Lista de obras - Andy Kerridge - Dominio Público Uruguay

A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency ⬇️

artículo científico publicado el 8 de enero de 2013

A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3(+).

artículo científico publicado en 2009

Ab initio molecular dynamics studies of hydroxide coordination of alkaline earth metals and uranyl

artículo científico publicado en 2019

Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy.

artículo científico publicado en 2016

Are the ground states of the later actinocenes multiconfigurational? All-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)2 (An = Th, U, Pu, Cm).

artículo científico publicado en 2009

Assessing covalency in equatorial U-N bonds: density based measures of bonding in BTP and isoamethyrin complexes of uranyl

artículo científico publicado en 2016

Concomitant Carboxylate and Oxalate Formation From the Activation of CO2 by a Thorium(III) Complex

artículo científico publicado en 2016

Coordination Chemistry and QTAIM Analysis of Homoleptic Dithiocarbamate Complexes, M(S2CNiPr2)4 (M = Ti, Zr, Hf, Th, U, Np)

artículo científico publicado en 2018

Dithio- and Diselenophosphinate Thorium(IV) and Uranium(IV) Complexes: Molecular and Electronic Structures, Spectroscopy, and Transmetalation Reactivity.

artículo científico publicado en 2015

Double Reduction of 4,4'-Bipyridine and Reductive Coupling of Pyridine by Two Thorium(III) Single-Electron Transfers

artículo científico publicado en 2016

Elucidation of the inverse trans influence in uranyl and its imido and carbene analogues via quantum chemical simulation

artículo científico publicado en 2018

How to Bend the Uranyl Cation via Crystal Engineering

artículo científico publicado en 2018

Importance of quantum tunneling in vacancy-hydrogen complexes in diamond

artículo científico publicado en 2005

Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study.

artículo científico publicado en 2016

Is cerocene really a Ce(III) compound? All-electron spin-orbit coupled CASPT2 calculations on M(eta(8)-C8H8)2 (M = Th, Pa, Ce)

artículo científico publicado en 2009

Ligand size dependence of U-N and U-O bond character in a series of uranyl hexaphyrin complexes: quantum chemical simulation and density based analysis

artículo científico publicado en 2017

Molecular Thin Films: A New Type of Magnetic Switch

article published in 2007

Neptunyl(vi) centred visible LMCT emission directly observable in the presence of uranyl(vi)

artículo científico publicado en 2015

Optical excitation of MgO nanoparticles; a computational perspective

artículo científico publicado en 2014

Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study

artículo científico publicado en 2013

Quantification of f-element covalency through analysis of the electron density: insights from simulation.

artículo científico publicado en 2017

Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution.

artículo científico publicado en 2011

Solubility prediction from first principles: a density of states approach

scientific article published on 01 August 2018

The coordination of Sr2+ by hydroxide: a density functional theoretical study ⬇️

artículo científico publicado el 21 de septiembre de 2011

The importance of second shell effects in the simulation of hydrated Sr²⁺ hydroxide complexes

artículo científico publicado en 2015

The inverse-trans-influence in tetravalent lanthanide and actinide bis(carbene) complexes

artículo científico publicado en 2017

Topological Study of Bonding in Aquo and Bis(triazinyl)pyridine Complexes of Trivalent Lanthanides and Actinides: Does Covalency Imply Stability?

artículo científico publicado en 2016

U-Oyl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation.

artículo científico publicado en 2015

Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase.

artículo científico publicado en 2017

White phosphorus activation by a Th(III) complex

artículo científico publicado en 2016

Yttrium complexes of arsine, arsenide, and arsinidene ligands.

artículo científico publicado en 2015

Lista de obras de Andy Kerridge

A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency ⬇️

A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3(+).

Ab initio molecular dynamics studies of hydroxide coordination of alkaline earth metals and uranyl

Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy.

Are the ground states of the later actinocenes multiconfigurational? All-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)2 (An = Th, U, Pu, Cm).

Assessing covalency in equatorial U-N bonds: density based measures of bonding in BTP and isoamethyrin complexes of uranyl

Concomitant Carboxylate and Oxalate Formation From the Activation of CO2 by a Thorium(III) Complex

Coordination Chemistry and QTAIM Analysis of Homoleptic Dithiocarbamate Complexes, M(S2CNiPr2)4 (M = Ti, Zr, Hf, Th, U, Np)

Dithio- and Diselenophosphinate Thorium(IV) and Uranium(IV) Complexes: Molecular and Electronic Structures, Spectroscopy, and Transmetalation Reactivity.

Double Reduction of 4,4'-Bipyridine and Reductive Coupling of Pyridine by Two Thorium(III) Single-Electron Transfers

Elucidation of the inverse trans influence in uranyl and its imido and carbene analogues via quantum chemical simulation

How to Bend the Uranyl Cation via Crystal Engineering

Importance of quantum tunneling in vacancy-hydrogen complexes in diamond

Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study.

Is cerocene really a Ce(III) compound? All-electron spin-orbit coupled CASPT2 calculations on M(eta(8)-C8H8)2 (M = Th, Pa, Ce)

Ligand size dependence of U-N and U-O bond character in a series of uranyl hexaphyrin complexes: quantum chemical simulation and density based analysis

Molecular Thin Films: A New Type of Magnetic Switch

Neptunyl(vi) centred visible LMCT emission directly observable in the presence of uranyl(vi)

Optical excitation of MgO nanoparticles; a computational perspective

Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study

Quantification of f-element covalency through analysis of the electron density: insights from simulation.

Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution.

Solubility prediction from first principles: a density of states approach

The coordination of Sr2+ by hydroxide: a density functional theoretical study ⬇️

The importance of second shell effects in the simulation of hydrated Sr²⁺ hydroxide complexes

The inverse-trans-influence in tetravalent lanthanide and actinide bis(carbene) complexes

Topological Study of Bonding in Aquo and Bis(triazinyl)pyridine Complexes of Trivalent Lanthanides and Actinides: Does Covalency Imply Stability?

U-Oyl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation.

Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase.

White phosphorus activation by a Th(III) complex

Yttrium complexes of arsine, arsenide, and arsinidene ligands.