Pekka Pyykkö
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Finnish professor of Chemistry at the University of Helsinki
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Chemistry
Pekka Pyykkö's Degrees
- PhD Chemistry University of Helsinki
Why Is Pekka Pyykkö Influential?
(Suggest an Edit or Addition)According to Wikipedia, Veli Pekka Pyykkö is a Finnish academic. He was professor of Chemistry at the University of Helsinki. From 2009–2012, he was the chairman of the International Academy of Quantum Molecular Science. He is known for his extension to the periodic table of elements, known as the Pyykkö model.
Pekka Pyykkö's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Relativistic effects in structural chemistry (1988) (2166)
- Strong Closed-Shell Interactions in Inorganic Chemistry. (1997) (1746)
- Theoretical chemistry of gold. (2004) (1434)
- Molecular single-bond covalent radii for elements 1-118. (2009) (1388)
- Embedding transition-metal atoms in graphene: structure, bonding, and magnetism. (2009) (872)
- Molecular double-bond covalent radii for elements Li-E112. (2009) (860)
- Relativity and the periodic system of elements (1979) (834)
- Theoretical chemistry of gold. III. (2008) (543)
- Relativistic Quantum Chemistry (1978) (420)
- Spectroscopic nuclear quadrupole moments (2001) (419)
- Year-2008 nuclear quadrupole moments (2008) (396)
- Relativistic effects in chemistry: more common than you thought. (2012) (353)
- Additive covalent radii for single-, double-, and triple-bonded molecules and tetrahedrally bonded crystals: a summary. (2015) (351)
- Theoretical chemistry of gold. II (2005) (327)
- Theory of the d10–d10 Closed‐Shell Attraction: 1. Dimers Near Equilibrium (1997) (305)
- Molecular tweezers for hydrogen: synthesis, characterization, and reactivity. (2008) (300)
- Triple-bond covalent radii. (2005) (298)
- Icosahedral WAu12: A Predicted Closed‐Shell Species, Stabilized by Aurophilic Attraction and Relativity and in Accord with the 18‐Electron Rule (2002) (271)
- 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 (1998) (243)
- Cationic Gold(I) Complexes of Xenon and of Ligands Containing the Donor Atoms Oxygen, Nitrogen, Phosphorus, and Sulfur † (1998) (195)
- Ab initio Calculations on the (ClAuPH3)2 Dimer with Relativistic Pseudopotential: Is the “Aurophilic Attraction” a Correlation Effect? (1991) (184)
- Predicted ligand dependence of the Au(I)…Au(I) attraction in (XAuPH3)2 (1994) (178)
- Fully numerical hartree-fock methods for molecules (1986) (175)
- The physics behind chemistry and the periodic table. (2012) (152)
- Theory of d 10 -d 10 Closed-Shell Attraction. III. Rings (1998) (151)
- Relativity, gold, closed-shell interactions, and CsAu.NH3. (2002) (147)
- Understanding the eighteen-electron rule (2006) (141)
- A transparent interpretation of the relativistic contribution to the N.M.R. ‘heavy atom chemical shift’ (1987) (139)
- Dirac-Fock one-centre calculations. The molecules CuH, AgH and AuH including p-type symmetry functions (1976) (139)
- Theory of the d10–d10 Closed-Shell Attraction: 2. Long-Distance Behaviour and Nonadditive Effects in Dimers and Trimers of Type [(x-Au-L)n] (n = 2, 3; X = Cl, I, H; L = PH3, PMe3, -N≡CH)† (1997) (126)
- Ab initio studies of the dimers (HgH2)2 and (HgMe2)2. Metallophilic attraction and the van der Waals radii of mercury (2000) (120)
- Relativistically parameterized extended Hückel calculations (1981) (117)
- Lithium-7, silicon-29, tin-119, and lead-207 NMR studies of phenyl-substituted Group 4 anions (1987) (111)
- Relativistically parameterized extended Hückel theory (1979) (105)
- A suggested periodic table up to Z≤ 172, based on Dirac-Fock calculations on atoms and ions. (2011) (102)
- Aurophilicity: the effect of the neutral ligand L on [{ClAuL}(2) ] systems. (2011) (101)
- Two-dimensional, fully numerical molecular calculations (1985) (100)
- A predicted organometallic series following a 32-electron principle: An@C28 (An = Th, Pa+, U2+, Pu4+). (2009) (99)
- Relativistic Theory of Atoms and Molecules III (1986) (97)
- Relativistic, nearly basis-set-limit nuclear magnetic shielding constants of the rare gases He-Rn: A way to absolute nuclear magnetic resonance shielding scales (2003) (91)
- Icosahedral Au(72): a predicted chiral and spherically aromatic golden fullerene. (2008) (85)
- Experimental and theoretical treatment of hydrogen splitting and storage in boron–nitrogen systems (2009) (84)
- Icosahedral WAu12: a predicted closed-shell species, stabilized by aurophilic attraction and relativity and in accord with the 18-electron rule. (2002) (84)
- On the theory of pseudocontact N.M.R. shifts due to lanthanide complexes (1973) (81)
- On the relativistic theory of NMR chemical shifts (1983) (80)
- 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 (1995) (79)
- Relativity and the lead-acid battery. (2010) (79)
- Matrix Infrared Spectroscopic and ab Initio Studies of ZnH2, CdH2, and Related Metal Hydride Species (1995) (77)
- Towards a 32-electron principle: Pu@Pb12 and related systems. (2007) (77)
- Properties of WAu12 (2004) (76)
- Year-2017 nuclear quadrupole moments (2018) (75)
- Estimation of Lamb-shift effects for molecules: Application to the rotation-vibration spectra of water (2001) (74)
- Dirac-Fock One-Centre Calculations Part 8. The 1Σ States of ScH, YH, LaH, AcH, TmH, LuH and LrH (1979) (73)
- Relativistic pseudo-potential analysis of the weak Au(I)...Au(I) attraction (1992) (73)
- How many hydrogen atoms can be bound to a metal? Predicted MH12 species. (2004) (72)
- Nuclear quadrupole moment of lithium from combined fully numerical and discrete basis-set calculations on LiH (1984) (67)
- Two‐dimensional fully numerical solutions of molecular Schrödinger equations. I. One‐electron molecules (1983) (67)
- Ab initio study of bonding trends for f0 actinide oxyfluoride species (2001) (65)
- Hydrogen‐like relativistic corrections for electric and magnetic hyperfine integrals (1973) (65)
- Refitted tetrahedral covalent radii for solids (2012) (65)
- Why are hexavalent uranium cyanides rare while U–F and U–O bonds are common and short? (2003) (65)
- Calculated lanthanide contractions for molecular trihalides and fully hydrated ions: The contributions from relativity and 4f-shell hybridization (2006) (64)
- Two‐Dimensional fully numerical solutions of molecular Schrödinger equations. II. Solution of the Poisson equation and results for singlet states of H2 and HeH+ (1983) (64)
- Trends in inversion barriers. I. Group‐15 hydrides (1992) (64)
- Structural properties: magic nanoclusters of gold. (2007) (63)
- Relativistic pseudopotential calculations on Xe2, RnXe, and Rn2: The van der Waals properties of radon † (1998) (62)
- Dirac–Fock one-centre calculations. Part 7.—Divalent systems MH+ and MH2(M = Be, Mg, Ca, Sr, Ba, Ra, Zn, Cd, Hg, Yb and No) (1979) (60)
- Is the relativistic contraction of bond lengths an orbital-contraction effect? (1980) (60)
- Theory of the d10−d10 Closed-Shell Attraction. 4. X(AuL)nm+ Centered Systems (1998) (59)
- ELECTRIC QUADRUPOLE MOMENT OF THE 27AL NUCLEUS : CONVERGING RESULTS FROM THE ALF AND ALCL MOLECULES AND THE AL ATOM (1999) (59)
- Estimated valence-level Lamb shifts for group 1 and group 11 metal atoms (1998) (58)
- A very short uranium-uranium bond: the predicted metastable U(2)2+. (2005) (58)
- Dirac—Fock one-centre calculations. VI. The tetrahedral and octahedral model systems CeH4, ThH4, CrH6, MoH6, WH6, UH6 and (106)H6 (1978) (58)
- Molecular hydrogen tweezers: structure and mechanisms by neutron diffraction, NMR, and deuterium labeling studies in solid and solution. (2011) (58)
- Relativistically parameterized extended Hückel calculations. IX: An iterative version with applications to some xenon, thorium and uranium compounds (1986) (58)
- Two-dimensional fully numerical solutions of molecular Hartree-Fock equations: LiH and BH (1983) (58)
- Dirac—Fock one-centre calculations. The molecules BH, AlH, GaH, InH and TlH (1976) (57)
- Bonding and electronic structure in diatomic ThO: Quasirelativistic effective core potential calculations (1988) (56)
- Structure of tetrakis(phosphine)nitrido- or -phosphinidyne or arsinidyneultragold(1+): Td or C4v? (1993) (56)
- Search for effective local model potentials for simulation of quantum electrodynamic effects in relativistic calculations (2003) (55)
- Aurophilic attraction in binuclear complexes with Au(I) and Au(III). A theoretical study (2004) (54)
- The nuclear quadrupole moment of 14N obtained from finite-element MCHF calculationson N2+ (2p; 2P32) and N+ (2p2; 3P2 and 2p2; 1D2) (1997) (53)
- The Nuclear Quadrupole Moments of the 20 First Elements: High-Precision Calculations on Atoms and Small Molecules (1992) (53)
- Ab initio studies of bonding trends: Part 9. The dicyanamide-carbon suboxide-dicyanoether-cyanogen azide isoelectronic series ABCDE1 (1991) (52)
- Recent developments in the theory of f-element molecules (1987) (52)
- Nuclear quadrupole moment of nitrogen from combined fully numerical and discrete basis-set calculations on NO+ and N2 (1986) (51)
- Strong chemical bonds to gold. High level correlated relativistic results for diatomic AuBe+, AuC+, AuMg+, and AuSi+ (1998) (51)
- Nuclear quadrupole moments of bismuth. (2001) (50)
- 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. (2000) (49)
- Two-dimensional, fully numerical molecular calculations. IV: Hartree-Fock-Slater results on second-row diatomic molecules (1985) (48)
- Calculated self-energy contributions for an ns valence electron using the multiple-commutator method (1999) (48)
- REX calculations. 12. Iteration parameters for the 5f-element organometallics of thorium-neptunium. Geometries of thorium dioxide and uranyl ion revisited (1989) (48)
- Multinuclear NMR characterization of anionic clusters of the main-group elements germanium, tin, antimony, thallium, lead, and bismuth in nonaqueous solution (1986) (47)
- On the effect of d orbitals on relativistic bond-length contractions (1981) (46)
- Two-dimensional, fully numerical molecular calculations: XI. Hartree-Fock results for BeH+, LiHe+, CH+, NeH+, C2, BeO, LiF, NaH, MgH+, HeNe, LiNa and F2 (1987) (45)
- Spectral density analysis of nuclear spin-spin coupling: I. A Hulthén potential LCAO model for JX-H in hydrides XH4 (1975) (43)
- Ab initio study of bonding trends among the 14-electron diatomic systems: from B2 4- to F2 4+ (1989) (43)
- QED corrections to the binding energy of the eka-radon (Z=118) negative ion (2003) (42)
- Symmetry rules for the indirect nuclear spin-spin coupling tensor revisited (1982) (42)
- Finite-difference Dirac-Fock calculations of electric dipole polarisabilities for (ns)1 and (ns)2 atoms (1981) (42)
- Theoretical search for very short metal-actinide bonds: NUIr and isoelectronic systems. (2004) (42)
- Relativistically parameterized extended Hückel calculationsVI. Interpretation of nuclear spin—spin coupling constants in some organolead compounds (1982) (41)
- Relativistic pseudopotential calculation of bonding trends in XAum+n clusters (X = B−N, Al−S; n = 4−6) (1991) (41)
- The periodic table and the physics that drives it (2020) (40)
- Cesium and barium as honorary d elements: CsN7Ba as an example (2003) (40)
- The polarisability of Hg and the ground-state interaction potential of Hg2 (1994) (39)
- Coordination of pyridinethiols in gold(I) complexes. (2007) (39)
- Predicting new, simple inorganic species by quantum chemical calculations: some successes. (2012) (39)
- A London-type formula for the dispersion interactions of endohedral A@B systems. (2007) (39)
- Nuclear quadrupole moments of bromine and iodine from combined atomic and molecular data (2001) (38)
- On bonding in transition-metal helide ions (1984) (38)
- Aurophilic attractions between a closed-shell molecule and a gold cluster. (2011) (38)
- Dirac-Fock one-centre calculations. The model systems TiH4, ZrH4, HfH4 and (104)H4 (1977) (38)
- Relativistic effects in nuclear quadrupole coupling (1997) (37)
- Calculated structures of [AuCAu]2+ and related systems (2003) (36)
- Fully numerical hartree-fock calculations on the third-row diatomics AlF, SiO, PN, CS, BCl, SH- and P2 (1987) (36)
- A new, centered 32-electron system: the predicted [U@Si20]6−-like isoelectronic series (2012) (36)
- Bonding trends in molecular compounds of lanthanides: the double-bonded carbene cations LnCH(2) (+) (Ln=Sc, Y, La-Lu). (2010) (36)
- Calculated properties of XeH2 (1995) (35)
- Two-dimensional, fully numerical solutions of second-order Dirac equations for diatomic molecules. part 3 (1987) (35)
- Chemical bonds between noble metals and noble gases. Ab initio study of the neutral diatomics NiXe, PdXe and PtXe (1998) (35)
- Long-range interactions between polar molecules and metallic surfaces: A comparison of classical and density functional theory based models (2009) (35)
- Comparative calculations for the A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) at levels up to CCSD(T) (2005) (35)
- Calculations on indium and thallium cyclopentadienyls. Metal metal interactions and possible new species (1999) (34)
- THEORY OF INTERMOLECULAR INTERACTIONS (1999) (34)
- TWO-DIMENSIONAL FULLY NUMERICAL MC SCF CALCULATIONS ON H2 AND LiH: THE DIPOLE MOMENT OF LiH (1984) (34)
- Relativistic theory of atoms and molecules : a bibliography (1986) (33)
- Introduction to the quantum chemistry 2012 issue. (2012) (33)
- An ab initio study of bonding trends in the series BO33−, CO32−, NO3− and O4(D3h) (1989) (33)
- One metal and forty nitrogens. Ab initio predictions for possible new high-energy pentazolides. (2003) (33)
- Two-dimensional, fully numerical molecular calculations: VIII. Electric field gradients of diatomic hydrides LiH-ClH at the HFS level (1985) (31)
- Aurophilic attraction: the additivity and the combination with hydrogen bonds (2003) (31)
- Comparative theoretical study of N-heterocyclic carbenes and other ligands bound to Au(I). (2006) (31)
- Electron affinities of boron, aluminum, gallium, indium, and thallium (1997) (31)
- Proton, carbon, and cadmium nmr measurements and relativistic calculation of the cadmium-carbon coin tensor in dimethyl cadmium (1978) (30)
- Linear HThThH: a candidate for a Th-Th triple bond. (2005) (29)
- Ab initio study of bonding trends among the sulphur-containing 16-valence-electron ABC species: SBO−, SBS−, SNO+ and SXNen (1989) (29)
- Towards an accurate determination of the nuclear quadrupole moment of Li from molecular data: LiF (1988) (28)
- Calculated Structure and Optical Properties of Tl(2)Pt(CN)(4). (1996) (28)
- Ab initio study of bonding trends 6. The X ≡ Y and X = Y = Z species containing phosphorus (1990) (28)
- Quantum chemical study of trivalent group 12 fluorides. (2008) (28)
- An ab initio study of the aggregation of LAuX molecules and [LAuL]+[XAuX]− ions (1997) (28)
- Basis-set limit of the aurophilic attraction using the MP2 method: the examples of [ClAuPH3]2 dimer and [P(AuPH3)4]+ ion. (2008) (28)
- Predicted group 4 tetra-azides M(N3)(4) (M = Ti-Hf, Th): the first examples of linear M-NNN coordination. (2003) (27)
- The large range of uranyl bond lengths: Ab initio calculations on simple uranium-oxygen clusters (1991) (27)
- Dirac–Fock one-centre calculations show (114)H4 to resemble PbH4 (1977) (27)
- 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 (1988) (27)
- A note on nodal structures, partial screening, and periodic trends among alkali metals and alkaline earths (2001) (27)
- Formulations of the closed-shell interactions in endohedral systems. (2010) (27)
- Mössbauer spectroscopy as a nuclear probe for solid state transuranium chemistry (1991) (26)
- Rare-earth monocarbonyls MCO: comprehensive infrared observations and a transparent theoretical interpretation for M = Sc; Y; La–Lu (2012) (26)
- Ab initio study of bonding trends among the 22-electron ABA systems: Evidence for OOO2+ (1989) (26)
- Improved relativistic corrections to the Fermi-contact hyperfine Hamiltonian (1971) (25)
- Degree of accuracy in determining the nuclear electric quadrupole moment of radium (2005) (25)
- Magically magnetic gadolinium. (2015) (25)
- Perspective on Norman Ramsey's theories of NMR chemical shifts and nuclear spin–spin coupling (2000) (24)
- Determination of the 23Na nuclear quadrupole moment from molecular data for NaF and NaCl (1994) (24)
- A Study of the Interactions in an Extended Unsupported Gold-Silver Chain (2002) (24)
- On the Extreme Oxidation States of Iridium. (2015) (23)
- Chemical properties of the predicted 32-electron systems Pu@Sn12 and Pu@Pb12 (2010) (23)
- Nuclear quadrupole moments of Kr and Xe from molecular data (2001) (22)
- Darmstadtium carbonyl and carbide resemble platinum carbonyl and carbide. (2004) (22)
- Is Octavalent Pu(VIII) Possible? Mapping the Plutonium Oxyfluoride Series PuO(n)F(8-2n) (n = 0-4). (2015) (22)
- Fully numerical Hartree-Fock calculations on NaF, MgO, BeS, and ArH+. On the dipole moment of ArH+ (1987) (22)
- Au(n)Hg(m) clusters: mercury aurides, gold amalgams, or van der Waals aggregates? (2009) (21)
- Structural trends in atomic nuclei from laser spectroscopy of tin (2020) (21)
- Au22+ has bound excited states (2000) (21)
- Nuclear quadrupole moment of {sup 201}Hg (2005) (21)
- Is the Lamb shift chemically significant (2001) (21)
- Ab initio studies of bonding trends (1991) (21)
- Nuclear quadrupole moments of gallium isotopes obtained from finite-element MCHF calculations on the 4p2P3/2 state of Ga (1998) (20)
- Unbridged Au(II)-Au(II) bonds are theoretically allowed. (2013) (20)
- Relativistically parametrized extended‐Hückel calculations. II. Orbital energies of group‐IV tetrahalides and tetramethyls (1980) (20)
- HgH4 and HgH6: further candidates for high-valent mercury compounds. (2002) (20)
- The formal oxidation states of iridium now run from -III to +IX. (2015) (20)
- Study of the MAu6 (M = Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold (2004) (19)
- WAu12(CO)12? (2010) (19)
- Ab Initio Predictions for New Chemical Species (1990) (19)
- Pocket and antipocket conformations for the CH4@C84 endohedral fullerene (2007) (19)
- Calculated properties of the ‘empty’[AuPH3]2+4 and related systems: role of covalent and correlation contributions (1993) (19)
- Theoretical study of H(2) splitting and storage by boron-nitrogen-based systems: a bimolecular case and some qualitative aspects. (2010) (19)
- Identification and Structural Characterization of the Predominant Species Present in Alkaline Hydroxyberyllate Solutions (1998) (19)
- Structure and bonding of the MCN molecules, M=Cu,Ag,Au,Rg. (2008) (19)
- Is the chemistry of lawrencium peculiar? (2016) (18)
- Could uranium(XII)hexoxide, UO6 (Oh) exist? (2000) (18)
- A small spherical liquid: a DFT molecular dynamics study of WAu12. (2005) (17)
- Relativistically parameterized extended Hückel calculations. VII. Nuclear spin—spin coupling tensors and densities of states for cluster models of CdTe, HgTe and PbTe (1982) (17)
- Bonding analysis for sterically uncongested simple aurocarbons CnAum (2009) (17)
- The nuclear quadrupole moment of 45Sc (2000) (17)
- The nuclear quadrupole moment of from molecular data for ZrO and ZrS (2000) (17)
- The elements of Flatland: Hartree‐Fock atomic ground states in two dimensions for Z = 1–24 (1991) (17)
- Valence photoelectron spectrum of OsO_4: evidence for 5p semicore effects? (1993) (17)
- The r α-structure and anisotropy of the Hg-C indirect coupling constant of methylmercury nitrate dissolved in nematic and lyotropic liquid crystals (1980) (17)
- Vacuum-polarization corrections to the hyperfine-structure splitting of highly charged 209 83 Bi ions (1997) (16)
- Magnetic-field-induced quadrupole splitting in gaseous and liquid 131Xe NMR: quadratic and quartic field dependence. (2001) (16)
- Structure and Color of Substituted Pentaphenylbismuth (1990) (16)
- Aspects of bonding in small gold clusters (2013) (16)
- The RTAM electronic bibliography, version 17.0, on relativistic theory of atoms and molecules (2013) (15)
- Computational study of bonding trends in the metalloactinyl series EThM and MThM' (E = N - , O, F + ; M, M' = Ir - , Pt, Au + ) (2006) (15)
- Photoelectron spectra and their relativistic interpretation for gaseous bismuth trihalides (1982) (15)
- On second-order magnetic hyperfine interactions in one-electron atoms: connections between the Schrodinger, Dirac and quantum electrodynamical perturbation calculations (1973) (15)
- Determination of the 13C13C and 13C15N coupling constant anisotropies of acetonitrile partially oriented by nematic liquid crystals (1982) (15)
- Relativistic and nonrelativistic magnetic‐dipole hyperfine matrix elements for molecular calculations (1973) (15)
- Structural and photophysical study on heterobimetallic complexes with d8-d10 interactions supported by carborane ligands: theoretical analysis of the emissive behaviour. (2014) (15)
- Ab initio MCDHF calculations of electron–nucleus interactions (2015) (15)
- Ab initio calculations of the ground-state electron affinities of gallium and indium (1999) (15)
- On the relativistic theory of nuclear spin-spin coupling constants (1986) (15)
- Perspective on Norman Ramsey’s theories of NMR chemical shifts and nuclear spin—spin coupling (2000) (14)
- Spectral density analysis of nuclear spin—spin coupling. III. Scanning molecular orbital studies for 1JX-X in X2Hn, X = C, Si, N, P (1979) (14)
- Understanding the Uniqueness of 2p Elements in Periodic Tables (2020) (14)
- Calculated structures of SAu3+ and S(AuPH3)3+ (1995) (14)
- Comment on the magnetic dipole hyperfine interaction in the gold atom ground state (2008) (14)
- Relativity and the mercury battery. (2011) (14)
- Chemistry of the 5g Elements: Relativistic Calculations on Hexafluorides. (2017) (14)
- Calculated Structures of MO22+, MN2, and MP2 (M = Mo, W) (1997) (14)
- Al3+ · He: stability and spectroscopy (2004) (14)
- Relativistic molecular orbitals for the double group D3h (1977) (13)
- ESTIMATES OF THE BOUND-STATE QED CONTRIBUTIONS TO THE G-FACTOR OF VALENCE NS ELECTRONS IN ALKALI METAL ATOMS (1999) (13)
- Calculations for XeOn (n = 2−4): Could the Xenon Dioxide Molecule Exist?† (2000) (13)
- Isomerism of Aurated Phosphine Sulfides, Thiophosphinates, Thiophosphonates, and Thiophosphates: Structural and Quantum Chemical Studies (1999) (13)
- On nuclear pseudoquadrupole interactions in lithium fluoride and lithium bromide molecules (1970) (13)
- Is the Periodic Table all right ("PT OK")? (2016) (12)
- Deuteron quadrupole coupling in benzene: librational corrections using a temperature-dependent Einstein model, and summary. The symmetries of electric field gradients and conditions for eta = 1. (2008) (12)
- An improved value of the nuclear quadrupole moment of the 197 keV I = 52 excited state of 19F (1997) (12)
- Nuclear quadrupole moment of 201Hg (2005) (12)
- Relativistic Effects on Periodic Trends (1991) (12)
- Comment on “Basis Set Expansion Dirac—Fock SCF Calculations and Mbpt Refinement ” by Y. Ishikawa (1991) (11)
- Fully Numerical Calculations for Diatomic Systems (1989) (11)
- From nanostrips to nanorings: the elastic properties of gold-glued polyauronaphthyridines and polyacenes. (2008) (11)
- Strong chemical bonds in heavy diatomics: PtSi, PtTh and AuTh+ (2003) (11)
- Theoretical mapping of new L-(N+)-L family of species with donor-acceptor bonding between N+ and ligand L (2008) (11)
- Gold as intermolecular glue: a predicted planar triaurotriazine, C3Au3N3, isomer of gold cyanide. (2006) (11)
- Theoretical study on the series of [Au3Cl3M2] complexes, with M = Li, Na, K, Rb, Cs (2009) (10)
- Ab Initio Study of Bonding Trends among Cyanamidophosphates ([POn(NCN)4−n]3−) and Related Systems (2000) (10)
- Gold as intermolecular glue: a theoretical study of nanostrips based on quinoline-type monomers. (2007) (10)
- The quest for beryllium peroxides. (2001) (10)
- On the nature of the short Pt-Tl bonds in model compounds [H5Pt-TlHn]n-. (2003) (10)
- Bonding trends in MCH2 systems: Simple orbital interpretation and evidence for double bonds (2008) (9)
- On nuclear pseudoquadrupole effects in metals (1971) (9)
- Can triple bonds exist between gold and main-group elements? (1998) (9)
- Deuteron magnetic resonance in solid and liquid SiD4 above 36°K (1967) (9)
- Effect of nuclear volume on nuclear quadrupole coupling in molecules (1970) (9)
- Calculated properties of OCNS– and related species (1991) (9)
- An essay on periodic tables (2019) (8)
- A comparative study of the bonding in Ti(CH3)4 and the model system TiH4 (1979) (8)
- Comments on calculations of nuclear spin-spin coupling constants using the blinder operator (1975) (8)
- Theory of NMR Parameters. From Ramsey to Relativity, 1953 to 1983 (2004) (8)
- Spin-orbit excitation in the system I + I2: Relativistically parameterized extended-Hückel calculations (1984) (8)
- Hyperfine structure of the state of highly charged ions (1997) (8)
- Nuclear stopping power of antiprotons (2017) (8)
- Electric field gradient calculations with one-centre expansion wave functions (1967) (7)
- On the deuteron magnetic resonance in single crystals of ND4Cl and ND4Br (1966) (7)
- Semiempirical Relativistic Molecular Structure Calculations (1988) (6)
- Large Shape Staggering in Neutron-Deficient Bi Isotopes. (2021) (6)
- Deuteron magnetic resonance absorption in polycrystalline heavy methane between 1.4 and 73°K (1966) (6)
- Spectral density analysis of nuclear spin—spin coupling: II. Hartree-Fock LCAO studies for homonuclear coupling constants (1976) (6)
- Introduction to the Physical and Chemical Properties of Gold (2012) (6)
- Magnetic-field-induced quadrupole coupling in the nuclear magnetic resonance of noble-gas atoms and molecules (2004) (6)
- Ab initio study of the conformations of oxazolidine (1979) (5)
- Hyperfine structure of the 2 p 3 / 2 state of Li-like, B-like, and N-like 83 209 Bi ions (2003) (5)
- Calculated properties of PS2+ and PS3– (1990) (5)
- Two Fully Numerical Methods in Quantum Chemistry (1991) (5)
- Structure and stability of gold-substituted diborane, boranes, and borohydride ions (2000) (5)
- Theory of magnetic resonance parameters: Relativistic corrections and moment analysis (1972) (5)
- Simple Estimates for Eutectic Behavior. (2018) (5)
- Relativistic pseudopotential calculations, 1993–June 1999 (2000) (5)
- η 5 -N 5 - −Metal−η 7 -N 7 3- : A New Class of Compounds (2002) (4)
- Comment on some relativistic calculations (1980) (4)
- 1H and 13C n.m.r. spectra of dichloro(trans‐2‐chlorovinyl)arsine (1977) (4)
- The argon nuclear quadrupole moments (2018) (4)
- Possible high-pressure structures of sulfur trioxide. (2002) (3)
- What did Johan Gadolin Actually do (1996) (3)
- Predictions for possible new, doubly and triply bridged oxides and peroxides of C, N, P, and S (1999) (3)
- Power-law distribution of individual Hirsch indices, the comparison of merits in different fields, and the relation to a Pareto distribution (2006) (3)
- INDO calculations of spin densities in partially hydrogenated phenanthrene and anthracene radical anions (1972) (3)
- Hurricanes as heat engines : Two undergraduate problems (2007) (2)
- Relativistic extended Hückel studies of cluster models of solid HgTe, CdTe, and PbTe: Densities of states and nuclear spin–spin coupling (1983) (2)
- Fully Numerical Solution of Hartree-Fock and Similar Equations for Diatomic Molecules (1988) (2)
- Ab initio electronic factors of the A and B hyperfine structure constants for the 5s25p6sP1o1,3 states in Sn i (2021) (2)
- Valency and Bonding. A Natural Bond Orbital Donor‐Acceptor Perspective. Von Frank Weinhold und Clark Landis. (2006) (1)
- Valency and Bonding. A Natural Bond Orbital Donor–Acceptor Perspective. By F. Weinhold and C. Landis. (2006) (1)
- Calculation of the Bromine Nuclear Pseudoquadrupole Coupling Constant in the LiBr Molecule Using a Density-of-States Function Deduced from Overlap Integrals (1976) (1)
- ErratumVolune 31, No. 1 (1978), in the article “Proton, carbon and cadmium NMR measurements and relativistic calculation of the cadmium-carbon coupling tensor in dimethyl cadmium” (1979) (1)
- Nuclear quadrupole moment of ^2^0^1Hg (5 pages) (2005) (1)
- Proton and deuteron spin-lattice relaxation in PH4I and PD4I (1968) (1)
- Saturnenes Like Th@Au 6 D 6h : Ring‐Current Evidence for Au−Au Bonding Along the Gold Ring (2022) (1)
- Going from strength to strength. (2011) (1)
- Quantum Electrodynamical Effects (2000) (1)
- Building on our achievements. (2009) (1)
- CHEMISTRY OF GOLD: Relativity, aurophilicity, new species and precision spectroscopy (2009) (1)
- Preface to The Relativistic Quantum Chemistry Issue of Journal of Computer Chemistry, Japan (2014) (1)
- Relativistic calculations on hexafluorides (2019) (1)
- Line width transitions in the deuteron magnetic resonance of polycrystalline ND4Cl, ND4Br, and ND4I (1965) (1)
- Measurements of far-infrared absorption in some silicate glasses (1975) (1)
- Determining nuclear quadrupole moments of Bi and Sb from molecular data. (2023) (0)
- Relativistic Effects and Heavy-Element Chemistry (2000) (0)
- Highlights from recent literature (2002) (0)
- Cesium and barium as honorary d elements : CsN 7 Ba as an example GAGLIARDI , (0)
- Effects of irradiation and defects in nanoscale materials (2008) (0)
- Book reviews (1991) (0)
- Is the Au(I)⋯Au(I) 'aurophilic' attraction due to correlation or hybridization? (1993) (0)
- Title : Embedding Transition-Metal Atoms in Graphene : Structure , Bonding , and Magnetism Year : 2009 Version : Final (2015) (0)
- THEORY OF THE METALLOPHILIC ATTRACTION: THE PRESENT SITUATION (2009) (0)
- Links between soil CH4 cycling and tree-derived CH4 emissions on a forestry-drained peatland (2018) (0)
- The role of trees in the CH4 and N2O exchange in boreal forest (2020) (0)
- Multielectron Atoms: Results (2000) (0)
- Cover Feature: Understanding the Uniqueness of 2p Elements in Periodic Tables (Chem. Eur. J. 67/2020) (2020) (0)
- Multielectron Atoms: Methods (2000) (0)
- News on Heavy-Element Chemistry (2006) (0)
- CMS Papers 2007 (0)
- Scandium cycloheptanitride, ScN(7): a predicted high-energy molecule containing an [eta(7)-N(7)](3-) ligand. (2001) (0)
- Effect of the e2u near degeneracy on the initialization of indo spin density calculations in symmetrically ortho disubstituted benzenes (1975) (0)
- SCCJ Cafe – Season 3 – Theoretical Chemistry in Nordic (1) "The Lead-Acid Battery" (2012) (0)
- Solid-State Theory (2000) (0)
- Ulla Hamberg (1918-1985) (2011) (0)
- The 32-Electron Principle: A New Magic Number (2015) (0)
- ESF works, don't change it (1994) (0)
- Dirac-Fock one-centre expansion calculations on the molecular model systems ThH4 and UH6 (1979) (0)
- In My Element : How did I land in a gold mine? (2018) (0)
- The 32‐Electron Principle (2015) (0)
- Ab initio calculations of hyperfine structures of zinc and evaluation of the nuclear quadrupole moment Q(Zn) (2018) (0)
- Low D Regime (1993) (0)
- One-Particle Problems (1986) (0)
- QED and the Valence Shell (2006) (0)
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