Lista de obras - Kirk A Peterson - Dominio Público Uruguay

A Computational Assessment of Actinide Dioxide Cations AnO22+ for An = U to Lr: The Limited Stability Range of the Hexavalent Actinyl Moiety, [O═An═O]2

scientific article published on 26 March 2020

A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO(-).

artículo científico publicado en 2016

A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene.

artículo científico publicado en 2017

A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene.

artículo científico publicado en 2017

A spectroscopic case for SPSi detection: The third-row in a single molecule

artículo científico publicado en 2016

Ab Initio Coupled Cluster Determination of the Heats of Formation of C2H2F2, C2F2, and C2F4 ⬇️

artículo científico publicado el 9 de febrero de 2011

Ab initio ro-vibronic spectroscopy of the Π2 PCS radical and Σ+1PCS- anion

artículo científico publicado en 2016

Ab initio spectroscopic characterization of the HNNO and ONHN radicals ⬇️

artículo científico publicado el 28 de febrero de 2011

Accurate ab initio potential energy surfaces for the 3A′′ and 3A′ electronic states of the O(3P)+HBr system ⬇️

artículo científico publicado el 7 de mayo de 2012

Accurate ab initio ro-vibronic spectroscopy of the $\tilde X^2 \Pi$X̃2Π CCN radical using explicitly correlated methods ⬇️

artículo científico publicado el 14 de octubre de 2011

Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification.

artículo científico publicado en 2017

Actinyl cation-cation interactions in the gas phase: an accurate thermochemical study

scientific article published on 29 March 2019

Activation of Water by Pentavalent Actinide Dioxide Cations: Characteristic Curium Revealed by a Reactivity Turn after Americium

scientific article published on 26 September 2019

Alkali Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex?

artículo científico publicado en 2017

Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches

scientific article published on 05 January 2021

Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn

scientific article published on 01 July 2019

Bond energies of ThO(+) and ThC(+): A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO

scientific article published on 01 May 2016

Bond energy of ThN+: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with N2 and NO

artículo científico publicado en 2019

Characterization of Carbenes via Hydrogenation Energies, Stability, and Reactivity: What's in a Name?

artículo científico publicado en 2017

Composite thermochemistry of gas phase U(VI)-containing molecules

scientific article published on 01 December 2014

Computational Study of Molecular Hydrogen Adsorption over Small (MO2) n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4).

artículo científico publicado en 2018

Correction to "Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory"

scientific article published on 16 September 2019

Correlation consistent basis sets for actinides. I. The Th and U atoms.

artículo científico publicado en 2015

Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.

artículo científico publicado en 2017

Correlation consistent basis sets for lanthanides: The atoms La-Lu

artículo científico publicado en 2016

Coupled Cluster Study of the Interactions of AnO2, AnO2+, and AnO22+ (An = U, Np) with N2 and CO

scientific article published on 18 March 2020

Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides

scientific article published on 16 January 2019

Erratum: "Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn" [J. Chem. Phys. 151, 024303 (2019)]

artículo científico publicado en 2019

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

artículo científico publicado en 2017

Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding

artículo científico publicado en 2020

Guided ion beam and theoretical studies of the bond energy of SmS.

artículo científico publicado en 2017

Molecular core-valence correlation effects involving the post-d elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets ⬇️

artículo científico publicado el 7 de noviembre de 2010

Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

artículo científico publicado en 2015

Noncovalent Interactions between Molecular Hydrogen and the Alkali Fluorides: H-H···F-M (M = Li, Na, K, Rb, Cs). High Level Theoretical Predictions and SAPT Analysis

artículo científico publicado en 2018

Polarizabilities of neutral atoms and atomic ions with a noble gas electron configuration

scientific article published on 01 November 2020

Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au3

scientific article published on 05 February 2019

Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium.

artículo científico publicado en 2017

Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory

scientific article published on 06 May 2019

Spectroscopic and theoretical studies of ThCl and ThCl.

artículo científico publicado en 2017

Static electric dipole polarizabilities of An(5+/6+) and AnO2 (+/2+) (An = U, Np, and Pu) ions

artículo científico publicado en 2014

Structural and Vibrational Properties of Iodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study

artículo científico publicado en 2017

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra.

artículo científico publicado en 2017

The Molpro quantum chemistry package

scientific article published on 01 April 2020

The bismuth tetramer Bi4: the ν3 key to experimental observation

scientific article published on 01 August 2018

The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations.

artículo científico publicado en 2017

The photoelectron spectra of the isomeric 1- and 2-methyltetrazoles; their equilibrium structures and vibrational analysis by ab initio calculations

scientific article published on 01 July 2018

Theoretical spectroscopy study of the low-lying electronic states of UX and UX(+), X = F and Cl

scientific article published on 01 November 2015

Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

artículo científico publicado en 2016

Lista de obras de Kirk A Peterson

A Computational Assessment of Actinide Dioxide Cations AnO22+ for An = U to Lr: The Limited Stability Range of the Hexavalent Actinyl Moiety, [O═An═O]2

A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO(-).

A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene.

A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene.

A spectroscopic case for SPSi detection: The third-row in a single molecule

Ab Initio Coupled Cluster Determination of the Heats of Formation of C2H2F2, C2F2, and C2F4 ⬇️

Ab initio ro-vibronic spectroscopy of the Π2 PCS radical and Σ+1PCS- anion

Ab initio spectroscopic characterization of the HNNO and ONHN radicals ⬇️

Accurate ab initio potential energy surfaces for the 3A′′ and 3A′ electronic states of the O(3P)+HBr system ⬇️

Accurate ab initio ro-vibronic spectroscopy of the $\tilde X^2 \Pi$X̃2Π CCN radical using explicitly correlated methods ⬇️

Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification.

Actinyl cation-cation interactions in the gas phase: an accurate thermochemical study

Activation of Water by Pentavalent Actinide Dioxide Cations: Characteristic Curium Revealed by a Reactivity Turn after Americium

Alkali Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex?

Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches

Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn

Bond energies of ThO(+) and ThC(+): A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO

Bond energy of ThN+: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with N2 and NO

Characterization of Carbenes via Hydrogenation Energies, Stability, and Reactivity: What's in a Name?

Composite thermochemistry of gas phase U(VI)-containing molecules

Computational Study of Molecular Hydrogen Adsorption over Small (MO2) n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4).

Correction to "Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory"

Correlation consistent basis sets for actinides. I. The Th and U atoms.

Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.

Correlation consistent basis sets for lanthanides: The atoms La-Lu

Coupled Cluster Study of the Interactions of AnO2, AnO2+, and AnO22+ (An = U, Np) with N2 and CO

Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides

Erratum: "Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn" [J. Chem. Phys. 151, 024303 (2019)]

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding

Guided ion beam and theoretical studies of the bond energy of SmS.

Molecular core-valence correlation effects involving the post-d elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets ⬇️

Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

Noncovalent Interactions between Molecular Hydrogen and the Alkali Fluorides: H-H···F-M (M = Li, Na, K, Rb, Cs). High Level Theoretical Predictions and SAPT Analysis

Polarizabilities of neutral atoms and atomic ions with a noble gas electron configuration

Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au3

Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium.

Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory

Spectroscopic and theoretical studies of ThCl and ThCl.

Static electric dipole polarizabilities of An(5+/6+) and AnO2 (+/2+) (An = U, Np, and Pu) ions

Structural and Vibrational Properties of Iodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra.

The Molpro quantum chemistry package

The bismuth tetramer Bi4: the ν3 key to experimental observation

The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations.

The photoelectron spectra of the isomeric 1- and 2-methyltetrazoles; their equilibrium structures and vibrational analysis by ab initio calculations

Theoretical spectroscopy study of the low-lying electronic states of UX and UX(+), X = F and Cl

Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?