Pekka Pyykkö

Research.com Recognitions

• 2026 - Research.com Chemistry in Finland Leader Award
• 2025 - Research.com Chemistry in Finland Leader Award
• 2022 - Research.com Chemistry in Finland Leader Award
• 2007 - Member of Academia Europaea

Overview

Best Publications

• Relativistic effects in structural chemistry

  Unknown

  2921
  Citations

• Strong Closed-Shell Interactions in Inorganic Chemistry

  Unknown

  2354
  Citations

• Molecular Single‐Bond Covalent Radii for Elements 1–118

  Unknown

  2184
  Citations

• Theoretical Chemistry of Gold

  Unknown

  1882
  Citations

• Molecular Double-Bond Covalent Radii for Elements Li–E112

  Unknown

  1340
  Citations

• Embedding transition-metal atoms in graphene: structure, bonding, and magnetism

  A. V. Krasheninnikov;A. V. Krasheninnikov;P. O. Lehtinen;Adam S. Foster;Adam S. Foster;P. Pyykkö

  1264
  Citations

• Relativity and the periodic system of elements

  Unknown

  1055
  Citations

• Additive Covalent Radii for Single-, Double-, and Triple-Bonded Molecules and Tetrahedrally Bonded Crystals: A Summary

  Unknown

  740
  Citations

• Theoretical chemistry of gold. III

  Unknown

  652
  Citations

• Relativistic Effects in Chemistry: More Common Than You Thought

  Unknown

  533
  Citations

• Year-2008 nuclear quadrupole moments

  Unknown

  467
  Citations

• Theory of the d¹⁰–d¹⁰ Closed‐Shell Attraction: 1. Dimers Near Equilibrium

  Unknown

  426
  Citations

• Triple-Bond Covalent Radii

  Unknown

  409
  Citations

• Molecular tweezers for hydrogen: synthesis, characterization, and reactivity.

  Victor Sumerin;Felix Schulz;Michiko Atsumi;Cong Wang

  407
  Citations

• Theoretical chemistry of gold. II

  Unknown

  406
  Citations

• Relativistic Quantum Chemistry

  Unknown

  363
  Citations

• Theoretische Chemie des Golds

  Pekka Pyykkö

  361
  Citations

• Cationic Gold(I) Complexes of Xenon and of Ligands Containing the Donor Atoms Oxygen, Nitrogen, Phosphorus, and Sulfur †

  Detlef Schröder;Helmut Schwarz;and Jan Hrušák;Pekka Pyykkö

  344
  Citations

• Icosahedral WAu12: A Predicted Closed-Shell Species, Stabilized by Aurophilic Attraction and Relativity and in Accord with the 18-Electron Rule This work was supported by The Academy of Finland. The computations were carried out at CSC, Espoo, Finland.

  Unknown

  337
  Citations

• 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

  Martin Kaupp;Olga L. Malkina;Vladimir G. Malkin;Pekka Pyykkö

  321
  Citations

• Fully numerical hartree-fock methods for molecules

  Leif Laaksonen;Pekka Pyykkö;Dage Sundholm

  299
  Citations

• Theory of d10−d10 Closed-Shell Attraction. III. Rings

  Pekka Pyykkö;Fernando Mendizabal

  282
  Citations

• Relativity, gold, closed-shell interactions, and CsAu.NH3.

  Pekka Pyykkö

  247
  Citations

• 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)†

  Pekka Pyykkö;Fernando Mendizabal

  238
  Citations

• Ab initio studies of the dimers (HgH2)2 and (HgMe2)2. Metallophilic attraction and the van der Waals radii of mercury

  Pekka Pyykkö;Michal Straka

  234
  Citations

• A transparent interpretation of the relativistic contribution to the N.M.R. ‘heavy atom chemical shift’

  Pekka Pyykkö;Andreas Görling;Notker Rösch

  231
  Citations

• Understanding the eighteen-electron rule

  Pekka Pyykkö

  221
  Citations

• Lithium-7, silicon-29, tin-119, and lead-207 NMR studies of phenyl-substituted Group 4 anions

  Ulf Edlund;Tore Lejon;Pekka Pyykko;T. K. Venkatachalam

  198
  Citations

• Two-dimensional, fully numerical molecular calculations

  Dage Sundholm;Pekka Pyykkö;Leif Laaksonen

  160
  Citations

• Matrix Infrared Spectroscopic and ab Initio Studies of ZnH2, CdH2, and Related Metal Hydride Species

  Tim M. Greene;Wendy Brown;Lester Andrews;Anthony J. Downs

  152
  Citations

• Relativistic, nearly basis-set-limit nuclear magnetic shielding constants of the rare gases He-Rn: A way to absolute nuclear magnetic resonance shielding scales

  Juha Vaara;Pekka Pyykkö

  147
  Citations

• 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

  Karl Wilhelm Klinkhammer;Pekka Pyykko

  140
  Citations

• A predicted organometallic series following a 32-electron principle: An@C28 (An = Th, Pa+, U2+, Pu4+).

  Jean-Pierre Dognon;Carine Clavaguéra;Pekka Pyykkö

  127
  Citations

• Trends in inversion barriers. I. Group‐15 hydrides

  Peter Schwerdtfeger;Liisa J. Laakkonen;Pekka Pyykkö

  125
  Citations

• Ab‐initio‐Rechnungen am Dimer (ClAuPH3)2 mit relativistischem Pseudopotential: Ist die „aurophile Attraktion”︁ ein Korrelationseffekt?

  Pekka Pyykkö;Yongfang Zhao

  123
  Citations

• How many hydrogen atoms can be bound to a metal? Predicted MH12 species.

  Laura Gagliardi;Pekka Pyykkö

  119
  Citations