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Refinado por: assunto: Ab Initio Calculations remover
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1
Redox Isomerism in the S3 State of the Oxygen‐Evolving Complex Resolved by Coupled Cluster Theory
Redox Isomerism in the S3 State of the Oxygen‐Evolving Complex Resolved by Coupled Cluster Theory
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Redox Isomerism in the S3 State of the Oxygen‐Evolving Complex Resolved by Coupled Cluster Theory

Drosou, Maria ; Pantazis, Dimitrios A.

Chemistry : a European journal, 2021-09, Vol.27 (50), p.12815-12825 [Periódico revisado por pares]

Weinheim: Wiley Subscription Services, Inc

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2
Theory and applications of atomic and ionic polarizabilities
Theory and applications of atomic and ionic polarizabilities
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Theory and applications of atomic and ionic polarizabilities

Mitroy, J ; Safronova, M S ; Clark, Charles W

Journal of physics. B, Atomic, molecular, and optical physics, 2010-10, Vol.43 (20), p.202001 [Periódico revisado por pares]

Bristol: IOP Publishing

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3
Symmetry broken and restored coupled-cluster theory: I. Rotational symmetry and angular momentum
Symmetry broken and restored coupled-cluster theory: I. Rotational symmetry and angular momentum
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Symmetry broken and restored coupled-cluster theory: I. Rotational symmetry and angular momentum

Duguet, T

Journal of physics. G, Nuclear and particle physics, 2015-02, Vol.42 (2), p.25107 [Periódico revisado por pares]

IOP Publishing

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4
Pnicogen Bonded Complexes of PO2X (X = F, Cl) with Nitrogen Bases
Pnicogen Bonded Complexes of PO2X (X = F, Cl) with Nitrogen Bases
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Pnicogen Bonded Complexes of PO2X (X = F, Cl) with Nitrogen Bases

Alkorta, Ibon ; Elguero, José ; Del Bene, Janet E

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (40), p.10497-10503 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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5
Atmospheric Significance of Water Clusters and Ozone–Water Complexes
Atmospheric Significance of Water Clusters and Ozone–Water Complexes
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Atmospheric Significance of Water Clusters and Ozone–Water Complexes

Anglada, Josep M ; Hoffman, Gerald J ; Slipchenko, Lyudmila V ; M.Costa, Marilia ; Ruiz-López, Manuel F ; Francisco, Joseph S

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (40), p.10381-10396 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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6
Pnicogen-Bonded Cyclic Trimers (PH2X)3 with X = F, Cl, OH, NC, CN, CH3, H, and BH2
Pnicogen-Bonded Cyclic Trimers (PH2X)3 with X = F, Cl, OH, NC, CN, CH3, H, and BH2
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Pnicogen-Bonded Cyclic Trimers (PH2X)3 with X = F, Cl, OH, NC, CN, CH3, H, and BH2

Alkorta, Ibon ; Elguero, José ; Del Bene, Janet E

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (23), p.4981-4987 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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7
Exploring (NH2F)2, H2FP:NFH2, and (PH2F)2 Potential Surfaces: Hydrogen Bonds or Pnicogen Bonds?
Exploring (NH2F)2, H2FP:NFH2, and (PH2F)2 Potential Surfaces: Hydrogen Bonds or Pnicogen Bonds?
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Exploring (NH2F)2, H2FP:NFH2, and (PH2F)2 Potential Surfaces: Hydrogen Bonds or Pnicogen Bonds?

Alkorta, Ibon ; Sánchez-Sanz, Goar ; Elguero, José ; Del Bene, Janet E

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-01, Vol.117 (1), p.183-191 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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8
CO Dimer: New Potential Energy Surface and Rovibrational Calculations
CO Dimer: New Potential Energy Surface and Rovibrational Calculations
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CO Dimer: New Potential Energy Surface and Rovibrational Calculations

Dawes, Richard ; Wang, Xiao-Gang ; Carrington, Tucker

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (32), p.7612-7630 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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9
Theoretical and Kinetic Study of the Reactions of Ketones with HO2 Radicals. Part I: Abstraction Reaction Channels
Theoretical and Kinetic Study of the Reactions of Ketones with HO2 Radicals. Part I: Abstraction Reaction Channels
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Theoretical and Kinetic Study of the Reactions of Ketones with HO2 Radicals. Part I: Abstraction Reaction Channels

MENDES, Jorge ; ZHOU, Chong-Wen ; CURRAN, Henry J

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (22), p.4515-4525 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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10
Characterizing Complexes with Pnicogen Bonds Involving sp2 Hybridized Phosphorus Atoms: (H2CPX)2 with X = F, Cl, OH, CN, NC, CCH, H, CH3, and BH2
Characterizing Complexes with Pnicogen Bonds Involving sp2 Hybridized Phosphorus Atoms: (H2CPX)2 with X = F, Cl, OH, CN, NC, CCH, H, CH3, and BH2
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Characterizing Complexes with Pnicogen Bonds Involving sp2 Hybridized Phosphorus Atoms: (H2CPX)2 with X = F, Cl, OH, CN, NC, CCH, H, CH3, and BH2

Del Bene, Janet E ; Alkorta, Ibon ; Elguero, José

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (31), p.6893-6903 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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