecting the hexagonal closed packed structure with the cuboidal lattices: A Burgers-Bain type martensitic transformation for a Lennard-Jones solid derived from exact lattice summations", arXiv preprint arXiv:2406.09635 (2024).
382. B. D. Ostojić, B. Stanković, D. S. Dordević, P. Schwerdtfeger, "Reduction of CO2 in the Presence of Light via Excited-state Hydride Transfer Reaction in a NADPH-inspired Derivative", Phys. Chem. Chem. Phys. 26, 17504-17520 (2024). (cover page awarded)
383. R. Ahdar, B. Boyd, A. Chaudhuri, K. D. Clements, G. Cooper, D. Elliffe, B. Gill, R. D. Gray, N. Hamilton-Hart, D. Lillis, M. Matthews, J. Raine, E. Rata, P. Schwerdtfeger, "World Science and Indigenous Knowledge", Science 385, 151 (2024).
384. S. Cooper, A. Robles-Navarro, O. R. Smits, P. Schwerdtfeger, "From Hard to Soft Dense Sphere Packings: The Cohesive Energy of Barlow Structures Using Exact Lattice Summations for a General Lennard-Jones Potential", J. Chem. Phys. Lett. 15, 8387-8392 (2024). (cover page awarded) https://doi.org/10.1021/acs.jpclett.4c01986
385. S. Cooper, A. Robles-Navarro, O. R. Smits, P. Schwerdtfeger, "The Theory of Barlow Packings : Basic Properties and Lattice Sums for Inverse Power Potentials", submitted.
Maintained by Peter Schwerdtfeger | Last updated: June 2019 | Copyright 2014 | Massey University