Pekka Pyykkö - Publications

University of Turku, Åbo, Finland 
 University of Helsinki, Helsingfors, Finland 

81 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
2020 Schwerdtfeger P, Smits OR, Pyykkö P. The periodic table and the physics that drives it. Nature Reviews. Chemistry. 4: 359-380. PMID 37127952 DOI: 10.1038/s41570-020-0195-y  0.336
2020 Schwerdtfeger P, Smits OR, Pyykkö P. The periodic table and the physics that drives it. Nature Reviews. Chemistry. 4: 359-380. PMID 37127952 DOI: 10.1038/s41570-020-0195-y  0.336
2012 Dognon JP, Clavaguéra C, Pyykkö P. A new, centered 32-electron system: The predicted [U@Si 20] 6--like isoelectronic series Chemical Science. 3: 2843-2848. DOI: 10.1039/C2Sc20448G  0.316
2010 Wang C, Straka M, Pyykkö P. Formulations of the closed-shell interactions in endohedral systems Physical Chemistry Chemical Physics. 12: 6187-6203. PMID 20464010 DOI: 10.1039/B922808J  0.56
2010 Roos BO, Pyykkö P. Bonding trends in molecular compounds of lanthanides: the double-bonded carbene cations LnCH(2) (+) (Ln=Sc, Y, La-Lu). Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 270-5. PMID 19937867 DOI: 10.1002/Chem.200902310  0.4
2010 Dognon JP, Clavaguéra C, Pyykkö P. Chemical properties of the predicted 32-electron systems Pu@Sn12 and Pu@Pb12 Comptes Rendus Chimie. 13: 884-888. DOI: 10.1016/J.Crci.2010.05.012  0.318
2009 Dognon JP, Clavaguéra C, Pyykkö P. A predicted organometallic series following a 32-electron principle: An@C28 (An = Th, Pa+, U2+, Pu4+). Journal of the American Chemical Society. 131: 238-43. PMID 19055371 DOI: 10.1021/Ja806811P  0.366
2008 Zaleski-Ejgierd P, Patzschke M, Pyykkö P. Structure and bonding of the MCN molecules, M=Cu,Ag,Au,Rg. The Journal of Chemical Physics. 128: 224303. PMID 18554009 DOI: 10.1063/1.2937148  0.694
2008 Riedel S, Kaupp M, Pyykkö P. Quantum chemical study of trivalent group 12 fluorides. Inorganic Chemistry. 47: 3379-83. PMID 18333611 DOI: 10.1021/Ic702384Y  0.466
2008 Riedel S, Straka M, Pyykkö P. Theoretical mapping of new L-(N+)-L family of species with donor-acceptor bonding between N+ and ligand L Journal of Molecular Structure-Theochem. 860: 128-136. DOI: 10.1016/J.Theochem.2008.03.029  0.627
2008 Macedo LGMd, Pyykkö P. Bonding trends in MCH2 systems: Simple orbital interpretation and evidence for double bonds Chemical Physics Letters. 462: 138-143. DOI: 10.1016/J.Cplett.2008.07.057  0.377
2007 Pyykkö P, Hakala MO, Zaleski-Ejgierd P. Gold as intermolecular glue: a theoretical study of nanostrips based on quinoline-type monomers. Physical Chemistry Chemical Physics. 9: 3025-3030. PMID 17551627 DOI: 10.1039/B703970K  0.376
2007 Pyykkö P, Wang C, Straka M, Vaara J. A London-type formula for the dispersion interactions of endohedral A@B systems. Physical Chemistry Chemical Physics. 9: 2954-2958. PMID 17551618 DOI: 10.1039/B704695B  0.663
2007 Rehaman A, Gagliardi L, Pyykkö P. Pocket and antipocket conformations for the CH4@C84 endohedral fullerene International Journal of Quantum Chemistry. 107: 1162-1169. DOI: 10.1002/Qua.21230  0.307
2006 Pyykkö P. Understanding the eighteen-electron rule Journal of Organometallic Chemistry. 691: 4336-4340. DOI: 10.1016/J.Jorganchem.2006.01.064  0.314
2006 Hrobárik P, Straka M, Pyykkö P. Computational study of bonding trends in the metalloactinyl series EThM and MThM' (E = N - , O, F + ; M, M' = Ir - , Pt, Au + ) Chemical Physics Letters. 431: 6-12. DOI: 10.1016/J.Cplett.2006.08.144  0.652
2006 Pyykkö P. Valency and Bonding. A Natural Bond Orbital Donor–Acceptor Perspective. By F. Weinhold and C. Landis. Angewandte Chemie. 45: 28-29. DOI: 10.1002/Anie.200585341  0.348
2006 Pyykkö P. Valency and Bonding. A Natural Bond Orbital Donor‐Acceptor Perspective. Von Frank Weinhold und Clark Landis. Angewandte Chemie. 118: 28-29. DOI: 10.1002/Ange.200585341  0.364
2005 Straka M, Pyykkö P. Linear HThThH: a candidate for a Th-Th triple bond. Journal of the American Chemical Society. 127: 13090-13091. PMID 16173705 DOI: 10.1021/Ja052723U  0.565
2005 Gagliardi L, Pyykkö P, Roos BO. A very short uranium-uranium bond: the predicted metastable U(2)2+. Physical Chemistry Chemical Physics : Pccp. 7: 2415-7. PMID 15962023 DOI: 10.1039/B505593H  0.356
2005 Pyykkö P, Riedel S, Patzschke M. Triple-bond covalent radii. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 3511-20. PMID 15832398 DOI: 10.1002/chem.200401299  0.679
2005 Bieroń J, Pyykkö P, Jönsson P. Nuclear quadrupole moment ofHg201 Physical Review A. 71. DOI: 10.1103/Physreva.71.012502  0.321
2005 Riedel S, Pyykkö P, Mata RA, Werner HJ. Comparative calculations for the A-frame molecules [S(MPH3) 2] (M = Cu, Ag, Au) at levels up to CCSD(T) Chemical Physics Letters. 405: 148-152. DOI: 10.1016/J.Cplett.2005.02.013  0.345
2004 Patzschke M, Pyykkö P. Darmstadtium carbonyl and carbide resemble platinum carbonyl and carbide. Chemical Communications (Cambridge, England). 1982-3. PMID 15340632 DOI: 10.1039/b405038j  0.659
2004 Manninen P, Vaara J, Pyykkö P. Magnetic-field-induced quadrupole coupling in the nuclear magnetic resonance of noble-gas atoms and molecules Physical Review A. 70. DOI: 10.1103/PHYSREVA.70.043401  0.492
2004 Gagliardi L, Pyykkö P. Study of the MAu6 (M = Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold Physical Chemistry Chemical Physics. 6: 2904-2906. DOI: 10.1039/B404255G  0.335
2004 Gagliardi L, Pyykkö P. How many hydrogen atoms can be bound to a metal? Predicted MH12 species Journal of the American Chemical Society. 126: 15014-15015. DOI: 10.1021/Ja045991L  0.352
2003 Straka M, Pyykkö P. One Metal and Forty Nitrogens. Ab Initio Predictions for Possible New High-Energy Pentazolides Inorganic Chemistry. 42: 8241-8249. PMID 14658874 DOI: 10.1021/Ic034702B  0.565
2003 Pyykkö P, Patzschke M. On the nature of the short Pt–Tl bonds in model compounds [H5Pt–TlHn]n− Faraday Discussions. 124: 41-51. PMID 14527208 DOI: 10.1039/B211364C  0.719
2003 Koshelev KV, Labzowsky LN, Plunien G, Soff G, Pyykkö P. Hyperfine structure of the 2 p 3 / 2 state of Li-like, B-like, and N-like 83 209 Bi ions Physical Review A. 68: 52504. DOI: 10.1103/Physreva.68.052504  0.319
2003 Pyykkö P, Zhao L. Search for effective local model potentials for simulation of quantum electrodynamic effects in relativistic calculations Journal of Physics B. 36: 1469-1478. DOI: 10.1088/0953-4075/36/8/302  0.321
2003 Vaara J, Pyykkö P. Relativistic, nearly basis-set-limit nuclear magnetic shielding constants of the rare gases He-Rn: A way to absolute nuclear magnetic resonance shielding scales Journal of Chemical Physics. 118: 2973-2976. DOI: 10.1063/1.1545718  0.571
2003 Gagliardi L, Pyykkö P. Predicted group 4 tetra-azides M(N3)4 (M = Ti-Hf, Th): The first examples of linear M-NNN coordination Inorganic Chemistry. 42: 3074-3078. DOI: 10.1021/Ic034122E  0.302
2003 Pyykkö P, Patzschke M, Suurpere J. Calculated structures of [AuCAu]2+ and related systems Chemical Physics Letters. 381: 45-52. DOI: 10.1016/J.Cplett.2003.09.045  0.378
2003 Gagliardi L, Pyykkö P. Cesium and barium as honorary d elements: CsN7Ba as an example Theoretical Chemistry Accounts. 110: 205-210. DOI: 10.1007/S00214-003-0485-8  0.383
2003 Straka M, Patzschke M, Pyykkö P. Why are hexavalent uranium cyanides rare while U–F and U–O bonds are common and short? Theoretical Chemistry Accounts. 109: 332-340. DOI: 10.1007/S00214-003-0441-7  0.652
2002 Pyykkö P. Relativity, gold, closed-shell interactions, and CsAu.NH3. Angewandte Chemie. 41: 3573-3578. PMID 12370896 DOI: 10.1002/1521-3773(20021004)41:19<3573::Aid-Anie3573>3.0.Co;2-R  0.336
2002 Pyykkö P, Straka M, Patzschke M. HgH4 and HgH6: further candidates for high-valent mercury compounds Chemical Communications. 1728-9. PMID 12196970 DOI: 10.1039/B203585E  0.755
2002 Gagliardi L, Pyykkö P. η5-N5--metal-η7- N73-: A new class of compounds Journal of Physical Chemistry A. 106: 4690-4694. DOI: 10.1021/Jp0155821  0.361
2001 Vaara J, Pyykkö P. Magnetic-field-induced quadrupole splitting in gaseous and liquid 131Xe NMR: quadratic and quartic field dependence. Physical Review Letters. 86: 3268-3271. PMID 11327947 DOI: 10.1103/Physrevlett.86.3268  0.511
2001 Straka M, Dyall KG, Pyykkö P. Ab initio study of bonding trends for f0 actinide oxyfluoride species Theoretical Chemistry Accounts. 106: 393-403. DOI: 10.1007/S002140100295  0.638
2000 Crespo O, Laguna A, Fernández EJ, López-de-Luzuriaga JM, Jones PG, Teichert M, Monge M, Pyykkö P, Runeberg N, Schütz M, Werner HJ. Experimental and theoretical studies of the d8-d10 interaction between Pd(II) and Au(I): bis(chloro[(phenylthiomethyl)diphenylphosphine]gold(I))- dichloropalladium(II) and related systems. Inorganic Chemistry. 39: 4786-92. PMID 11196955 DOI: 10.1021/Ic000420P  0.301
2000 Pyykkö P. Ab Initio Study of Bonding Trends among Cyanamidophosphates ([POn(NCN)4−n]3−) and Related Systems Chemistry: a European Journal. 6: 2145-2151. PMID 10926219 DOI: 10.1002/1521-3765(20000616)6:12<2145::Aid-Chem2145>3.0.Co;2-8  0.401
2000 Pyykkö P, Straka M. Ab initio studies of the dimers (HgH2)2 and (HgMe2)2. Metallophilic attraction and the van der Waals radii of mercury Physical Chemistry Chemical Physics. 2: 2489-2493. DOI: 10.1039/B001171L  0.601
2000 Pyykko P, Tamm T. Calculations for XeOn (n = 2−4): Could the Xenon Dioxide Molecule Exist?† Journal of Physical Chemistry A. 104: 3826-3828. DOI: 10.1021/Jp994038D  0.347
2000 Pyykkö P, Runeberg N, Straka M, Dyall KG. Could uranium(XII)hexoxide, UO6 (Oh) exist? Chemical Physics Letters. 328: 415-419. DOI: 10.1016/S0009-2614(00)00958-1  0.619
2000 Kellö V, Sadlej AJ, Pyykkö P. The nuclear quadrupole moment of 45Sc Chemical Physics Letters. 329: 112-118. DOI: 10.1016/S0009-2614(00)00946-5  0.325
2000 Barysz M, Pyykkö P. Au22+ has bound excited states Chemical Physics Letters. 325: 225-231. DOI: 10.1016/S0009-2614(00)00649-7  0.349
2000 Kellö V, Pyykkö P, Sadlej AJ, Schwerdtfeger P, Thyssen J. The nuclear quadrupole moment of from molecular data for ZrO and ZrS Chemical Physics Letters. 318: 222-231. DOI: 10.1016/S0009-2614(00)00031-2  0.503
1999 Pyykkö P, Straka M, Tamm T. Calculations on indium and thallium cyclopentadienyls. Metal metal interactions and possible new species Physical Chemistry Chemical Physics. 1: 3441-3444. DOI: 10.1039/A903008E  0.605
1999 Labzowsky L, Goidenko I, Pyykkö P. Estimates Of The Bound-State Qed Contributions To The G-Factor Of Valence Ns Electrons In Alkali Metal Atoms Physics Letters A. 258: 31-37. DOI: 10.1016/S0375-9601(99)00335-7  0.305
1998 Pyykkö P, Tamm T. Theory of the d10−d10 Closed-Shell Attraction. 4. X(AuL)nm+ Centered Systems Organometallics. 17: 4842-4852. DOI: 10.1021/Om980255+  0.358
1998 Barysz M, Pyykkö P. Strong chemical bonds to gold. High level correlated relativistic results for diatomic AuBe+, AuC+, AuMg+, and AuSi+ Chemical Physics Letters. 285: 398-403. DOI: 10.1016/S0009-2614(98)00025-6  0.415
1998 Kaupp M, Malkina OL, Malkin VG, Pyykkö P. How Do Spin–Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin–Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo Compounds Chemistry: a European Journal. 4: 118-126. DOI: 10.1002/(Sici)1521-3765(199801)4:1<118::Aid-Chem118>3.0.Co;2-6  0.463
1998 Runeberg N, Pyykkö P. Relativistic pseudopotential calculations on Xe2, RnXe, and Rn2: The van der Waals properties of radon † International Journal of Quantum Chemistry. 66: 131-140. DOI: 10.1002/(Sici)1097-461X(1998)66:2<131::Aid-Qua4>3.0.Co;2-W  0.366
1997 Pyykkö P, Schneider W, Bauer A, Bayler A, Schmidbaur H. An ab initio study of the aggregation of LAuX molecules and [LAuL]+[XAuX]-ions Chemical Communications. 1111-1112. DOI: 10.1039/A608428A  0.337
1997 Pyykkö P, Tamm T. Calculated Structures of MO22+, MN2, and MP2 (M = Mo, W) Journal of Physical Chemistry A. 101: 8107-8114. DOI: 10.1021/Jp971537A  0.419
1997 Halkier A, Christiansen O, Sundholm D, Pyykkö P. An improved value of the nuclear quadrupole moment of the 197 keV I = 52 excited state of 19F Chemical Physics Letters. 271: 273-279. DOI: 10.1016/S0009-2614(97)00454-5  0.319
1996 Dolg M, Pyykkö P, Runeberg N. Calculated Structure And Optical Properties Of Tl2Pt(Cn)4 Inorganic Chemistry. 35: 7450-7451. PMID 11666944 DOI: 10.1021/Ic951049M  0.317
1995 Pyykkö P, Angermaier K, Assmann B, Schmidbaur H. Calculated structures of SAu3+ and S(AuPH3)3+ Journal of the Chemical Society, Chemical Communications. 1889-1890. DOI: 10.1039/C39950001889  0.317
1995 Klinkhammer KW, Pyykko P. Ab Initio Interpretation of the Closed-Shell Intermolecular E.cntdot..cntdot..cntdot.E Attraction in Dipnicogen (H2E-EH2)2 and Dichalcogen (HE-EH)2 Hydride Model Dimers Inorganic Chemistry. 34: 4134-4138. DOI: 10.1021/Ic00120A018  0.632
1995 Runeberg N, Seth M, Pyykkö P. Calculated properties of XeH2 Chemical Physics Letters. 246: 239-244. DOI: 10.1016/0009-2614(95)01159-7  0.362
1994 Schwerdtfeger P, Li J, Pyykkö P. The polarisability of Hg and the ground-state interaction potential of Hg2 Theoretical Chemistry Accounts. 87: 313-320. DOI: 10.1007/Bf01113387  0.522
1993 Pyykkö P, Runeberg N. Calculated properties of the ‘empty’[AuPH3]2+4 and related systems: role of covalent and correlation contributions Journal of the Chemical Society, Chemical Communications. 1812-1813. DOI: 10.1039/C39930001812  0.396
1993 Li J, Pyykko P. Structure of tetrakis(phosphine)nitrido- or -phosphinidyne or arsinidyneultragold(1+): Td or C4v? Inorganic Chemistry. 32: 2630-2634. DOI: 10.1021/Ic00064A010  0.381
1992 Schwerdtfeger P, Laakkonen LJ, Pyykkö P. Trends in inversion barriers. I. Group‐15 hydrides Journal of Chemical Physics. 96: 6807-6819. DOI: 10.1063/1.462570  0.459
1991 Pyykkö P, Runeberg N. Calculated properties of OCNS– and related species Journal of the Chemical Society, Chemical Communications. 547-548. DOI: 10.1039/C39910000547  0.301
1991 Pyykkö P, Runeberg N. Ab initio studies of bonding trends: Part 9. The dicyanamide-carbon suboxide-dicyanoether-cyanogen azide isoelectronic series ABCDE1 Journal of Molecular Structure-Theochem. 234: 279-290. DOI: 10.1016/0166-1280(91)89018-V  0.321
1991 Pyykkö P, Zhao Y. Relativistic pseudopotential calculation of bonding trends in XAum+n clusters (X = B−N, Al−S; n = 4−6) Chemical Physics Letters. 177: 103-106. DOI: 10.1016/0009-2614(91)90183-A  0.372
1990 Pyykkö P, Zhao Y. Ab initio study of bonding trends 6. The X ≡ Y and X = Y = Z species containing phosphorus Molecular Physics. 70: 701-714. DOI: 10.1080/00268979000102671  0.324
1989 PyykkÖ P. Ab initio study of bonding trends among the 14-electron diatomic systems: from B2 4- to F2 4+ Molecular Physics. 67: 871-878. DOI: 10.1080/00268978900101501  0.382
1989 Pyykko P, Laakkonen LJ, Tatsumi K. REX calculations. 12. Iteration parameters for the 5f-element organometallics of thorium-neptunium. Geometries of thorium dioxide and uranyl ion revisited Inorganic Chemistry. 28: 1801-1805. DOI: 10.1021/Ic00309A009  0.3
1989 Hotokka M, Pyykkö P. An ab initio study of bonding trends in the series BO33−, CO32−, NO3− and O4(D3h) Chemical Physics Letters. 157: 415-418. DOI: 10.1016/0009-2614(89)87273-2  0.383
1989 Pyykkö P. Ab initio study of bonding trends among the 22-electron ABA systems: Evidence for OOO2+ Chemical Physics Letters. 156: 337-340. DOI: 10.1016/0009-2614(89)87104-0  0.408
1989 Pyykkö P. Ab initio study of bonding trends among the sulphur-containing 16-valence-electron ABC species: SBO−, SBS−, SNO+ and SXNen Chemical Physics Letters. 162: 349-354. DOI: 10.1016/0009-2614(89)87057-5  0.362
1988 Jokisaari J, Lazzeretti P, Pyykkö P. NMR chemical shifts of CX and XCY molecules (X, Y = O, S, Se, Te): A comparison of coupled Hartree-Fock, semi-empirical rex and experimental results Chemical Physics. 123: 339-350. DOI: 10.1016/0301-0104(88)87044-7  0.315
1987 Pyykkö P, Görling A, Rösch N. A transparent interpretation of the relativistic contribution to the N.M.R. ‘heavy atom chemical shift’ Molecular Physics. 61: 195-205. DOI: 10.1080/00268978700101071  0.335
1987 Pyykkö P, Diercksen GHF, Müller-Plathe ', Laaksonen L. Fully numerical hartree-fock calculations on the third-row diatomics AlF, SiO, PN, CS, BCl, SH- and P2 Chemical Physics Letters. 134: 575-578. DOI: 10.1016/0009-2614(87)87196-8  0.367
1987 Pyykkö P, Diercksen GHF, Müller-Plathe F, Laaksonen L. Fully numerical Hartree-Fock calculations on NaF, MgO, BeS, and ArH+. On the dipole moment of ArH+ Chemical Physics Letters. 141: 535-539. DOI: 10.1016/0009-2614(87)85076-5  0.362
1986 Larsson S, Pyykkö P. Relativistically parameterized extended Hückel calculations. IX: An iterative version with applications to some xenon, thorium and uranium compounds Chemical Physics. 101: 355-369. DOI: 10.1016/0301-0104(86)85071-6  0.381
1984 Laaksonen L, Sundholm D, Pyykkö P. TWO-DIMENSIONAL FULLY NUMERICAL MC SCF CALCULATIONS ON H2 AND LiH: THE DIPOLE MOMENT OF LiH Chemical Physics Letters. 105: 573-576. DOI: 10.1016/0009-2614(84)85659-6  0.302
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