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 2010 - 2014

215. B. Assadollahzadeh, S. Schäfer, P. Schwerdtfeger, "A Systematic Search for the Global Minimum Structures of Tin Clusters Snn (n ≤ 20) and Corresponding Electronic Properties", J. Comput. Chem. 31, 929-937 (2010).

216. Z. Varga, B. Vest, P. Schwerdtfeger, M. Hargittai, "Molecular geometry of vanadium dichloride and vanadium trichloride: A gas-phase electron diffraction and computational study", Inorg. Chem. 49, 2816-2821 (2010).

217. E. Pahl, D. Figgen, C. Thierfelder, K. A. Peterson, F. Calvo, P. Schwerdtfeger, "A highly accurate potential energy curve for the mercury dimer", J. Chem. Phys. 132, 114301-1-6 (2010).

218. C. Thierfelder G. Rauhut, P. Schwerdtfeger, "A Relativistic Coupled Cluster Study of the Parity Violation Energy Shift of CHFClBr", Phys. Rev. A 81, 032513-1-5 (2010).

219. B. Vest, A. Hermann, P. Schwerdtfeger, "The Nucleation of (Anti)ferromagnetically Coupled Chromium Dihalides - From Small Clusters to the Solid State", Inorg. Chem. 49, 3169-3182 (2010).

220. D. Figgen, A. Koers, P. Schwerdtfeger, "NWHClI - A small and compact chiral molecule with large parity violation effects in the vibrational spectrum.", Angew. Chem. Int. Ed. 49, 2941-2943 (2010); Angew. Chem. 122, 3003-3005 (2010).

221. M. Lein, M. Rudolph, S. K. Hashmi, P. Schwerdtfeger, "Homogeneous Gold Catalysis through Relativistic Effects: Addition of Water to Propyne", Organomet. 29, 2206-2210 (2010).

222. R. Tonner, M. Lein, R. Wesendrup, P. Schwerdtfeger, "A Systematic Density Functional and Wavefunction Based Study on Dicarboxyl Dianions -O2C-R-CO2- with R= C2, C2X2, C2X4, and C6X4 (X=H, F)", Theoret. Chem. Acc. 126, 129-138 (2010). (invited article for the Daudey memorial issue)

223. P. Schwerdtfeger, "The Search for Parity Violation in Chiral Molecules", in Computational Spectroscopy, ed. J. Grunenberg, Wiley-VCH, Weinheim (2010); p.201-221.

224. D. Figgen, T. Saue, P. Schwerdtfeger, "Relativistic Four- and Two-Component Calculations of Parity Violation Effects in Chiral Tungsten Molecules of the Form NWXYZ (X, Y, Z = H, F, Cl, Br or I)", J. Chem. Phys. 132, 234310-1-9 (2010).

225. F. De Montigny, R. Bast, A. S. Pereira Gomes, G. Pilet, N. Vanthuyne, C. Roussel, L. Guy, P. Schwerdtfeger, T. Saue, J. Crassous, "Chiral Oxorhenium(V) Complexes for the Experimental Observation of Molecular Parity-Violation: Synthesis, Resolution, and Two- and Four-component Relativistic Calculations", Phys. Chem. Chem. Phys. 12, 8792-8803 (2010).

226. K. Beloy, A. Borschevsky, P. Schwerdtfeger, V. V. Flambaum, "Enhanced Sensitivity to the Time Variation of the Fine-Structure Constant and mp/me in Diatomic Molecules: A Closer Examination of Silicon Monobromide", Phys. Rev. A 82, 022106-1-7 (2010).

227. B. Ostojic, P. Jensen, P. Schwerdtfeger, B. Assadollahzadeh, P. R. Bunker, "The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its X1Σg+ and ã3Σu+ electronic states", J. Molec. Spectr. 263, 21-26 (2010).

228. E. Pahl, P. Schwerdtfeger, "Mercury - From Clusters to the Solid", in Handbook of Nano-Physics, ed. K. Sattler, Vol. 2, Chapter 3, Clusters and Fullerenes, Taylor & Francis, London (2010); pgs. 1-13.

229. B. Darquié, C. Stoeffler, S. Zrig, J. Crassous, P. Soulard, P. Asselin, T. R. Huet, L. Guy, R. Bast, T. Saue, P. Schwerdtfeger, A. Shelkovnikov, C. Daussy, A. Amy-Klein, C. Chardonnet, "Progresses toward a first observation of parity violation in chiral molecules by high-resolution laser spectroscopy", Chirality 22, 870-884 (2010). (review article for Collet memorial issue)

230. A. Hermann, H. Gäggeler, P. Schwerdtfeger, "Spin-orbit effects in structural and electronic properties for the solid-state of the group 14 elements from carbon to superheavy element 114", Phys. Rev. B 82, 155116-1-8 (2010).

231. P. Schwerdtfeger, B. Assadollahzadeh, A. Hermann, "The convergence of the Møller-Plesset series for the fcc lattices of neon and argon", Phys. Rev. B 82, 205111-1-11 (2010).

232. C. Thierfelder, P. Schwerdtfeger, "Quantum electrodynamic corrections for the valence shell in heavy many-electron atoms", Phys. Rev. A 82, 062503-1-10 (2010).

233. R. Tonner, V. A. Soloshonok, P. Schwerdtfeger, "Theoretical investigations into the enantiomeric and racemic forms of α-(trifluoromethyl)lactic acid", Phys. Chem. Chem. Phys. 13, 811-817 (2011). (invited article special issue on biomolecular homochirality)

234. R. Bast, A. Koers, A. S. P. Gomes, M. Ilias, L. Visscher, P. Schwerdtfeger, T. Saue, "Analysis of parity-violation in chiral molecules", Phys. Chem. Chem. Phys. 13, 864-876 (2011).

235. R. Tonner, V. A. Soloshonok, P. Schwerdtfeger, "Reply to Comment on Theoretical investigations into the enantiomeric and racemic forms of α-(trifluoromethyl)lactic acid, by M. A. Suhm and M. Albrecht, Phys. Chem. Chem. Phys. 2011, 13, 4159-4160.", Phys. Chem. Chem. Phys. 13, 4161-4162 (2011).

236. P. Schwerdtfeger, "Von der absoluten zur relativen Zeit - Die Zeit im Wandel der Zeit", in Phänomen Zeit - Dimensionen und Strukturen in Kultur und Wissenschaft, ed. Dietmar Goltschnigg, Stauffenberg Verlag, Tübingen (2011); pp.41-45.

237. B. Ostojic, P. R. Bunker, P. Schwerdtfeger, B. Assadollahzadeh, P. Jensen, "The predicted infrared spectrum of the hypermetallic molecule MgOMg in its X1Σg+ and ã3Σu+ electronic states" Phys. Chem. Chem. Phys. 13, 7546-7553 (2011).

238. A. Hermann, P. Schwerdtfeger, "Blueshifting the Onset of Optical UV Absorption for Water under Pressure", Phys. Rev. Lett. 106, 187403-1-4 (2011).

239. E. Pahl, D. Figgen, A. Borschevsky, K. A. Peterson, P. Schwerdtfeger, "Accurate potential energy curves for the group IIB dimers Zn2, Cd2, and Hg2", Theoret. Chem. Acc. 129, 651-656 (2011). (invited article for the Pyykkö Festschrift)

240. P. Schwerdtfeger, "In the Year of Chemistry: From Mendeleev to Albert Einstein - The Periodic Table of the Elements and Beyond", ChemNZ, April issue, 91-95 (2011). (invited article for the Year of Chemistry)

241. A. Borschevsky, K. Beloy, V. V. Flambaum, P. Schwerdtfeger, "Sensitivity to α-variation in ultracold atomic-scattering experiments", Phys. Rev. A 83, 052706-1-5 (2011).

242. P. Schwerdtfeger, B. Assadollahzadeh, J. R. Cheeseman, U. Rohrmann, R. Schäfer, "The accuracy of the pseudopotential approximation for magnetizabilities and electric multipole moments", J. Chem. Phys. 134, 204102-1-11 (2011).

243. K. Beloy, M. G. Kozlov, A. Borschevsky, A. Hauser, V. V. Flambaum, P. Schwerdtfeger, "Rotational Spectrum of molecular ion NH+ as a probe for α - and me/mp-variation", Phys. Rev. A 83, 062514-1-7 (2011).

244. R. Tonner, G. Frenking, M. Lein, P. Schwerdtfeger, "Packed to the Rafters - Filling up C60 with Rare Gas Atoms", Chem. Phys. Chem. 12, 2081-2084 (2011).

245. J. Wiebke, P. Schwerdtfeger, G. E. Moyanoa, E. Pahl, "An Atomistic Fourth-Order Virial Equation of State for Argon from First Principles Calculations", Chem. Phys. Lett. 514, 164-167 (2011).

246. K. Beloy, A. Borschevsky, V. V. Flambaum, P. Schwerdtfeger, "Effect of α -variation on a prospective experiment to detect variation of me/mp in diatomic molecules", Phys. Rev. A 84, 042117-1-5 (2011).

247. S. Biering, P. Schwerdtfeger, "High-pressure transitions in bulk mercury: A density functional study", Theoret. Chem. Acc. 130, 455-462 (2011) (invited article for the Nagase Festschrift).

248. P. Schwerdtfeger, "The Pseudopotential Approximation in Electronic Structure Theory", Chem. Phys. Chem. 12, 3143-3155 (2011) (invited article for special issue on computational chemistry).

249. K. Beloy, A. W. Hauser, A. Borschevsky, V. V. Flambaum, P. Schwerdtfeger, "Effect of α -variation on the vibrational spectrum of Sr2", Phys. Rev. A 84, 062114-1-4 (2011).

250. X.-J. Liu, I. Hamilton, R. P. Krawczyk, P. Schwerdtfeger, "Free Helical Gold Nanowires: A Relativistic Density Functional Study", J. Comput. Chem. 33, 311-318 (2012).

251. S. Biering, P. Schwerdtfeger, "A comparative density functional study of the low pressure phases of solid ZnX, CdX and HgX. Trends and relativistic effects.", J. Chem. Phys. 136, 062114-1-4 (2012).

252. A. Hauser, P. Schwerdtfeger, "Nanoporous graphene membranes for efficient 3He/4He separation", J. Phys. Chem. Lett. 3, 311-318 (2012).

253. F. Calvo, E. Pahl, P. Schwerdtfeger, F. Spiegelman, "Diatomics-in-molecules modeling of many-body effects on the structure and thermodynamics of mercury clusters", J. Chem. Theory Comput. 8, 639-648 (2012).

254. A. Borschevsky, M. Ilias, V. A. Dzuba, K. Beloy, V. V. Flambaum, P. Schwerdtfeger, "Relativistic ab initio calculations of the P-odd interaction constant WA in diatomic molecules", Phys. Rev. A 85, 052509-1-7 (2012).

255. A. W. Hauser, J. Schrier, P. Schwerdtfeger, "Helium tunneling through nitrogen-functionalized graphene pores", J. Phys. Chem. C 116, 10819-10827 (2012).

256. R. Tonner, P. Schwerdtfeger, A. L. May, J. D. Steill, S. R. Campagna, R. N. Compton, "An experimental and theoretical study of stabilization of the tartaric acid dianion through hydrogen bonding and the decomposition path toward auto-ionization", J. Phys. Chem. A 116, 4789-4800 (2012).

257. T. Hangele, M. Dolg, M. Hanrath, X. Cao, P. Schwerdtfeger, "Accurate Relativistic Energy-Consistent Pseudopotentials for the Superheavy Elements 111 to 118 Including Quantum Electrodynamic Effects", J. Chem. Phys. 136, 214105-1-11 (2012).

258. P. Schwerdtfeger, C. van Wüllen, J. R. Cheeseman, "Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials", J. Chem. Phys. 137, 014107-1-8 (2012).

259. J. Wiebke, E. Pahl, P. Schwerdtfeger, "Up To Fourth Virial Coefficients From Simple And Efficient Internal-Coordinate Sampling: Application To Neon", J. Chem. Phys. 137, 014509-1-7 (2012).

260. S. Biering, P. Schwerdtfeger, "A comparative density functional study of the high-pressure phases of solid ZnX, CdX and HgX (X=O, S, Se and Te): Trends and relativistic effects", J. Chem. Phys. 137, 034705-1-17 (2012).

261. B. Ostojic, P. R. Bunker, P. Schwerdtfeger, A. Gertych, P. Jensen, "The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states X1Σg+ and ã3Σu+ ", J. Mol. Struct. 1023, 101-107 (2012). (invited paper for the Jaan Laane issue on the occasion of his 70th birthday)

262. J. Wiebke, P. Schwerdtfeger, E. Pahl, "Sensitivity of the Thermal and Acoustic Virial Coefficients of Argon to the Argon Interaction Potential", J. Chem. Phys. 137, 064702-1-8 (2012).

263. A. Hauser, P. Schwerdtfeger, "Methane-selective nanoporous graphene membranes for gas purification", Phys. Chem. Chem. Phys. 14, 13292-13298 (2012).

264. P. Schwerdtfeger, "Von den alten zu den neuen Ängsten", in Angst, ed. Dietmar Goltschnigg, Stauffenberg Verlag, Tübingen, (2012); ISBN: 9783860570258.

265. A. Borschevsky, M. Ilias, V. A. Dzuba, K. Beloy, V. V. Flambaum, P. Schwerdtfeger, "Nuclear-spin dependent parity violation in diatomic molecular ions", Phys. Rev. A 86, 050501-1-4(R) (2012).

266. P. Schwerdtfeger, "Detecting Small Effects in Molecules by High-Resolution Spectroscopy: From Nuclear Hexadecapole Coupling to Parity Violation and the Change of Fundamental Constants in Space-Time", AIP Conf. Proc. 1504, 315-319 (2012).

267. J. Wiebke, F. Senn, E. Pahl, P. Schwerdtfeger, "Ab Initio Joule - Thomson Inversion Data for Argon", J. Chem. Phys. 138, 071105-1-3(C) (2013).

268. T. Hangele, M. Dolg, P. Schwerdtfeger, "Relativistic Energy-Consistent Pseudopotentials for Superheavy Elements 119 and 120 Including Quantum Electrodynamic Effects", J. Chem. Phys. 138, 174113-1-8 (2013).

269. P. Schwerdtfeger, L. Wirz, J. Avery, "Program Fullerene - A Software Package for Constructing and Analyzing Structures of Regular Fullerenes", J. Comput. Chem. 34, 1508-1526 (2013).

270. P. Schwerdtfeger, "One flerovium atom at a time", Nature Chem. 5, 636 (2013).

271. F. Calvo, E. Pahl, M. Wormit, P. Schwerdtfeger, "Evidence for low temperature melting of mercury due to relativity", Angew. Chem. Int. Ed. 52, 7583-7585 (2013); Angew. Chem. 125, 7731-7734 (2013). (dedicated to Prof. Friedrich Hensel on the occasion of his 80th birthday)

272. D. A. Götz, R. Schäfer, P. Schwerdtfeger, "The performance of density functional and wavefunction based methods for the 2D and 3D structures of Au10", J. Comput. Chem. 34, 1975-1981 (2013).

273. A. Borschevsky, M. Ilias, V. A. Dzuba, V. V. Flambaum, P. Schwerdtfeger, "Relativistic study of the nuclear-anapole-moment effects in diatomic molecules", Phys. Rev. A 88, 022125-1-6 (2013).

274. S. Riedel, P. Schwerdtfeger, "Cesium Chemistry - Beyond State 1", Nature Chem. 5, 815-816 (2013).

275. B. Ostojic, P. Jensen, P. Schwerdtfeger, P. R. Bunker, "The predicted spectrum and singlet-triplet interaction of the hypermetallic molecule SrOSr", J. Phys. Chem. A 117, 9370-9379 (2013).

276. S. Gohr, S. Grimme, T. Söhnel, B. Paulus, P. Schwerdtfeger, "Pressure dependent stability and structure of carbon dioxide - a density functional study including long-range corrections", J. Chem. Phys. 139, 174501-1-8 (2013). (dedicated to Prof. Helmut Schwarz on the occasion of his 70th birthday)

277. J. Wiebke, P. Schwerdtfeger, E. Pahl, "Melting at High Pressure: Can First-Principles Computational Chemistry Challenge Diamond-Anvil Cell Experiments?", Angew. Chem. Int. Ed. 52, 13202-13205 (2013); Angew. Chem. 152, 13442-13446 (2013).

278. O. Ori, M. V. Putz, I. Gutman, P. Schwerdtfeger, "Generalized Stone-Wales Transformations for Fullerene Graphs Derived from Berge's Switching Theorem", Math. Chem. Monographs 16, 259-272 (2014).

279. S. Nahrwold, R. Berger, P. Schwerdtfeger, "Parity violation in nuclear magnetic resonance frequencies of chiral tetrahedral tungsten complexes NWXYZ (X, Y, Z = H, F, Cl, Br or I)", J. Chem. Phys. 140, 024305-1-7 (2014).

280. L. Wirz, R. Tonner, J. Avery, P. Schwerdtfeger, "Structure and Properties of the Non-Spiral Fullerenes T-C380, D3-C384, D3-C440 and D3-C672 and their Halma and Leapfrog Transforms", J. Chem. Inf. Mod. 54, 121-130 (2014).

281. F. Senn, J. Wiebke, O. Schumann, S. Gohr, P. Schwerdtfeger, E. Pahl, "Melting of "non-magic" argon clusters and extrapolation to the bulk limit", J. Chem. Phys. 140, 044325-1-5 (2014).

282. S. Harder, D. Naglav, P. Schwerdtfeger, I. Nowik, R. H. Herber, "Metal Atom Dynamics in Superbulky Metallocenes: A Comparison of (CpBIG)2Sn and (CpBIG)2Eu", Inorg. Chem. 53, 2188-2194 (2014).

283. J. Wiebke, M. Wormit, R. Hellmann, E. Pahl, P. Schwerdtfeger, "Can an Ab-Initio Three-Body Virial Equation Describe the Mercury Gas Phase?", J. Phys. Chem. B 118, 3392-3400 (2014).

284. D. A. Götz, A, Shayeghi, R. L. Johnston, P. Schwerdtfeger, R. Schäfer, "Structures and dielectric properties of neutral lead clusters", J. Chem. Phys. 140, 164313-1-6 (2014).

285. P. Schwerdtfeger, "Relativity and Chemical Bonding", in The Chemical Bond: Fundamental Aspects of Chemical Bonding (eds. G. Frenking and S. Shaik, Wiley-VCH, Weinheim, 2014); pgs. 383-404. ISBN 978-3-527-33314-1

286. B. Ostojic, P. Jensen, P. Schwerdtfeger, P. R. Bunker, "Singlet-triplet interaction in Group 2 M2O hypermetallic oxides", J. Mol. Spectr., 301, 20-24 (2014).

287. M. Wormit, M. Olejniczak, A.-L. Deppenmeier, A. Borschevsky, T. Saue, P. Schwerdtfeger, "Strong Enhancement of Parity Violation Effects in Chiral Uranium Compounds", Phys. Chem. Chem. Phys. 16, 17043-17051 (2014).

288. A. W. Hauser, N. Mardirossian, J. A. Panetier, M. Head-Gordon, A. T. Bell, P. Schwerdtfeger, "Functionalized graphene as a gatekeeper for chiral molecules: A new concept for chiral separation", Angew. Chem. Int. Ed. 53, 9957-9960 (2014); Angew. Chem. 126, 10117-10120 (2014).

289. U. Rohrmann, P. Schwerdtfeger, R. Schäfer, "Atomic domain magnetic nanoalloys - interplay between molecular structure and temperature dependent magnetic and dielectric properties in manganese doped tin clusters", Phys. Chem. Chem. Phys. 16, 23952-23966 (2014).

290. A. Hermann, P. Schwerdtfeger, "Xenon sub-oxides stable under pressure", J. Phys. Chem. Lett. 5, 4336-4342 (2014).

Maintained by Peter Schwerdtfeger | Last updated: January, 2015 | Copyright 2014 | Massey University