Search filters

List of works by Pekka Pyykkö

A London-type formula for the dispersion interactions of endohedral A@B systems

article

A Predicted Organometallic Series Following a 32-Electron Principle: An@C28(An = Th, Pa+, U2+, Pu4+)

scientific article published on 01 January 2009

A new, centered 32-electron system: the predicted [U@Si20]6−-like isoelectronic series

A small spherical liquid: a DFT molecular dynamics study of WAu12.

scientific article

A suggested periodic table up to Z ≤ 172, based on Dirac–Fock calculations on atoms and ions ⬇️

scientific article published on October 22, 2010

A very short uranium–uranium bond: The predicted metastable U22+

scientific article published on 13 May 2005

Ab initio study of bonding trends among cyanamidophosphates (

scientific article published on 01 June 2000

Additive covalent radii for single-, double-, and triple-bonded molecules and tetrahedrally bonded crystals: a summary.

scientific article published on 8 September 2014

Au(n)Hg(m) clusters: mercury aurides, gold amalgams, or van der Waals aggregates?

scientific article published on 01 November 2009

Aurophilic attractions between a closed-shell molecule and a gold cluster

scientific article published on 01 January 2011

Aurophilicity: the effect of the neutral ligand L on [{ClAuL}(2) ] systems

scientific article published on 01 January 2011

Basis-set limit of the aurophilic attraction using the MP2 method: the examples of [ClAuPH3]2 dimer and [P(AuPH3)4]+ ion

scientific article published on 01 March 2008

Bonding trends in molecular compounds of lanthanides: the double-bonded carbene cations LnCH(2) (+) (Ln=Sc, Y, La-Lu)

scientific article published on 01 January 2010

Building on our achievements

scientific article published on 25 November 2008

Calculated Structure and Optical Properties of Tl(2)Pt(CN)(4)

scientific article published on 01 December 1996

Calculated energy levels of thallium and eka-thallium (element 113)

scientific article published on 01 June 1996

Calculated lanthanide contractions for molecular trihalides and fully hydrated ions: The contributions from relativity and 4f-shell hybridization

Calculations for XeOn(n= 2−4): Could the Xenon Dioxide Molecule Exist?†

scholarly article by Pekka Pyykkö & Toomas Tamm published April 2000 in Journal of Physical Chemistry A

Cesium and barium as honorary d elements: CsN 7 Ba as an example

Chemical properties of the predicted 32-electron systems Pu@Sn12 and Pu@Pb12

Chemistry of the 5g Elements: Relativistic Calculations on Hexafluorides.

scientific article published on 26 April 2017

Comparative calculations for the A-frame molecules [S(MPH3)2] (M=Cu, Ag, Au) at levels up to CCSD(T)

Comparative theoretical study of N-heterocyclic carbenes and other ligands bound to Au(I)

scientific article published on 01 October 2006

Coordination of pyridinethiols in gold(I) complexes.

scientific article published on 11 October 2007

Could uranium(XII)hexoxide, UO6 (Oh) exist?

scholarly article by Pekka Pyykkö et al published October 2000 in Chemical Physics Letters

Cover Feature: Understanding the Uniqueness of 2p Elements in Periodic Tables (Chem. Eur. J. 67/2020)

scientific article

Darmstadtium carbonyl and carbide resemble platinum carbonyl and carbide

scientific article published on 27 July 2004

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.

scientific article published on 8 May 2008

ESF works, don't change it

scientific article published in Nature

Element 118: The First Rare Gas with an Electron Affinity

scientific article

Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism

scientific article published on 26 March 2009

Estimation of Lamb-shift effects for molecules: Application to the rotation-vibration spectra of water

article

Experimental and Theoretical Studies of the d8−d10Interaction between Pd(II) and Au(I): Bis(chloro[(phenylthiomethyl)diphenylphosphine]gold(I))−dichloropalladium(II) and Related Systems

scientific article published on 01 October 2000

Experimental and theoretical treatment of hydrogen splitting and storage in boron–nitrogen systems

scholarly article by Victor Sumerin et al published August 2009 in Journal of Organometallic Chemistry

Formulations of the closed-shell interactions in endohedral systems

scientific article published on 12 May 2010

From nanostrips to nanorings: the elastic properties of gold-glued polyauronaphthyridines and polyacenes

scientific article published on 23 October 2007

Going from strength to strength ⬇️

scientific article published on November 26, 2010

Gold as intermolecular glue: a predicted planar triaurotriazine, C3Au3N3, isomer of gold cyanide

scientific article published on 01 July 2006

Gold as intermolecular glue: a theoretical study of nanostrips based on quinoline-type monomers

scientific article published on 17 April 2007

HgH4 and HgH6: further candidates for high-valent mercury compounds

scientific article published on 01 August 2002

How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH12Species

scientific article published on 01 November 2004

Icosahedral Au(72): a predicted chiral and spherically aromatic golden fullerene

scientific article published on 15 November 2007

Icosahedral WAu12: a predicted closed-shell species, stabilized by aurophilic attraction and relativity and in accord with the 18-electron rule

scientific article published on 01 June 2002

Introduction to the quantum chemistry 2012 issue

scientific article published on 01 January 2012

Is Octavalent Pu(VIII) Possible? Mapping the Plutonium Oxyfluoride Series PuO(n)F(8-2n) (n = 0-4).

scientific article published on 26 August 2015

Is the chemistry of lawrencium peculiar?

article

Large Shape Staggering in Neutron-Deficient Bi Isotopes

scientific article

Linear HThThH: a candidate for a Th-Th triple bond

scientific article published on 01 September 2005

Magically magnetic gadolinium

scientific article published on 01 August 2015

Magnetic-Field-Induced Quadrupole Splitting in Gaseous and LiquidX131eNMR: Quadratic and Quartic Field Dependence

scientific article published in Physical Review Letters

Magnetic-field-induced quadrupole coupling in the nuclear magnetic resonance of noble-gas atoms and molecules

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

Molecular Double-Bond Covalent Radii for Elements Liâ E112

scientific article (publication date: 23 November 2009)

Molecular Hydrogen Tweezers: Structure and Mechanisms by Neutron Diffraction, NMR, and Deuterium Labeling Studies in Solid and Solution

scientific article published on 29 November 2011

Molecular single-bond covalent radii for elements 1-118.

scientific article published in January 2009

Molecular tweezers for hydrogen: synthesis, characterization, and reactivity

scientific article published in October 2008

Nuclear quadrupole moments of bismuth

scientific article published on 11 September 2001

Nuclear stopping power of antiprotons

scientific article published on 30 October 2017

On the Extreme Oxidation States of Iridium

scientific article

On the nature of the short Pt–Tl bonds in model compounds [H5Pt–TlHn]n− ⬇️

scientific article published on 01 January 2003

One metal and forty nitrogens. Ab initio predictions for possible new high-energy pentazolides.

scientific article

Pocket and antipocket conformations for the CH4@C84 endohedral fullerene

Possible high-pressure structures of sulfur trioxide

scientific article published on 01 February 2002

Predicted Group 4 Tetra-azides M(N3)4(M = Ti−Hf, Th): The First Examples of Linear M−NNN Coordination

scientific article published on 01 May 2003

Predicting new, simple inorganic species by quantum chemical calculations: some successes

scientific article

Properties of WAu12

article

QED corrections to the binding energy of the eka-radon ( Z = 118 ) negative ion

scientific article (publication date: 28 February 2003)

Quantum Chemical Study of Trivalent Group 12 Fluorides

Refitted tetrahedral covalent radii for solids

scientific article

Relativistic effects in chemistry: more common than you thought

scientific article published on 30 January 2012

Relativistic effects in structural chemistry

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

Relativity and the Lead-Acid Battery

scientific article published in Physical Review Letters

Relativity and the mercury battery

scientific article published on 13 July 2011

Relativity and the periodic system of elements

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

scientific article published on October 2002

Scandium cycloheptanitride, ScN(7): a predicted high-energy molecule containing an [eta(7)-N(7)](3-) ligand

scholarly article by Laura Gagliardi et al published 3 October 2001 in Journal of the American Chemical Society

Simple Estimates for Eutectic Behavior

scientific article published on 05 December 2018

Strong Closed-Shell Interactions in Inorganic Chemistry

scientific article published on 01 May 1997

Structural and photophysical study on heterobimetallic complexes with d8-d10 interactions supported by carborane ligands: theoretical analysis of the emissive behaviour

scientific article published on 13 February 2014

Structural properties: magic nanoclusters of gold

scientific article published on 01 May 2007

Structure and bonding of the MCN molecules, M=Cu,Ag,Au,Rg

scientific article published on 01 June 2008

Study of the MAu6(M = Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold

The Formal Oxidation States of Iridium Now Run from −III to +IX

scientific article published on 16 December 2014

The RTAM electronic bibliography, version 17.0, on relativistic theory of atoms and molecules

scientific article published on 04 October 2013

The importance of being tetrahedral: the cadmium pyramids CdN; N = 4, 10, 20, 35 and 56

The physics behind chemistry and the periodic table

scientific article

The quest for beryllium peroxides.

scientific article

Theoretical Search for Very Short Metal–Actinide Bonds: NUIr and Isoelectronic Systems

scientific article published on 01 March 2004

Theoretical chemistry of gold

scientific article published on 01 August 2004

Theoretical chemistry of gold. III.

scientific article published on 03 July 2008

Theoretical study of H(2) splitting and storage by boron-nitrogen-based systems: a bimolecular case and some qualitative aspects

scientific article published on 16 November 2009

Theoretical study on the series of [Au(3)Cl (3)M (2)] complexes, with M = Li, Na, K, Rb, Cs

scientific article published on 26 February 2009

Towards a 32-Electron Principle: Pu@Pb12 and Related Systems

scientific article published on 01 January 2007

Triple-bond covalent radii

scientific article

Unbridged Au(II)-Au(II) bonds are theoretically allowed

scientific article

WAu12(CO)12?

scientific article published on 16 April 2010

η5-N5-−Metal−η7-N73-: A New Class of Compounds

Paulina is supported by:

About Paulina

Help