Lista de obras - Pekka Pyykkö - Dominio Público Uruguay

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.

artículo científico publicado en 2005

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

artículo científico publicado el 22 de octubre de 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 (

artículo científico publicado en 2000

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

artículo científico publicado en 2014

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

artículo científico publicado en 2009

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

artículo científico publicado el 1 de enero de 2011

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

artículo científico publicado en 2011

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

artículo científico publicado en 2008

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

artículo científico publicado en 2010

Building on our achievements

scientific article published on 25 November 2008

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

artículo científico publicado en 1996

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

artículo científico publicado en 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.

artículo científico publicado en 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)

artículo científico publicado en 2006

Coordination of pyridinethiols in gold(I) complexes.

artículo científico publicado en 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)

artículo científico publicado en 2020

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.

artículo científico publicado en 2008

ESF works, don't change it

artículo científico publicado en 1994

Element 118: The First Rare Gas with an Electron Affinity

artículo científico publicado en 1996

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2007

Going from strength to strength ⬇️

artículo científico publicado el 26 de noviembre de 2010

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2007

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

artículo científico publicado en 2002

Introduction to the Quantum Chemistry 2012 Issue ⬇️

artículo científico publicado el 11 de enero de 2012

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

artículo científico publicado en 2015

Is the chemistry of lawrencium peculiar?

article

Large Shape Staggering in Neutron-Deficient Bi Isotopes

artículo científico publicado en 2021

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

artículo científico publicado en 2005

Magically magnetic gadolinium

artículo científico publicado en 2015

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

artículo científico publicado en 2001

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

artículo científico publicado en 2009

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

artículo científico publicado en 2011

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

artículo científico publicado en 2009

Molecular tweezers for hydrogen: synthesis, characterization, and reactivity

artículo científico publicado en 2008

Nuclear quadrupole moments of bismuth

artículo científico publicado en 2001

Nuclear stopping power of antiprotons

artículo científico publicado en 2017

On the Extreme Oxidation States of Iridium

artículo científico publicado en 2015

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

artículo científico publicado el 1 de enero de 2003

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

artículo científico publicado en 2003

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

artículo científico publicado en 2003

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

artículo científico publicado el 15 de febrero de 2012

Properties of WAu12

article

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

artículo científico publicado en 2003

Quantum Chemical Study of Trivalent Group 12 Fluorides

Refitted tetrahedral covalent radii for solids

artículo científico publicado en 2012

Relativistic Effects in Chemistry: More Common Than You Thought ⬇️

artículo científico publicado el 30 de enero de 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

artículo científico publicado en 2011

Relativity and the mercury battery ⬇️

artículo científico publicado el 13 de julio de 2011

Relativity and the periodic system of elements

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

artículo científico publicado en 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

artículo científico publicado en 2018

Strong Closed-Shell Interactions in Inorganic Chemistry

artículo científico publicado en 1997

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

artículo científico publicado en 2014

Structural properties: magic nanoclusters of gold

artículo científico publicado en 2007

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

artículo científico publicado en 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 Physics behind Chemistry and the Periodic Table ⬇️

artículo científico publicado el 21 de julio de 2011

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

artículo científico publicado en 2013

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

The quest for beryllium peroxides.

artículo científico publicado en 2001

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

artículo científico publicado en 2004

Theoretical chemistry of gold

scientific article published on 01 August 2004

Theoretical chemistry of gold. III.

artículo científico publicado en 2008

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

artículo científico publicado en 2009

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

artículo científico publicado en 2009

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

scientific article published on 01 January 2007

Triple-bond covalent radii

artículo científico publicado en 2005

Unbridged Au(ii)–Au(ii) bonds are theoretically allowed ⬇️

artículo científico publicado el 16 de enero de 2013

WAu12(CO)12?

artículo científico publicado en 2010

Lista de obras de Pekka Pyykkö

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

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

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.

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

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

Ab initio study of bonding trends among cyanamidophosphates (

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

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

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

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

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

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

Building on our achievements

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

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

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?†

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.

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)

Coordination of pyridinethiols in gold(I) complexes.

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

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

Darmstadtium carbonyl and carbide resemble platinum carbonyl and carbide

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.

ESF works, don't change it

Element 118: The First Rare Gas with an Electron Affinity

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

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

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

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

Formulations of the closed-shell interactions in endohedral systems

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

Going from strength to strength ⬇️

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

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

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

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

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

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

Introduction to the Quantum Chemistry 2012 Issue ⬇️

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

Is the chemistry of lawrencium peculiar?

Large Shape Staggering in Neutron-Deficient Bi Isotopes

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

Magically magnetic gadolinium

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

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

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

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

Molecular tweezers for hydrogen: synthesis, characterization, and reactivity

Nuclear quadrupole moments of bismuth

Nuclear stopping power of antiprotons

On the Extreme Oxidation States of Iridium

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

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

Pocket and antipocket conformations for the CH4@C84 endohedral fullerene

Possible high-pressure structures of sulfur trioxide

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

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

Properties of WAu12

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

Quantum Chemical Study of Trivalent Group 12 Fluorides

Refitted tetrahedral covalent radii for solids

Relativistic Effects in Chemistry: More Common Than You Thought ⬇️

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

Relativity and the mercury battery ⬇️

Relativity and the periodic system of elements

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

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

Simple Estimates for Eutectic Behavior

Strong Closed-Shell Interactions in Inorganic Chemistry