CTCP
Centre for Theoretical Chemistry and Physics
at Massey University (Albany Campus), New Zealand





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

Publications 2015 - now

291. P. Schwerdtfeger, L. Wirz, J. Avery, "The Topology of Fullerenes", WIREs Comput. Mol. Sci. 5, 96-145 (2015).

292. R. Sure, R. Tonner, P. Schwerdtfeger, "A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory", J. Comput. Chem. 36, 88-96 (2015).

293. F. Senn, J. Wiebke, P. Schwerdtfeger, E. Pahl, "Long-Range Contributions for the Use of Truncated Pair Potentials of Molecular Systems - Application to Nitrogen N2", Mol. Phys. 113, 1585-1589 (2015).

294. L. F. Pasteka, A. Borschevsky, V. V. Flambaum, P. Schwerdtfeger, "Search for variation of fundamental constants: Strong enhancements in X2Π cations of dihalogens and hydrogen halides", Phys. Rev. A 92, 012013-1-9 (2015).

295. D. Sundholm, L. N. Wirz, P. Schwerdtfeger, "Novel hollow all-carbon structures", Nanoscale 7, 15886-15894 (2015).

296. D. K. Theilacker, B. Schlegel, M. Kaupp, P. Schwerdtfeger, "Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution", Inorg. Chem. 54, 9869-9875 (2015).

297. P. Schwerdtfeger, L. F. Pasteka, A. Punnett, P. Bowman, "Relativistic and Quantum Electrodynamic Effects in Superheavy Elements", Nucl. Phys. A, 944, 551-577 (2015) (SHE special issue).

298. L. Wirz, R. Sure, R. Tonner, A. Hermann, P. Schwerdtfeger, "A Harmonic Force-Field Method for Fullerenes and a Comparison to Density Functional Calculations for Goldberg-Coxeter Fullerenes up to C980", J. Comput. Chem. 37, 10-17 (2016). (Schleyer issue)

299. J. A Harrison, A. J. Nielson, M. A. Sajjad, G. C. Saunders, P. Schwerdtfeger, "Steric and Electronic Manipulation of the Anagostic Interaction in 1-Tetralone Oxime and Imine Complexes of Rhodium(I)", Eur. J. Inorg. Chem. 64-77 (2016).

300. A. W. Hauser, P. Schwerdtfeger, "Nanoporous graphene sheets for gas separation" (Handbook of Graphene Science, Eds: M. Aliofkhazraei, N. Ali, W. I. Milne, C. S. Ozkan, S. Mitura, J. L. Gervasoni, CRC Press, Taylor & Francis, 2016; chapter 25, pgs. 473-486).

301. L. F. Pasteka, R. J. Mawhorter, P. Schwerdtfeger, "Dirac-Hartree-Fock Coupled-Cluster Calculations of the 173Yb Nuclear Quadrupole Coupling Constant for the YbF Molecule", Mol. Phys. 114, 1110-1117 (2016).

302. D. A. Götz, R. L. Johnston, P. Schwerdtfeger, R. Schäfer, "Structural evolution and metallicity of lead clusters", Nanoscale 8, 11153-11160 (2016).

303. L. Trombach, S. Rampino, L.-S. Wang, P. Schwerdtfeger, "Hollow Gold Cages and their Topological Relationship to Dual Fullerenes", Chem. Europ. J. 22, 8823-8834 (2016). (selected as hot paper, dedicated to Prof. G. Frenking on the occasion of his 70th birthday).

304. J. A Harrison, M. A. Sajjad, P. Schwerdtfeger A. J. Nielson, "Multiple Weak C-H Intramolecular Hydrogen Bonding as an Aid to Minimizing Bond Rotation Flexibility", Crystal Growth Design 16, 4934-4942 (2016).

305. P. Schwerdtfeger, R. Tonner, G. A. Moyano, E. Pahl, "Towards J/mol Accuracy for the Cohesive Energy of Solid Argon", Angew. Chem. Int. Ed. 55, 12200-12205 (2016); Angew. Chem. 128, 12387-12392 (2016).

306. P. Schwerdtfeger, "Toward an accurate description of solid-state properties of superheavy elements. A case study for the element Og (Z=118)", Eur. Phys. J. Web Conf. 131, 07004-1-6 (2016). (invited paper).

307. B. Ostojic, P. Schwerdtfeger, P. Jensen, P. R. Bunker, "An ab initio study of SbH2 and BiH2: The Renner Effect, Spin-Orbit Coupling, Local Mode Vibrations and Rovibronic Energy Level Clustering", J. Mol. Spectrosc. 330, 130-141 (2016). (dedicated to Robert Le Roy).

308. L. F. Pasteka, E. Eliav, A. Borschevsky, U. Kaldor, and P. Schwerdtfeger, "Relativistic coupled cluster calculations with variational quantum electrodynamics resolve the discrepancy between experiment and theory concerning the electron affinity and ionization potential of gold", Phys. Rev. Lett. 118, 023002-1-5 (2017). (Editor's choice and highlighted in APS Physics).

309. M. V. Luong, M. J. F. Empizo, M. Cadatal-Raduban, R. Arita, Y. Minami, T. Shimizu, N. Sarukura, H. Azechi, M. H. Pham, H. D. Nguyen, Y. Kawazoe, K. G. Steenbergen, P. Schwerdtferger, "First-principles calculations of electronic and optical properties of LiCaAlF6 and LiSrAlF6 crystals as VUV to UV solid-state laser materials", Opt. Mat. 65, 15-20 (2017).

310. K. G. Steenbergen, E. Pahl P. Schwerdtfeger, "Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K", J. Phys. Chem. Lett. 8, 1407-1412 (2017).

311. T. Shimizu, M. V. Luong, M. Cadatal-Raduban, M. J. F. Empizo, K. Yamanoi, R. Arita, Y. Minami, N. Sarukura, N. Mitsuo, H. Azechi, M. H. Pham, H. D. Nguyen, K. Ichiyanagi, S. Nozawa, R. Fukaya, S. Adachi, K. G. Nakamura, K. Fukuda, Y. Kawazoe, K. G. Steenbergen, P. Schwerdtfeger, "High pressure band gap modification of LiCaAlF6", Appl. Phys. Lett. 110, 141902-1-5 (2017).

312. M. A. Sajjad, K. E. Kristensen, N. H. Rees, P. Schwerdtfeger, J. A. Harrison, A. J. Nielson, "New Complexity for Aromatic Ring Agostic Interactions", Chem. Commun. 53, 4187-4190 (2017).

313. A. J. Nielson, J. Harrison, A. Sajjad, P. Schwerdtfeger, "Electronic and Steric Manipulation of the Preagostic Interaction in iso-Quinoline Complexes of Rh(I)", Europ. J. Inorg. Chem. 2255-2264 (2017).
(selected VIP paper)

314. R. Sure, A. Hansen, P. Schwerdtfeger, S. Grimme, "Comprehensive Theoretical Study of all 1812 C60 Isomers", Phys. Chem. Chem. Phys. 19, 14296-14305 (2017).

315. P. Schwerdtfeger, K. G. Steenbergen, E. Pahl, "Relativistic Coupled Cluster and Density Functional Studies of Argon at High Pressure", Phys. Rev. B 95, 214116-1-10 (2017).

316. M. Sajjad, J. Harrison, A. Nielson, P. Schwerdtfeger, "Chasing the agostic interaction in ligand assisted cyclometallation reactions of palladium (II)", Organomet. 36, 4231-4237 (2017).

317. M. Sajjad, J. Harrison, A. Nielson, P. Schwerdtfeger, "Interplay of Steric and Electronic Effects on the Bonding Components in Aromatic Ring Agostic Interactions", Dalton Trans. 46, 16126-16138 (2017).

318. P. Jerabek, B. von der Esch, H. Schmidbaur, P. Schwerdtfeger, "Influence of Relativistic Effects on Bonding Modes in M(II) Dinuclear Complexes (M = Au, Ag, Cu)", Inorg. Chem. 56, 14624-14631 (2017).

319. A. J. Nielson, J. Harrison, A. Sajjad, P. Schwerdtfeger, "Weak M...H-C interactions in Neutral Complexes, Anions and Cations of Palladium(II) and Rhodium (I) containing the iso-Quinoline ligand - Anagostic or Preagostic?", Europ. J. Inorg. Chem. 5481-5496 (2017).

320. K. G. Steenbergen, J.-M. Mewes, L. F. Pasteka, H. W. Gäggeler, G. Kresse, E. Pahl, P. Schwerdtfeger, "The Cohesive Energy of Superheavy Element Copernicium from Accurate Relativistic Coupled-Cluster Theory", Phys. Chem. Chem. Phys. 19, 32286-32295 (2017). (selected hot article)

321. P. Jerabek, O. Smits, E. Pahl, P. Schwerdtfeger, "A Relativistic Coupled Cluster Interaction Potential and Rovibrational Constants for the Xenon Dimer", Mol. Phys. 116, 1-8 (2018). (cover page awarded)

322. P. Jerabek, B. Schuetrumpf, P. Schwerdtfeger, W. Nazarewicz, "Electron and Nucleon Localization Functions in Superheavy Elements", Phys. Rev. Lett. 120, 053001-1-5 (2018). (Editor's choice, highlighted in APS Physics and cover page).

323. A. Shayeghi, L. F. Pasteka, D. A. Götz, P. Schwerdtfeger, Rolf Schäfer, "Spin-orbit effects in excited states of mixed gold-silver trimers", Phys. Chem. Chem. Phys. 20, 9108-9114 (2018).

324. P. Jerabek, L. Vondung, P. Schwerdtfeger, "Tipping the Balance between Ligand and Metal Protonation due to Relativistic Effects: Unusual high Proton Affinity in Gold(I) Pincer Complexes", Chem. Eur. J. 24, 6047-6051 (2018).

325. L. Trombach, R. S. Hoy, D.J. Wales, P. Schwerdtfeger, "From Sticky-Hard-Sphere to Lennard-Jones-Type Clusters", Phys. Rev. E 97, 043309-1-10 (2018).

326. B. D. Ostojic P. Schwerdtfeger, D. S. Dordevic, "Modeling the Hydrogen Sulfide Binding to Heme", J. Inorg. Biochem. 184, 108-114 (2018).

327. A. Sajjad, P. Schwerdtfeger, J. Harrison, A. Nielson, "Electronic Manipulation of the Agostic and Syndetic components in 1-Tetralone oxime and Imine complexes of Palladium (II)", Polyhedron 151, 66-73 (2018).

328. O. Smits, P. Jerabek, E. Pahl, P. Schwerdtfeger, "A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab-Initio Monte-Carlo Simulations of the Melting of Radon", Angew. Chem. Int. Ed. 57, 9961-9964 (2018); Angew. Chem. 130, 10109-10133 (2018).

329. P. Jerabek, P. Schwerdtfeger, J. K. Nagle, "The Static Dipole Polarizability of Palladium from Relativistic Coupled Cluster Theory", Phys. Rev. A 98, 012508-1-5 (2018).

330. V. M. Luong, M. J. F. Empizo, J. L. F. Gabayno, Y. Minami, K. Yamanoi, T. Shimizu, N. Sarukura, M. H. Pham, H. D. Nguyen, K. G. Steenbergen, P. Schwerdtfeger, M. Cadatal-Raduban, "Direct band gap tunability of the LiYF4 crystal through high-pressure applications", Comput. Mat. Sci. 153, 431-437 (2018).

331. J.-M. Mewes, P. Jerabek, D. S. Bohle, P. Schwerdtfeger, "On the Light-Driven Isomerization of Aqueous Nitrate: A Theoretical Perspective", ChemPhotoChem 2, 725-733 (2018). (cover page awarded)

332. Y. Hao, M. Ilias, E. Eliav, P. Schwerdtfeger, V. V. Flambaum, A. Borschevsky, "The nuclear anapole moment interaction in BaF from relativistic coupled-cluster theory", Phys. Rev. A 98, 032510-1-8 (2018).

333. L. Trombach, P. Schwerdtfeger, "The Gregory-Newton Problem for Kissing Sticky Spheres", Phys. Rev. E 98, 033311-1-7 (2018).

334. L. Wirz, P. Schwerdtfeger, J. Avery, "Naming Polyhedra by General Face-Spirals: Theory and Applications to Fullerenes and other Polyhedral Molecules", Full. Nanotub. Carb. Nanostruct. 26, xxx-xxx (2018). (dedicated to Sir Harry Kroto in memoriam).

335. P. Jerabek, P. Schwerdtfeger, G. Frenking, "Dative and Electron-Sharing Bonding in Transition Metal Compounds", J. Comput. Chem., in press. (dedicated to Keiji Morokuma in memoriam)

336. P. Schwerdtfeger, J. K. Nagle, " 2018 Table of Static Dipole Polarizabilities of the Neutral Elements in the Periodic Table", Mol. Phys., in press. (dedicated to Dieter Cremer in memoriam)

337. A. Nielson, J. Harrison, P. Schwertdfeger, A. Sajjad, "NBO Orbital Interaction Analysis for the Concerted Metalla-tion Deprotonation Mechanism Involved in the Cyclopallada-tion Reaction of N,N-Dimethylbenzylamine with Palladium Acetate", Organomet., in press.

338. S. A. Giuliani, Z. Matheson, W. Nazarewicz, E. Olsen, P.-G. Reinhard, J. Sadhukhan, B. Schuetrumpf, N. Schunck, P. Schwerdtfeger, "Oganesson and beyond", Rev. Mod. Phys., in press.

339. L. F. Pasteka, Y. Hao, A. Borschevsky, V. V. Flambaum, P. Schwerdtfeger, "Material Size Dependence on Fundamental Constants", submitted.

Maintained by Peter Schwerdtfeger | Last updated: February, 2018 | Copyright 2014 | Massey University