Lista de obras - Nikolas Kaltsoyannis - Dominio Público Uruguay

A generic one-pot route to acyclic two-coordinate silylenes from silicon(IV) precursors: synthesis and structural characterization of a silylsilylene

artículo científico publicado en 2012

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

artículo científico publicado en 2009

A stable two-coordinate acyclic silylene

scientific article published on 06 April 2012

A structural and theoretical investigation of equatorial cis and trans uranyl phosphinimine and uranyl phosphine oxide complexes UO2Cl2(Cy3PNH)2 and UO2Cl2(Cy3PO)2

artículo científico publicado en 2007

An ab initio study of the electronic structure of BCl3(2+) and its decomposition pathways

artículo científico publicado en 2006

Are metal alkoxides linear owing to electrostatic repulsion?

artículo científico publicado en 2002

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

Back-bonding between an electron-poor, high-oxidation-state metal and poor π-acceptor ligand in a uranium(V)-dinitrogen complex

scientific article published on 19 August 2019

Bond-forming reactions of dications with molecules: a computational and experimental study of the mechanisms for the formation of HCF2+ from CF3(2+) and H2

scientific article published on 01 March 2006

Characterizing pressure-induced uranium C-H agostic bonds

artículo científico publicado en 2015

Computational analysis of M–O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, U)

artículo científico publicado en 2019

Computational investigation of the speciation of uranyl gluconate complexes in aqueous solution.

artículo científico publicado en 2011

Computational study of An-X bonding (An = Th, U; X = p-block-based ligands) in pyrrolic macrocycle-supported complexes from the quantum theory of atoms in molecules and bond energy decomposition analysis.

artículo científico publicado en 2016

Computational study of H2 binding to MH3 (M = Ti, V, or Cr)

scientific article published on 01 April 2019

Computational study of analogues of the uranyl ion containing the -N=U=N- unit: density functional theory calculations on UO2(2+), UON+, UN2, UO(NPH3)3+, U(NPH3)2(4+), [UCl4[NPR3]2] (R = H, Me), and [UOCl4[NP(C6H5)3]]

scientific article published on 01 December 2000

Computational study of silica-supported transition metal fragments for Kubas-type hydrogen storage

artículo científico publicado en 2010

Covalency in Ce(IV) and U(IV) halide and N-heterocyclic carbene bonds

artículo científico publicado en 2010

Covalency in the f element-chalcogen bond. computational studies of M[N(EPR2)2]3 (M = La, Ce, Pr, Pm, Eu, U, Np, Pu, Am, Cm; E = O, S, Se, Te; R = H, (i)Pr, Ph)

artículo científico publicado en 2008

Density Functional Theory-Based Prediction of Some Aqueous-Phase Chemistry of Superheavy Element 111. Roentgenium(I) Is the ‘Softest' Metal Ion

Density functional theory investigation of the geometric and electronic structures of [UO2(H2O)m(OH)n](2 - n) (n + m = 5)

artículo científico publicado en 2006

Do QTAIM metrics correlate with the strength of heavy element-ligand bonds?

artículo científico publicado en 2013

Does Covalency Increase or Decrease across the Actinide Series? Implications for Minor Actinide Partitioning ⬇️

artículo científico publicado el 5 de junio de 2012

Does covalency really increase across the 5f series? A comparison of molecular orbital, natural population, spin and electron density analyses of AnCp3 (An = Th-Cm; Cp = η(5)-C5H5)

artículo científico publicado en 2010

Electron localization in a mixed-valence diniobium benzene complex.

artículo científico publicado en 2014

Emergence of the structure-directing role of f-orbital overlap-driven covalency

scientific article published in Nature Communications

Energy decomposition analysis of metal-metal bonding in [M2X8]2- (X=Cl, br) complexes of 5f (U, Np, Pu), 5d (W, Re, Os), and 4d (Mo, Tc, Ru) elements

artículo científico publicado en 2007

Energy-Degeneracy-Driven Covalency in Actinide Bonding

scientific article published on 12 December 2018

Expanding metallaborane chemistry: an octahedral BH6moiety supported through M–H–B bridges

Formation of a U(VI)-Persulfide Complex during Environmentally Relevant Sulfidation of Iron (Oxyhydr)oxides

artículo científico publicado en 2019

Group 3 and lanthanide boryl compounds: syntheses, structures, and bonding analyses of Sc-B, Y-B, and Lu-B σ-coordinated NHC analogues

artículo científico publicado en 2011

Heterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb)

scientific article published on 12 September 2011

High Spin Ground States in Matryoshka Actinide Nanoclusters: A Computational Study

artículo científico publicado en 2017

Hole localization in [AlO4]0 defects in silica materials

artículo científico publicado en 2005

Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers.

artículo científico publicado en 2016

Inter- and intramolecular reactions of 1-deoxy-1-thio-1,6-anhydrosugars with α-diazoesters: synthesis of the tagetitoxin core by photochemical ylide rearrangement

artículo científico publicado en 2012

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

Is gluconate a good model for isosaccharinate in uranyl(vi) chemistry? A DFT study ⬇️

artículo científico publicado el 13 de marzo de 2012

Metal-metal bonding in molecular actinide compounds: electronic structure of [M2X8](2-) (M = U, Np, Pu; X = Cl, Br, I) complexes and comparison with d-block analogues

scientific article published on 31 October 2006

Molecular Structures of Two Metal Tetrakis(tetrahydroborates), Zr(BH4)4and U(BH4)4: Equilibrium Conformations and Barriers to Internal Rotation of the Triply Bridging BH4Groups

scientific article published on 01 December 2002

Mono(arene) Complexes of Thallium(I) Supported by a Weakly Coordinating Anion

Neptunium(vi) chain and neptunium(vi/v) mixed valence cluster complexes

artículo científico publicado en 2009

On the paucity of molecular actinide complexes with unsupported metal-metal bonds: a comparative investigation of the electronic structure and metal-metal bonding in U2X6 (X = Cl, F, OH, NH2, CH3) complexes and d-block analogues

scientific article published on 01 August 2006

Organometallic neptunium(III) complexes

artículo científico publicado en 2016

Photoelectron spectroscopy of Ce(η-C5H5)3 – Accessing two ion states on 4f ionization

artículo científico publicado en 2006

Planar trimethylenemethane dianion chemistry of lanthanide metallocenes: synthesis, structure, density functional theory analysis, and reactivity of [(C5Me5)2Ln]2[mu-eta3:eta3-C(CH2)(3] Complexes

artículo científico publicado en 2006

Polarised covalent thorium(IV)- and uranium(IV)-silicon bonds

scientific article published on 21 September 2020

Post Hartree-Fock calculations of pnictogen-uranium bonding in EUF (E = N-Bi)

artículo científico publicado en 2018

Probing the Nature of Acetylene Bound to the Active Site of a NiNa−Zeolite Y Catalyst by in situ Neutron Scattering

article by John F. C. Turner et al published August 2000 in Journal of Physical Chemistry

Probing the limits of alkaline earth-transition metal bonding: an experimental and computational study

artículo científico publicado en 2015

Probing the reactivity and electronic structure of a uranium(V) terminal oxo complex.

artículo científico publicado en 2011

Quantum chemical calculations on a selection of iodine-containing species (IO, OIO, INO3, (IO)2, I2O3, I2O4 and I2O5) of importance in the atmosphere

artículo científico publicado en 2008

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

artículo científico publicado en 2011

Quantum chemical topology and natural bond orbital analysis of M-O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np)

artículo científico publicado en 2020

Recent developments in computational actinide chemistry

artículo científico publicado en 2003

Seventeen-Coordinate Actinide Helium Complexes

artículo científico publicado en 2017

Small molecule activation by uranium tris(aryloxides): experimental and computational studies of binding of N2, coupling of CO, and deoxygenation insertion of CO2 under ambient conditions

scientific article published on 17 May 2011

Stable GaX2, InX2 and TlX2 radicals

artículo científico publicado en 2014

Structure, reactivity, and density functional theory analysis of the six-electron reductant, [(C5Me5)2U]2(mu-eta6:eta6-C6H6), synthesized via a new mode of (C5Me5)3M reactivity

artículo científico publicado en 2004

Synthesis and reactions of β-diketiminate-supported complexes with Mg-Fe or Yb-Fe bonds

artículo científico publicado en 2013

Synthesis and spectroscopic and computational characterization of the chalcogenido-substituted analogues of the uranyl ion, [OUE]2+ (E = S, Se).

artículo científico publicado en 2013

Synthesis, molecular and electronic structure of U(V)(O)[N(SiMe3)2]3.

artículo científico publicado en 2012

Synthesis, molecular and electronic structure, and reactions of a Zn-Hg-Zn bonded complex

artículo científico publicado en 2015

Synthesis, structure, and reactivity of uranium(vi) nitrides

artículo científico publicado en 2021

Systematic investigation of thorium(IV)- and uranium(IV)-ligand bonding in dithiophosphonate, thioselenophosphinate, and diselenophosphonate complexes.

artículo científico publicado en 2013

Tetravalent metal complexation by Keggin and lacunary phosphomolybdate anions

artículo científico publicado en 2008

Thallium(I) sandwich, multidecker, and ether complexes stabilized by weakly-coordinating anions: a spectroscopic, structural, and theoretical investigation

artículo científico publicado en 2007

The Kubas interaction in M(II) (M = Ti, V, Cr) hydrazine-based hydrogen storage materials: a DFT study.

artículo científico publicado en 2012

The Oxidation State of Ce in the Sandwich Molecule Cerocene

artículo científico publicado en 1996

The bond-forming reactions of atomic dications with neutral molecules: formation of ArNH+ and ArN+ from collisions of Ar2+ with NH3

scientific article published on 01 March 2004

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

artículo científico publicado el 21 de septiembre de 2011

The ditungsten decacarbonyl dianion

artículo científico publicado en 2020

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

artículo científico publicado en 2015

The reaction chemistry of plutonyl(VI) chloride complexes with triphenyl phosphineoxide and triphenyl phosphinimine

artículo científico publicado en 2010

The shortest Th-Th distance from a new type of quadruple bond

artículo científico publicado en 2017

The strength of actinide-element bonds from the quantum theory of atoms-in-molecules

artículo científico publicado en 2015

Thorium(IV) and Uranium(IV) trans-Calix[2]benzene[2]pyrrolide Alkyl and Alkynyl Complexes: Synthesis, Reactivity, and Electronic Structure

scholarly article by Markéta Suvova et al published 16 October 2017 in Organometallics

Thorium-ligand multiple bonds via reductive deprotection of a trityl group

artículo científico publicado en 2015

Transition metal hydrazide-based hydrogen-storage materials: the first atoms-in-molecules analysis of the Kubas interaction

artículo científico publicado en 2012

Transuranic Computational Chemistry

artículo científico publicado en 2017

Trivalent [(C5Me5)2(THF)Ln]2(mu-eta2:eta2-N2) complexes as reducing agents including the reductive homologation of CO to a ketene carboxylate, (mu-eta4-O2C-C=C=O)2-.

artículo científico publicado en 2006

Uncovering the Origin of Divergence in the CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis.

artículo científico publicado en 2018

Variable Photon Energy Photoelectron Spectroscopy and Magnetism of YbCp3and LuCp3†

artículo científico publicado en 2010

Variable photon energy photoelectron spectroscopy of tris-cyclopentadienyl lanthanides

artículo científico publicado en 2014

Lista de obras de Nikolas Kaltsoyannis

A generic one-pot route to acyclic two-coordinate silylenes from silicon(IV) precursors: synthesis and structural characterization of a silylsilylene

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

A stable two-coordinate acyclic silylene

A structural and theoretical investigation of equatorial cis and trans uranyl phosphinimine and uranyl phosphine oxide complexes UO2Cl2(Cy3PNH)2 and UO2Cl2(Cy3PO)2

An ab initio study of the electronic structure of BCl3(2+) and its decomposition pathways

Are metal alkoxides linear owing to electrostatic repulsion?

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).

Back-bonding between an electron-poor, high-oxidation-state metal and poor π-acceptor ligand in a uranium(V)-dinitrogen complex

Bond-forming reactions of dications with molecules: a computational and experimental study of the mechanisms for the formation of HCF2+ from CF3(2+) and H2

Characterizing pressure-induced uranium C-H agostic bonds

Computational analysis of M–O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, U)

Computational investigation of the speciation of uranyl gluconate complexes in aqueous solution.

Computational study of An-X bonding (An = Th, U; X = p-block-based ligands) in pyrrolic macrocycle-supported complexes from the quantum theory of atoms in molecules and bond energy decomposition analysis.

Computational study of H2 binding to MH3 (M = Ti, V, or Cr)

Computational study of analogues of the uranyl ion containing the -N=U=N- unit: density functional theory calculations on UO2(2+), UON+, UN2, UO(NPH3)3+, U(NPH3)2(4+), [UCl4[NPR3]2] (R = H, Me), and [UOCl4[NP(C6H5)3]]

Computational study of silica-supported transition metal fragments for Kubas-type hydrogen storage

Covalency in Ce(IV) and U(IV) halide and N-heterocyclic carbene bonds

Covalency in the f element-chalcogen bond. computational studies of M[N(EPR2)2]3 (M = La, Ce, Pr, Pm, Eu, U, Np, Pu, Am, Cm; E = O, S, Se, Te; R = H, (i)Pr, Ph)

Density Functional Theory-Based Prediction of Some Aqueous-Phase Chemistry of Superheavy Element 111. Roentgenium(I) Is the ‘Softest' Metal Ion

Density functional theory investigation of the geometric and electronic structures of [UO2(H2O)m(OH)n](2 - n) (n + m = 5)

Do QTAIM metrics correlate with the strength of heavy element-ligand bonds?

Does Covalency Increase or Decrease across the Actinide Series? Implications for Minor Actinide Partitioning ⬇️

Does covalency really increase across the 5f series? A comparison of molecular orbital, natural population, spin and electron density analyses of AnCp3 (An = Th-Cm; Cp = η(5)-C5H5)

Electron localization in a mixed-valence diniobium benzene complex.

Emergence of the structure-directing role of f-orbital overlap-driven covalency

Energy decomposition analysis of metal-metal bonding in [M2X8]2- (X=Cl, br) complexes of 5f (U, Np, Pu), 5d (W, Re, Os), and 4d (Mo, Tc, Ru) elements

Energy-Degeneracy-Driven Covalency in Actinide Bonding

Expanding metallaborane chemistry: an octahedral BH6moiety supported through M–H–B bridges

Formation of a U(VI)-Persulfide Complex during Environmentally Relevant Sulfidation of Iron (Oxyhydr)oxides

Group 3 and lanthanide boryl compounds: syntheses, structures, and bonding analyses of Sc-B, Y-B, and Lu-B σ-coordinated NHC analogues

Heterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb)

High Spin Ground States in Matryoshka Actinide Nanoclusters: A Computational Study

Hole localization in [AlO4]0 defects in silica materials

Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers.

Inter- and intramolecular reactions of 1-deoxy-1-thio-1,6-anhydrosugars with α-diazoesters: synthesis of the tagetitoxin core by photochemical ylide rearrangement

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)

Is gluconate a good model for isosaccharinate in uranyl(vi) chemistry? A DFT study ⬇️

Metal-metal bonding in molecular actinide compounds: electronic structure of [M2X8](2-) (M = U, Np, Pu; X = Cl, Br, I) complexes and comparison with d-block analogues

Molecular Structures of Two Metal Tetrakis(tetrahydroborates), Zr(BH4)4and U(BH4)4: Equilibrium Conformations and Barriers to Internal Rotation of the Triply Bridging BH4Groups

Mono(arene) Complexes of Thallium(I) Supported by a Weakly Coordinating Anion

Neptunium(vi) chain and neptunium(vi/v) mixed valence cluster complexes

On the paucity of molecular actinide complexes with unsupported metal-metal bonds: a comparative investigation of the electronic structure and metal-metal bonding in U2X6 (X = Cl, F, OH, NH2, CH3) complexes and d-block analogues

Organometallic neptunium(III) complexes

Photoelectron spectroscopy of Ce(η-C5H5)3 – Accessing two ion states on 4f ionization

Planar trimethylenemethane dianion chemistry of lanthanide metallocenes: synthesis, structure, density functional theory analysis, and reactivity of [(C5Me5)2Ln]2[mu-eta3:eta3-C(CH2)(3] Complexes

Polarised covalent thorium(IV)- and uranium(IV)-silicon bonds

Post Hartree-Fock calculations of pnictogen-uranium bonding in EUF (E = N-Bi)

Probing the Nature of Acetylene Bound to the Active Site of a NiNa−Zeolite Y Catalyst by in situ Neutron Scattering

Probing the limits of alkaline earth-transition metal bonding: an experimental and computational study

Probing the reactivity and electronic structure of a uranium(V) terminal oxo complex.

Quantum chemical calculations on a selection of iodine-containing species (IO, OIO, INO3, (IO)2, I2O3, I2O4 and I2O5) of importance in the atmosphere

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

Quantum chemical topology and natural bond orbital analysis of M-O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np)

Recent developments in computational actinide chemistry

Seventeen-Coordinate Actinide Helium Complexes

Small molecule activation by uranium tris(aryloxides): experimental and computational studies of binding of N2, coupling of CO, and deoxygenation insertion of CO2 under ambient conditions

Stable GaX2, InX2 and TlX2 radicals

Structure, reactivity, and density functional theory analysis of the six-electron reductant, [(C5Me5)2U]2(mu-eta6:eta6-C6H6), synthesized via a new mode of (C5Me5)3M reactivity

Synthesis and reactions of β-diketiminate-supported complexes with Mg-Fe or Yb-Fe bonds

Synthesis and spectroscopic and computational characterization of the chalcogenido-substituted analogues of the uranyl ion, [OUE]2+ (E = S, Se).

Synthesis, molecular and electronic structure of U(V)(O)[N(SiMe3)2]3.

Synthesis, molecular and electronic structure, and reactions of a Zn-Hg-Zn bonded complex

Synthesis, structure, and reactivity of uranium(vi) nitrides

Systematic investigation of thorium(IV)- and uranium(IV)-ligand bonding in dithiophosphonate, thioselenophosphinate, and diselenophosphonate complexes.

Tetravalent metal complexation by Keggin and lacunary phosphomolybdate anions

Thallium(I) sandwich, multidecker, and ether complexes stabilized by weakly-coordinating anions: a spectroscopic, structural, and theoretical investigation

The Kubas interaction in M(II) (M = Ti, V, Cr) hydrazine-based hydrogen storage materials: a DFT study.

The Oxidation State of Ce in the Sandwich Molecule Cerocene

The bond-forming reactions of atomic dications with neutral molecules: formation of ArNH+ and ArN+ from collisions of Ar2+ with NH3

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

The ditungsten decacarbonyl dianion

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

The reaction chemistry of plutonyl(VI) chloride complexes with triphenyl phosphineoxide and triphenyl phosphinimine

The shortest Th-Th distance from a new type of quadruple bond

The strength of actinide-element bonds from the quantum theory of atoms-in-molecules

Thorium(IV) and Uranium(IV) trans-Calix[2]benzene[2]pyrrolide Alkyl and Alkynyl Complexes: Synthesis, Reactivity, and Electronic Structure

Thorium-ligand multiple bonds via reductive deprotection of a trityl group

Transition metal hydrazide-based hydrogen-storage materials: the first atoms-in-molecules analysis of the Kubas interaction